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4

>  <Formula> (4)
C22H18N4OS

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>  <Cat> (4)
S1005

>  <Name> (4)
Axitinib

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AG 013736

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VEGFR, PDGFR, c-Kit

>  <Form> (4)
Free Base

>  <CAS> (4)
319460-85-0

>  <URL> (4)
http://www.selleckchem.com/products/Axitinib.html

$$$$
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5

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C27H32ClN5O5

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Saracatinib (AZD0530)

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N/A 

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Src, Bcr-Abl

>  <Form> (5)
Free Base

>  <CAS> (5)
379231-04-6

>  <URL> (5)
http://www.selleckchem.com/products/AZD0530.html

$$$$
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csChFnd80/03291913072D

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6

>  <Formula> (6)
C17H15BrClFN4O3

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>  <Cat> (6)
S1008

>  <Name> (6)
AZD6244 (Selumetinib)

>  <Synonyms> (6)
ARRY-142886 

>  <Target> (6)
MEK

>  <Form> (6)
Free Base

>  <CAS> (6)
606143-52-6

>  <URL> (6)
http://www.selleckchem.com/products/AZD6244.html

$$$$
untitled.cdx
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>  <Formula> (7)
C19H25BN4O4

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>  <Name> (7)
Bortezomib (Velcade)

>  <Synonyms> (7)
MG-341, PS-341

>  <Target> (7)
Proteasome

>  <Form> (7)
Free Base

>  <CAS> (7)
179324-69-7

>  <URL> (7)
http://www.selleckchem.com/products/Bortezomib.html

$$$$
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>  <Mol_ID> (8)
8

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Bosutinib (SKI-606)

>  <Synonyms> (8)
N/A 

>  <Target> (8)
Src

>  <Form> (8)
Free Base

>  <CAS> (8)
380843-75-4

>  <URL> (8)
http://www.selleckchem.com/products/Bosutinib.html

$$$$
untitled.cdx
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>  <Mol_ID> (9)
9

>  <Formula> (9)
C25H27FN4O3

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450.5052832

>  <Cat> (9)
S1017

>  <Name> (9)
Cediranib (AZD2171)

>  <Synonyms> (9)
Recentin 

>  <Target> (9)
VEGFR, Flt

>  <Form> (9)
Free Base

>  <CAS> (9)
288383-20-0

>  <URL> (9)
http://www.selleckchem.com/products/Cediranib.html

$$$$
CI1040.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (10)
10

>  <Formula> (10)
C17H14ClF2IN2O2

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478.6595364

>  <Cat> (10)
S1020

>  <Name> (10)
CI-1040 (PD184352)

>  <Synonyms> (10)
N/A 

>  <Target> (10)
MEK 

>  <Form> (10)
Free Base

>  <CAS> (10)
212631-79-3

>  <URL> (10)
http://www.selleckchem.com/products/CI-1040-(PD184352).html

$$$$
Dasatinib.cdx
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>  <Mol_ID> (11)
11

>  <Formula> (11)
C22H26ClN7O2S

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Dasatinib

>  <Synonyms> (11)
BMS-354825

>  <Target> (11)
Src, Bcr-Abl, c-Kit

>  <Form> (11)
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>  <CAS> (11)
302962-49-8

>  <URL> (11)
http://www.selleckchem.com/products/Dasatinib.html

$$$$
untitled.cdx
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mTOR

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Free Base

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572924-54-0

>  <URL> (12)
http://www.selleckchem.com/products/Deforolimus.html

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13

>  <Formula> (13)
C22H24ClFN4O3

>  <MolWeight> (13)
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S1025

>  <Name> (13)
Gefitinib (ZD1839)

>  <Synonyms> (13)
N/A

>  <Target> (13)
EGFR

>  <Form> (13)
Free Base

>  <CAS> (13)
184475-35-2

>  <URL> (13)
http://www.selleckchem.com/products/Gefitinib.html

$$$$
Imatinib Mesylate.cdx
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14

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C30H35N7O4S

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Imatinib Mesylate (STI571)

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CGP-57148B, ST-1571 Mesylate

>  <Target> (14)
PDGFR, c-Kit, Bcr-Abl

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Mesylate

>  <CAS> (14)
220127-57-1

>  <URL> (14)
http://www.selleckchem.com/products/Imatinib-Mesylate.html

$$$$
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Lenalidomide (CC-5013)

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CC-5013

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TNF-alpha

>  <Form> (15)
Free Base

>  <CAS> (15)
191732-72-6

>  <URL> (15)
http://www.selleckchem.com/products/Lenalidomide.html

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16

>  <Formula> (16)
C21H23N3O2

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349.42622

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S1030

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Panobinostat (LBH589)

>  <Synonyms> (16)
N/A 

>  <Target> (16)
HDAC 

>  <Form> (16)
Free Base

>  <CAS> (16)
404950-80-7

>  <URL> (16)
http://www.selleckchem.com/products/LBH-589.html

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untitled.cdx
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>  <Mol_ID> (17)
17

>  <Formula> (17)
C16H14F3IN2O4

>  <MolWeight> (17)
482.1930396

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S1036

>  <Name> (17)
PD0325901

>  <Synonyms> (17)
N/A

>  <Target> (17)
MEK 

>  <Form> (17)
Free Base

>  <CAS> (17)
391210-10-9

>  <URL> (17)
http://www.selleckchem.com/products/PD-0325901.html

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Dimesna.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (18)
18

>  <Formula> (18)
C4H8Na2O6S4

>  <MolWeight> (18)
326.34226

>  <Cat> (18)
S1201 

>  <Name> (18)
Dimesna

>  <Synonyms> (18)
BNP7787, Tavocept, BioNumerik

>  <Target> (18)
Others

>  <Form> (18)
Disodium salt

>  <CAS> (18)
16208-51-8

>  <URL> (18)
http://www.selleckchem.com/products/Dimesna.html

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AR-42.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (19)
19

>  <Formula> (19)
C18H20N2O3

>  <MolWeight> (19)
312.363

>  <Cat> (19)
S2244

>  <Name> (19)
AR-42 (HDAC-42)

>  <Synonyms> (19)
OSU-HDAC42

>  <Target> (19)
HDAC 

>  <Form> (19)
Free Base

>  <CAS> (19)
935881-37-1

>  <URL> (19)
http://www.selleckchem.com/products/AR-42-HDAC-42.html

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20

>  <Formula> (20)
C19H16N4O3

>  <MolWeight> (20)
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>  <Cat> (20)
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>  <Name> (20)
PI-103

>  <Synonyms> (20)
N/A

>  <Target> (20)
DNA-PK, PI3K, mTOR

>  <Form> (20)
Free Base

>  <CAS> (20)
371935-74-9

>  <URL> (20)
http://www.selleckchem.com/products/PI-103.html

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csChFnd80/03291913072D

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>  <Mol_ID> (21)
21

>  <Formula> (21)
C51H79NO13

>  <MolWeight> (21)
914.17186

>  <Cat> (21)
S1039

>  <Name> (21)
Rapamycin (Sirolimus)

>  <Synonyms> (21)
N/A 

>  <Target> (21)
mTOR 

>  <Form> (21)
Free Base

>  <CAS> (21)
53123-88-9

>  <URL> (21)
http://www.selleckchem.com/products/Rapamycin.html

$$$$

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>  <Mol_ID> (22)
22

>  <Formula> (22)
C28H24ClF3N4O6S

>  <MolWeight> (22)
637.0265696

>  <Cat> (22)
S1040

>  <Name> (22)
Sorafenib Tosylate

>  <Synonyms> (22)
Bay 43-9006 

>  <Target> (22)
VEGFR, PDGFR, Raf

>  <Form> (22)
Tosylate

>  <CAS> (22)
475207-59-1

>  <URL> (22)
http://www.selleckchem.com/products/Sorafenib-Tosylate.html

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (23)
23

>  <Formula> (23)
C15H13N3S

>  <MolWeight> (23)
267.34882

>  <Cat> (23)
S1041

>  <Name> (23)
STF-62247

>  <Synonyms> (23)
N/A

>  <Target> (23)
Others

>  <Form> (23)
Free Base

>  <CAS> (23)
315702-99-9

>  <URL> (23)
http://www.selleckchem.com/products/STF-62247.html

$$$$
vorinostat.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (24)
24

>  <Formula> (24)
C14H20N2O3

>  <MolWeight> (24)
264.3202

>  <Cat> (24)
S1047

>  <Name> (24)
Vorinostat (SAHA, MK0683)

>  <Synonyms> (24)
SAHA, MK0683, suberoylanilide hydroxamic acid

>  <Target> (24)
HDAC

>  <Form> (24)
Free Base

>  <CAS> (24)
149647-78-9

>  <URL> (24)
http://www.selleckchem.com/products/Vorinostat-(SAHA).html

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (25)
25

>  <Formula> (25)
C23H28N8OS

>  <MolWeight> (25)
464.58642

>  <Cat> (25)
S1048

>  <Name> (25)
VX-680 (MK-0457, Tozasertib)

>  <Synonyms> (25)
N/A 

>  <Target> (25)
Aurora Kinase

>  <Form> (25)
Free Base

>  <CAS> (25)
639089-54-6

>  <URL> (25)
http://www.selleckchem.com/products/VX-680(MK-0457).html

$$$$
Y-27632 2HCL.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (26)
26

>  <Formula> (26)
C14H23Cl2N3O

>  <MolWeight> (26)
320.25792

>  <Cat> (26)
S1049

>  <Name> (26)
Y-27632 2HCl

>  <Synonyms> (26)
N/A

>  <Target> (26)
ROCK

>  <Form> (26)
Dihydrochloride

>  <CAS> (26)
129830-38-2

>  <URL> (26)
http://www.selleckchem.com/products/Y-27632.html

$$$$
untitled.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (27)
27

>  <Formula> (27)
C19H20N4O2S2

>  <MolWeight> (27)
400.5177

>  <Cat> (27)
S1052

>  <Name> (27)
Elesclomol (STA-4783)

>  <Synonyms> (27)
STA-4783

>  <Target> (27)
HSP

>  <Form> (27)
Free Base

>  <CAS> (27)
488832-69-5

>  <URL> (27)
http://www.selleckchem.com/products/Elesclomol.html

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (28)
28

>  <Formula> (28)
C21H20N4O3

>  <MolWeight> (28)
376.4085

>  <Cat> (28)
S1053

>  <Name> (28)
Entinostat (MS-275, SNDX-275)

>  <Synonyms> (28)
SNDX-275

>  <Target> (28)
HDAC 

>  <Form> (28)
Free Base

>  <CAS> (28)
209783-80-2

>  <URL> (28)
http://www.selleckchem.com/products/MS-275.html

$$$$
untitled.cdx
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 39 45  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (29)
29

>  <Formula> (29)
C32H29N5O2

>  <MolWeight> (29)
515.60496

>  <Cat> (29)
S1055

>  <Name> (29)
Enzastaurin (LY317615)

>  <Synonyms> (29)
N/A 

>  <Target> (29)
PKC 

>  <Form> (29)
Free Base

>  <CAS> (29)
170364-57-5

>  <URL> (29)
http://www.selleckchem.com/products/Enzastaurin.html

$$$$
1.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (30)
30

>  <Formula> (30)
C21H23N3O4S

>  <MolWeight> (30)
413.49002

>  <Cat> (30)
S1057

>  <Name> (30)
Obatoclax mesylate (GX15-070)

>  <Synonyms> (30)
N/A 

>  <Target> (30)
Bcl-2 

>  <Form> (30)
Mesylate

>  <CAS> (30)
803712-79-0

>  <URL> (30)
http://www.selleckchem.com/products/Obatoclax-Mesylate.html

$$$$
AZD2281.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (31)
31

>  <Formula> (31)
C24H23FN4O3

>  <MolWeight> (31)
434.4628232

>  <Cat> (31)
S1060

>  <Name> (31)
Olaparib (AZD2281, Ku-0059436)

>  <Synonyms> (31)
KU-0059436 

>  <Target> (31)
PARP 

>  <Form> (31)
Free Base

>  <CAS> (31)
763113-22-0

>  <URL> (31)
http://www.selleckchem.com/products/AZD2281(Olaparib).html

$$$$
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csChFnd80/03291913072D

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548472-68-0

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http://www.selleckchem.com/products/Nutlin-3.html

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c-Kit, PDGFR, FGFR, FAK

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Free Base

>  <CAS> (33)
790299-79-5

>  <URL> (33)
http://www.selleckchem.com/products/Masitinib-(AB1010).html

$$$$
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34

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C23H27N7O3S2

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RG7321

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PI3K 

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957054-30-7

>  <URL> (34)
http://www.selleckchem.com/products/GDC-0941.html

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>  <Formula> (35)
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301836-41-9

>  <URL> (35)
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747412-49-3

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475110-96-4

>  <URL> (37)
http://www.selleckchem.com/products/ZSTK474.html

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GSK-3 

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280744-09-4

>  <URL> (38)
http://www.selleckchem.com/products/SB-216763.html

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152121-47-6

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M  END
>  <Mol_ID> (40)
40

>  <Formula> (40)
C20H14FN3O

>  <MolWeight> (40)
331.3430632

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S1077

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SB202190 (FHPI)

>  <Synonyms> (40)
N/A

>  <Target> (40)
p38 MAPK 

>  <Form> (40)
Free Base

>  <CAS> (40)
152121-30-7

>  <URL> (40)
http://www.selleckchem.com/products/SB-202190.html

$$$$

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>  <Mol_ID> (41)
41

>  <Formula> (41)
C25H23Cl2N5O

>  <MolWeight> (41)
480.38902

>  <Cat> (41)
S1078

>  <Name> (41)
MK-2206 dihydrochloride

>  <Synonyms> (41)
N/A

>  <Target> (41)
Akt

>  <Form> (41)
Dihydrochloride

>  <CAS> (41)
1032350-13-2

>  <URL> (41)
http://www.selleckchem.com/products/MK-2206.html

$$$$
untitled.cdx
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>  <Mol_ID> (42)
42

>  <Formula> (42)
C28H30ClN5O4S

>  <MolWeight> (42)
568.0869

>  <Cat> (42)
S1080

>  <Name> (42)
SU11274

>  <Synonyms> (42)
PKI-SU11274

>  <Target> (42)
c-Met 

>  <Form> (42)
Free Base

>  <CAS> (42)
658084-23-2

>  <URL> (42)
http://www.selleckchem.com/products/SU11274.html

$$$$
untitled.cdx
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>  <Mol_ID> (43)
43

>  <Formula> (43)
C19H14Cl2N2O3S

>  <MolWeight> (43)
421.29706

>  <Cat> (43)
S1082

>  <Name> (43)
Vismodegib (GDC-0449)

>  <Synonyms> (43)
N/A 

>  <Target> (43)
Hedgehog, P-gp

>  <Form> (43)
Free Base

>  <CAS> (43)
879085-55-9

>  <URL> (43)
http://www.selleckchem.com/products/GDC-0449.html

$$$$
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VEGFR, FGFR

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649735-46-6

>  <URL> (44)
http://www.selleckchem.com/products/Brivanib.html

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HDAC 

>  <Form> (45)
Free Base

>  <CAS> (45)
414864-00-9

>  <URL> (45)
http://www.selleckchem.com/products/Belinostat.html

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SAR240550 

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PARP 

>  <Form> (46)
Free Base

>  <CAS> (46)
160003-66-7

>  <URL> (46)
http://www.selleckchem.com/products/BSI-201.html

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NVP-ADW742

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ADW742

>  <Target> (47)
IGF-1R

>  <Form> (47)
Free Base

>  <CAS> (47)
475488-23-4

>  <URL> (47)
http://www.selleckchem.com/products/NVP-ADW742.html

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>  <Name> (48)
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>  <Target> (48)
HDAC 

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>  <CAS> (48)
783355-60-2

>  <URL> (48)
http://www.selleckchem.com/products/PCI-24781.html

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587871-26-9

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http://www.selleckchem.com/products/KU-55933.html

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>  <Target> (50)
IGF-1R

>  <Form> (50)
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>  <CAS> (50)
1089283-49-7

>  <URL> (50)
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$$$$
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956905-27-4

>  <URL> (51)
http://www.selleckchem.com/products/PF-04217903.html

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>  <Mol_ID> (53)
53

>  <Formula> (53)
C19H21FN3O5P

>  <MolWeight> (53)
421.3593042

>  <Cat> (53)
S1098

>  <Name> (53)
Rucaparib (AG-014699,PF-01367338) phosphate

>  <Synonyms> (53)
AG-014447 

>  <Target> (53)
PARP 

>  <Form> (53)
Phosphate

>  <CAS> (53)
459868-92-9

>  <URL> (53)
http://www.selleckchem.com/products/AG-014699.html

$$$$
1.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (54)
54

>  <Formula> (54)
C25H15ClF2N4O2

>  <MolWeight> (54)
476.8620064

>  <Cat> (54)
S1100

>  <Name> (54)
MLN8054

>  <Synonyms> (54)
N/A

>  <Target> (54)
Aurora Kinase

>  <Form> (54)
Free Base

>  <CAS> (54)
869363-13-3

>  <URL> (54)
http://www.selleckchem.com/products/MLN8054.html

$$$$
untitled.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (55)
55

>  <Formula> (55)
C20H17Cl3N4

>  <MolWeight> (55)
419.73478

>  <Cat> (55)
S1101

>  <Name> (55)
Vatalanib (PTK787) 2HCl

>  <Synonyms> (55)
ZK 222584 (cpg-79787) 2HCl

>  <Target> (55)
VEGFR, c-Kit, Flt

>  <Form> (55)
Dihydrochloride

>  <CAS> (55)
212141-51-0

>  <URL> (55)
http://www.selleckchem.com/products/Vatalanib,Dihydrochloride-Salt.html

$$$$
zm447439.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (56)
56

>  <Formula> (56)
C29H31N5O4

>  <MolWeight> (56)
513.58754

>  <Cat> (56)
S1103

>  <Name> (56)
ZM-447439

>  <Synonyms> (56)
N/A

>  <Target> (56)
Aurora Kinase

>  <Form> (56)
Free Base

>  <CAS> (56)
331771-20-1

>  <URL> (56)
http://www.selleckchem.com/products/ZM-447439.html

$$$$

csChFnd80/03291913072D

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957217-65-1

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Raf

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905281-76-7

>  <URL> (58)
http://www.selleckchem.com/products/GDC-0879.html

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>  <Formula> (59)
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>  <Target> (59)
PI3K 

>  <Form> (59)
Free Base

>  <CAS> (59)
154447-36-6

>  <URL> (59)
http://www.selleckchem.com/products/LY294002.html

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U0126-EtOH

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MEK

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Ethanolate

>  <CAS> (61)
1173097-76-1

>  <URL> (61)
http://www.selleckchem.com/products/U0126.html

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C26H30N6O3

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Danusertib (PHA-739358)

>  <Synonyms> (62)
N/A 

>  <Target> (62)
Aurora Kinase, FGFR, Bcr-Abl, c-RET, Src

>  <Form> (62)
Free Base

>  <CAS> (62)
827318-97-8

>  <URL> (62)
http://www.selleckchem.com/products/PHA-739358(Danusertib).html

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63

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N/A

>  <Target> (63)
PLK

>  <Form> (63)
Free Base

>  <CAS> (63)
755038-02-9

>  <URL> (63)
http://www.selleckchem.com/products/BI-2536.html

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>  <Mol_ID> (64)
64

>  <Formula> (64)
C21H20N2O5

>  <MolWeight> (64)
380.3939

>  <Cat> (64)
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>  <Name> (64)
Varespladib (LY315920)

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LY-333013 

>  <Target> (64)
Phospholipase

>  <Form> (64)
Free Base

>  <CAS> (64)
172732-68-2

>  <URL> (64)
http://www.selleckchem.com/products/LY315920(Varespladib).html

$$$$
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>  <Mol_ID> (65)
65

>  <Formula> (65)
C34H34F2N4O6

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Foretinib (GSK1363089, XL880)

>  <Synonyms> (65)
N/A 

>  <Target> (65)
c-Met, VEGFR

>  <Form> (65)
Free Base

>  <CAS> (65)
849217-64-7

>  <URL> (65)
http://www.selleckchem.com/products/XL880(GSK1363089,EXEL-2880).html

$$$$
untitled.cdx
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>  <Mol_ID> (66)
66

>  <Formula> (66)
C19H13F2N7

>  <MolWeight> (66)
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>  <Cat> (66)
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>  <Name> (66)
JNJ-38877605

>  <Synonyms> (66)
N/A

>  <Target> (66)
c-Met 

>  <Form> (66)
Free Base

>  <CAS> (66)
943540-75-8

>  <URL> (66)
http://www.selleckchem.com/products/JNJ-38877605.html

$$$$
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Everolimus (RAD001)

>  <Synonyms> (67)
Certican, Zortress, Afinitor

>  <Target> (67)
mTOR

>  <Form> (67)
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877877-35-5

>  <URL> (68)
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HDAC 

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726169-73-9

>  <URL> (69)
http://www.selleckchem.com/products/MGCD0103(Mocetinostat).html

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1001645-58-4

>  <URL> (70)
http://www.selleckchem.com/products/SRT1720.html

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3544-24-9

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Aurora Kinase

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Free Base

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1028486-01-2

>  <URL> (72)
http://www.selleckchem.com/products/MLN8237.html

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>  <Formula> (73)
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Cabozantinib (XL184, BMS-907351)

>  <Synonyms> (73)
N/A

>  <Target> (73)
VEGFR, c-Met, Flt, Tie-2, c-Kit

>  <Form> (73)
Free Base

>  <CAS> (73)
849217-68-1

>  <URL> (73)
http://www.selleckchem.com/products/XL184.html

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>  <Formula> (74)
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N/A

>  <Target> (74)
Bcr-Abl, JAK, Aurora Kinase

>  <Form> (74)
Free Base

>  <CAS> (74)
896466-04-9

>  <URL> (74)
http://www.selleckchem.com/products/AT9283.html

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75

>  <Formula> (75)
C12H16O4S2

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>  <Cat> (75)
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Malotilate

>  <Synonyms> (75)
N/A

>  <Target> (75)
Others

>  <Form> (75)
Free Base

>  <CAS> (75)
59937-28-9 

>  <URL> (75)
http://www.selleckchem.com/products/Malotilate.html

$$$$
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   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (76)
76

>  <Formula> (76)
C19H18F3N3O6

>  <MolWeight> (76)
441.3579296

>  <Cat> (76)
S1140

>  <Name> (76)
Andarine (GTX-007)

>  <Synonyms> (76)
GTX-007

>  <Target> (76)
Androgen Receptor 

>  <Form> (76)
Free Base

>  <CAS> (76)
401900-40-1

>  <URL> (76)
http://www.selleckchem.com/products/Andarine.html

$$$$
untitled.cdx
csChFnd80/03291913072D

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 17 18  1  0  0  0  0
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 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (77)
77

>  <Formula> (77)
C31H43N3O8

>  <MolWeight> (77)
585.68842

>  <Cat> (77)
S1141

>  <Name> (77)
17-AAG (Tanespimycin)

>  <Synonyms> (77)
N/A 

>  <Target> (77)
HSP

>  <Form> (77)
Free Base

>  <CAS> (77)
75747-14-7

>  <URL> (77)
http://www.selleckchem.com/products/17-AAG(Geldanamycin).html

$$$$

csChFnd80/03291913072D

 32 35  0  0  0  0  0  0  0  0999 V2000
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   14.4946   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0393   -3.0440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (78)
78

>  <Formula> (78)
C22H24FN5O4

>  <MolWeight> (78)
441.4554632

>  <Cat> (78)
S1138 

>  <Name> (78)
Brivanib alaninate (BMS-582664)

>  <Synonyms> (78)
N/A 

>  <Target> (78)
VEGFR, FGFR

>  <Form> (78)
Alaninate

>  <CAS> (78)
649735-63-7

>  <URL> (78)
http://www.selleckchem.com/products/Brivanib-alaninate.html

$$$$
17-DMAG.cdx
csChFnd80/03291913072D

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>  <Formula> (79)
C32H49ClN4O8

>  <MolWeight> (79)
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>  <Cat> (79)
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>  <Name> (79)
17-DMAG HCl (Alvespimycin)

>  <Synonyms> (79)
NSC 707545 

>  <Target> (79)
HSP

>  <Form> (79)
Hydrochloride

>  <CAS> (79)
467214-21-7

>  <URL> (79)
http://www.selleckchem.com/products/17-DMAG,Hydrochloride-Salt.html

$$$$
AG-490.cdx
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>  <Formula> (80)
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AG-490 (Tyrphostin B42)

>  <Synonyms> (80)
N/A

>  <Target> (80)
JAK, EGFR

>  <Form> (80)
Free Base

>  <CAS> (80)
133550-30-8 

>  <URL> (80)
http://www.selleckchem.com/products/AG-490.html

$$$$
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>  <Mol_ID> (81)
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>  <Formula> (81)
C24H28N2O3

>  <MolWeight> (81)
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>  <Cat> (81)
S1144

>  <Name> (81)
Ivacaftor (VX-770)

>  <Synonyms> (81)
N/A

>  <Target> (81)
CFTR

>  <Form> (81)
Free Base

>  <CAS> (81)
873054-44-5

>  <URL> (81)
http://www.selleckchem.com/products/VX-770.html

$$$$
untitled.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (82)
82

>  <Formula> (82)
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>  <Synonyms> (82)
BMS-387032

>  <Target> (82)
CDK 

>  <Form> (82)
Free Base

>  <CAS> (82)
345627-80-7

>  <URL> (82)
http://www.selleckchem.com/products/SNS-032.html

$$$$
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>  <Mol_ID> (83)
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>  <Formula> (83)
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>  <Synonyms> (83)
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>  <Target> (83)
Aurora Kinase

>  <Form> (83)
Free Base

>  <CAS> (83)
722544-51-6

>  <URL> (83)
http://www.selleckchem.com/products/AZD1152-HQPA.html

$$$$
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Docetaxel (Taxotere)

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>  <Target> (84)
Microtubule Associated

>  <Form> (84)
Free Base

>  <CAS> (84)
114977-28-5

>  <URL> (84)
http://www.selleckchem.com/products/Docetaxel(Taxotere).html

$$$$
Paclitaxel.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (85)
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>  <Synonyms> (85)
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>  <Target> (85)
Microtubule Associated

>  <Form> (85)
Free Base

>  <CAS> (85)
33069-62-4

>  <URL> (85)
http://www.selleckchem.com/products/Paclitaxel(Taxol).html

$$$$
untitled.cdx
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>  <Mol_ID> (86)
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Raf 

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Free Base

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918505-84-7

>  <URL> (86)
http://www.selleckchem.com/products/PLX-4720.html

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untitled.cdx
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N/A 

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CDK 

>  <Form> (87)
Free Base

>  <CAS> (87)
186692-46-6 

>  <URL> (87)
http://www.selleckchem.com/products/Roscovitine.html

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>  <Mol_ID> (88)
88

>  <Formula> (88)
C16H15NO7S

>  <MolWeight> (88)
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NSC 74859 (S3I-201)

>  <Synonyms> (88)
N/A 

>  <Target> (88)
STAT

>  <Form> (88)
Free Base

>  <CAS> (88)
501919-59-1

>  <URL> (88)
http://www.selleckchem.com/products/S31-201.html

$$$$
Capecitabine.cdx
csChFnd80/03291913072D

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C15H22FN3O6

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Capecitabine (Xeloda)

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Captabin 

>  <Target> (89)
DNA/RNA Synthesis

>  <Form> (89)
Free Base

>  <CAS> (89)
154361-50-9

>  <URL> (89)
http://www.selleckchem.com/products/Capecitabine(Xeloda).html

$$$$
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>  <Name> (90)
ABT-751 (E7010)

>  <Synonyms> (90)
N/A

>  <Target> (90)
Microtubule Associated

>  <Form> (90)
Free Base

>  <CAS> (90)
141430-65-1

>  <URL> (90)
http://www.selleckchem.com/products/ABT-751.html

$$$$
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PI3K

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663619-89-4

>  <URL> (92)
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EGFR

>  <Form> (93)
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>  <CAS> (93)
1214265-56-1

>  <URL> (93)
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>  <Form> (94)
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>  <URL> (94)
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755037-03-7

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EGFR

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Free Base

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1214265-57-2

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http://www.selleckchem.com/products/WZ8040.html

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Wnt/beta-catenin

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284028-89-3

>  <URL> (102)
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Flt, Aurora Kinase, VEGFR

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934353-76-1

>  <URL> (103)
http://www.selleckchem.com/products/ENMD-2076.html

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    8.6853   10.5771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3853    9.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7547    9.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9010   11.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6221   11.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8873    8.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1663    9.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3126   10.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1800   11.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3258   13.0050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303   11.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509    4.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642    4.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6655    8.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  8  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 10 19  1  1  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
  1 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 36  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 39  1  0  0  0  0
 44 45  1  0  0  0  0
 35 46  2  0  0  0  0
 32 47  1  0  0  0  0
 32 48  1  0  0  0  0
 32 49  1  0  0  0  0
  9 50  2  0  0  0  0
  6 51  2  0  0  0  0
M  END
>  <Mol_ID> (104)
104

>  <Formula> (104)
C35H46FN5O9S

>  <MolWeight> (104)
731.8312432

>  <Cat> (104)
S1183

>  <Name> (104)
Danoprevir (ITMN-191)

>  <Synonyms> (104)
RG7227, ITMN-191, RO5190591

>  <Target> (104)
Proteasome, HCV Protease

>  <Form> (104)
Free Base

>  <CAS> (104)
850876-88-9, 916881-67-9, 1001913-18-3, 1225266-12-5

>  <URL> (104)
http://www.selleckchem.com/products/Danoprevir.html

$$$$
Ritonavir.cdx
csChFnd80/03291913072D

 50 53  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.4265   11.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0247    8.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8162    7.4441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8915    9.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1052    7.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6341    6.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2120    7.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1570    5.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4704    5.2451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3372    6.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5595    7.5086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    6.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 25 26  1  0  0  0  0
 23 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
 24 33  1  6  0  0  0
 22 34  2  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 43  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END
>  <Mol_ID> (105)
105

>  <Formula> (105)
C37H48N6O5S2

>  <MolWeight> (105)
720.94422

>  <Cat> (105)
S1185

>  <Name> (105)
Ritonavir

>  <Synonyms> (105)
Norvir, Norvir Softgel

>  <Target> (105)
HIV Protease

>  <Form> (105)
Free Base

>  <CAS> (105)
155213-67-5

>  <URL> (105)
http://www.selleckchem.com/products/Ritonavir.html

$$$$
Ostarine(MK-2866).cdx
csChFnd80/03291913072D

 28 29  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 14  1  0  0  0  0
 18 19  3  0  0  0  0
 11 18  1  0  0  0  0
  5  8  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
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 27 28  3  0  0  0  0
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  3 20  1  0  0  0  0
M  END
>  <Mol_ID> (106)
106

>  <Formula> (106)
C19H14F3N3O3

>  <MolWeight> (106)
389.3279696

>  <Cat> (106)
S1174

>  <Name> (106)
MK-2866 (GTx-024)

>  <Synonyms> (106)
Enobosarm, ostarine

>  <Target> (106)
Androgen Receptor

>  <Form> (106)
Free Base

>  <CAS> (106)
841205-47-8

>  <URL> (106)
http://www.selleckchem.com/products/Ostarine.html

$$$$
BIBR1532.cdx
csChFnd80/03291913072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (107)
107

>  <Formula> (107)
C21H17NO3

>  <MolWeight> (107)
331.36458

>  <Cat> (107)
S1186

>  <Name> (107)
BIBR1532

>  <Synonyms> (107)
N/A

>  <Target> (107)
Telomerase

>  <Form> (107)
Free Base

>  <CAS> (107)
321674-73-1

>  <URL> (107)
http://www.selleckchem.com/products/BIBR1532.html

$$$$
Anastrozole.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (108)
108

>  <Formula> (108)
C17H19N5

>  <MolWeight> (108)
293.36626

>  <Cat> (108)
S1188

>  <Name> (108)
Anastrozole

>  <Synonyms> (108)
Arimidex 

>  <Target> (108)
Aromatase

>  <Form> (108)
Free Base

>  <CAS> (108)
120511-73-1

>  <URL> (108)
http://www.selleckchem.com/products/Anastrozole.html

$$$$
Aprepitant.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (109)
109

>  <Formula> (109)
C23H21F7N4O3

>  <MolWeight> (109)
534.4266624

>  <Cat> (109)
S1189

>  <Name> (109)
Aprepitant (MK-0869)

>  <Synonyms> (109)
MK-0869, MK-869, L-754030, Emend 

>  <Target> (109)
Substance P

>  <Form> (109)
Free Base

>  <CAS> (109)
170729-80-3

>  <URL> (109)
http://www.selleckchem.com/products/Aprepitant.html

$$$$
bicalutamide.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (110)
110

>  <Formula> (110)
C18H14F4N2O4S

>  <MolWeight> (110)
430.3733728

>  <Cat> (110)
S1190

>  <Name> (110)
Bicalutamide (Casodex)

>  <Synonyms> (110)
N/A 

>  <Target> (110)
Androgen Receptor, P450

>  <Form> (110)
Free Base

>  <CAS> (110)
90357-06-5

>  <URL> (110)
http://www.selleckchem.com/products/Bicalutamide(Casodex).html

$$$$
Fulvestrant.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (111)
111

>  <Formula> (111)
C32H47F5O3S

>  <MolWeight> (111)
606.770796

>  <Cat> (111)
S1191

>  <Name> (111)
Fulvestrant (Faslodex)

>  <Synonyms> (111)
N/A 

>  <Target> (111)
Estrogen/progestogen Receptor

>  <Form> (111)
Free Base

>  <CAS> (111)
129453-61-8

>  <URL> (111)
http://www.selleckchem.com/products/Fulvestrant.html

$$$$
Raltitrexed.cdx
csChFnd80/03291913072D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (112)
112

>  <Formula> (112)
C21H22N4O6S

>  <MolWeight> (112)
458.48758

>  <Cat> (112)
S1192 

>  <Name> (112)
Raltitrexed (Tomudex)

>  <Synonyms> (112)
N/A 

>  <Target> (112)
DNA/RNA Synthesis

>  <Form> (112)
Free Base

>  <CAS> (112)
112887-68-0

>  <URL> (112)
http://www.selleckchem.com/products/Raltitrexed.html

$$$$
S119401 CUDC-101.cdx
csChFnd80/03291913072D

 32 34  0  0  0  0  0  0  0  0999 V2000
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 10  2  1  0  0  0  0
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 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (113)
113

>  <Formula> (113)
C24H26N4O4

>  <MolWeight> (113)
434.48764

>  <Cat> (113)
S1194

>  <Name> (113)
CUDC-101

>  <Synonyms> (113)
N/A

>  <Target> (113)
HDAC, EGFR, HER2

>  <Form> (113)
Free Base

>  <CAS> (113)
1012054-59-9

>  <URL> (113)
http://www.selleckchem.com/products/CUDC-101.html

$$$$
Exemestane.cdx
csChFnd80/03291913072D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (114)
114

>  <Formula> (114)
C20H24O2

>  <MolWeight> (114)
296.40336

>  <Cat> (114)
S1196

>  <Name> (114)
Exemestane

>  <Synonyms> (114)
Aromasin

>  <Target> (114)
Aromatase

>  <Form> (114)
Free Base

>  <CAS> (114)
107868-30-4

>  <URL> (114)
http://www.selleckchem.com/products/Exemestane.html

$$$$
Cladribine.cdx
csChFnd80/03291913072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 14 19  1  1  0  0  0
 12  9  1  6  0  0  0
M  END
>  <Mol_ID> (115)
115

>  <Formula> (115)
C10H12ClN5O3

>  <MolWeight> (115)
285.68698

>  <Cat> (115)
S1199

>  <Name> (115)
Cladribine

>  <Synonyms> (115)
Leustatin

>  <Target> (115)
DNA/RNA Synthesis

>  <Form> (115)
Free Base

>  <CAS> (115)
4291-63-8

>  <URL> (115)
http://www.selleckchem.com/products/Cladribine.html

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/03291913072D

 16 17  0  0  0  0  0  0  0  0999 V2000
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  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  4  8  1  6  0  0  0
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 10 11  2  0  0  0  0
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 14  9  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (116)
116

>  <Formula> (116)
C8H12N4O4

>  <MolWeight> (116)
228.20528

>  <Cat> (116)
S1200

>  <Name> (116)
Decitabine

>  <Synonyms> (116)
Dacogen

>  <Target> (116)
DNA/RNA Synthesis

>  <Form> (116)
Free Base

>  <CAS> (116)
2353-33-5

>  <URL> (116)
http://www.selleckchem.com/products/Decitabine.html

$$$$
Dutasteride.cdx
csChFnd80/03291913072D

 41 45  0  0  0  0  0  0  0  0999 V2000
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   12.0596    9.5835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
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 19 20  1  0  0  0  0
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 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
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 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
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 17 19  1  1  0  0  0
 12 36  1  1  0  0  0
  9 37  1  1  0  0  0
  5 38  1  1  0  0  0
  4 39  1  6  0  0  0
 10 40  1  6  0  0  0
 11 41  1  6  0  0  0
M  END
>  <Mol_ID> (117)
117

>  <Formula> (117)
C27H30F6N2O2

>  <MolWeight> (117)
528.5297192

>  <Cat> (117)
S1202

>  <Name> (117)
Dutasteride

>  <Synonyms> (117)
Avodart

>  <Target> (117)
5-alpha Reductase

>  <Form> (117)
Free Base

>  <CAS> (117)
164656-23-9

>  <URL> (117)
http://www.selleckchem.com/products/Dutasteride.html

$$$$
AV-951.cdx
csChFnd80/03291913072D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.3854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1830    4.8371    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2781    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3708    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7632    2.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0543    3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  5  6  2  0  0  0  0
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 18 14  2  0  0  0  0
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 20 21  1  0  0  0  0
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M  END
>  <Mol_ID> (118)
118

>  <Formula> (118)
C22H19ClN4O5

>  <MolWeight> (118)
454.86306

>  <Cat> (118)
S1207

>  <Name> (118)
Tivozanib (AV-951)

>  <Synonyms> (118)
N/A 

>  <Target> (118)
VEGFR, c-Kit, PDGFR

>  <Form> (118)
Free Base

>  <CAS> (118)
475108-18-0

>  <URL> (118)
http://www.selleckchem.com/products/AV-951.html

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/03291913072D

 41 44  0  0  0  0  0  0  0  0999 V2000
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   13.3284   10.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (119)
119

>  <Formula> (119)
C27H30ClNO11

>  <MolWeight> (119)
579.9802

>  <Cat> (119)
S1208

>  <Name> (119)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (119)
N/A 

>  <Target> (119)
Topoisomerase

>  <Form> (119)
Hydrochloride

>  <CAS> (119)
25316-40-9

>  <URL> (119)
http://www.selleckchem.com/products/Adriamycin.html

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/03291913072D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (120)
120

>  <Formula> (120)
C4H3FN2O2

>  <MolWeight> (120)
130.0772232

>  <Cat> (120)
S1209

>  <Name> (120)
Adrucil (Fluorouracil)

>  <Synonyms> (120)
5-FU, Carac, Efudex, Fluoroplex 

>  <Target> (120)
DNA/RNA Synthesis

>  <Form> (120)
Free Base

>  <CAS> (120)
51-21-8

>  <URL> (120)
http://www.selleckchem.com/products/Adrucil(Fluorouracil).html

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/03291913072D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 14 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  2  0  0  0  0
 24 29  1  6  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (121)
121

>  <Formula> (121)
C20H22N8O5

>  <MolWeight> (121)
454.43928

>  <Cat> (121)
S1210

>  <Name> (121)
Abitrexate (Methotrexate)

>  <Synonyms> (121)
Methotrexate, Rheumatrex, Trexall

>  <Target> (121)
DHFR

>  <Form> (121)
Free Base

>  <CAS> (121)
21672

>  <URL> (121)
http://www.selleckchem.com/products/Abitrexate.html

$$$$
Bendamustine Hydrochloride.cdx
csChFnd80/03291913072D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    3.7659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    6.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8449    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5449    6.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9449    6.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6449    7.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0449    7.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9449    8.5397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0518    7.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6006    0.9058    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <Mol_ID> (122)
122

>  <Formula> (122)
C16H22Cl3N3O2

>  <MolWeight> (122)
394.72378

>  <Cat> (122)
S1212

>  <Name> (122)
Bendamustine HCL 

>  <Synonyms> (122)
Ribomustin, Treanda, SDX-105

>  <Target> (122)
DNA/RNA Synthesis

>  <Form> (122)
Hydrochloride

>  <CAS> (122)
3543-75-7

>  <URL> (122)
http://www.selleckchem.com/products/Bendamustine-Hydrochloride.html

$$$$
Arranon (Nelarabine).cdx
csChFnd80/03291913072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4598    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9251    4.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8263    4.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 13  7  1  6  0  0  0
 16 18  1  6  0  0  0
 14 19  1  6  0  0  0
 15 20  1  1  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (123)
123

>  <Formula> (123)
C11H15N5O5

>  <MolWeight> (123)
297.2673

>  <Cat> (123)
S1213

>  <Name> (123)
Nelarabine (Arranon)

>  <Synonyms> (123)
Arranon

>  <Target> (123)
DNA/RNA Synthesis 

>  <Form> (123)
Free Base

>  <CAS> (123)
121032-29-9

>  <URL> (123)
http://www.selleckchem.com/products/Arranon.html

$$$$
Clofarabine.cdx
csChFnd80/03291913072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5728    2.4595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3957    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7272    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.8559    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 12  7  1  6  0  0  0
 13 17  1  6  0  0  0
 15 18  1  6  0  0  0
 14 19  1  1  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (124)
124

>  <Formula> (124)
C10H11ClFN5O3

>  <MolWeight> (124)
303.6774432

>  <Cat> (124)
S1218

>  <Name> (124)
Clofarabine

>  <Synonyms> (124)
Clolar, Evoltra

>  <Target> (124)
DNA/RNA Synthesis

>  <Form> (124)
Free Base

>  <CAS> (124)
123318-82-1

>  <URL> (124)
http://www.selleckchem.com/products/Clofarabine.html

$$$$
OSI-930.cdx
csChFnd80/03291913072D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2912    5.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0405    7.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7091    8.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4052    8.1839    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7321    7.7527    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
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M  END
>  <Mol_ID> (125)
125

>  <Formula> (125)
C22H16F3N3O2S

>  <MolWeight> (125)
443.4415496

>  <Cat> (125)
S1220

>  <Name> (125)
OSI-930

>  <Synonyms> (125)
N/A

>  <Target> (125)
c-Kit, VEGFR

>  <Form> (125)
Free Base

>  <CAS> (125)
728033-96-3

>  <URL> (125)
http://www.selleckchem.com/products/OSI-930.html

$$$$
Ellence (Epirubicin Hydrochloride).cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (126)
126

>  <Formula> (126)
C27H30ClNO11

>  <MolWeight> (126)
579.9802

>  <Cat> (126)
S1223

>  <Name> (126)
Epirubicin Hydrochloride

>  <Synonyms> (126)
Ellence, Pharmorubicin, Epirubicin Ebewe

>  <Target> (126)
Topoisomerase 

>  <Form> (126)
Hydrochloride

>  <CAS> (126)
56390-09-1

>  <URL> (126)
http://www.selleckchem.com/products/Ellence.html

$$$$
Etoposide.cdx
csChFnd80/03291913072D

 47 53  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (127)
127

>  <Formula> (127)
C29H32O13

>  <MolWeight> (127)
588.55658

>  <Cat> (127)
S1225

>  <Name> (127)
Etoposide (VP-16)
Etoposide

>  <Synonyms> (127)
Vepesid 

>  <Target> (127)
Topoisomerase

>  <Form> (127)
Free Base

>  <CAS> (127)
33419-42-0

>  <URL> (127)
http://www.selleckchem.com/products/Etopophos.html

$$$$
KU-0063794.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (128)
128

>  <Formula> (128)
C25H31N5O4

>  <MolWeight> (128)
465.54474

>  <Cat> (128)
S1226

>  <Name> (128)
Ku-0063794

>  <Synonyms> (128)
N/A

>  <Target> (128)
mTOR 

>  <Form> (128)
Free Base

>  <CAS> (128)
938440-64-3

>  <URL> (128)
http://www.selleckchem.com/products/KU-0063794.html

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/03291913072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3000    4.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 12 13  1  0  0  0  0
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 15 16  1  0  0  0  0
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 12  7  1  6  0  0  0
 15 17  1  6  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 14 24  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (129)
129

>  <Formula> (129)
C10H13FN5O7P

>  <MolWeight> (129)
365.2116842

>  <Cat> (129)
S1229

>  <Name> (129)
Fludarabine Phosphate (Fludara)

>  <Synonyms> (129)
N/A 

>  <Target> (129)
DNA/RNA Synthesis

>  <Form> (129)
Phosphate

>  <CAS> (129)
75607-67-9

>  <URL> (129)
http://www.selleckchem.com/products/Fludara.html

$$$$
Topotecan.cdx
csChFnd80/03291913072D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2830    1.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  2  0  0  0  0
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 11 12  1  0  0  0  0
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 13  9  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
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 17 23  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 28  2  0  0  0  0
 24 29  1  6  0  0  0
 29 30  1  0  0  0  0
 24 31  1  1  0  0  0
M  END
>  <Mol_ID> (130)
130

>  <Formula> (130)
C23H24ClN3O5

>  <MolWeight> (130)
457.90676

>  <Cat> (130)
S1231

>  <Name> (130)
Topotecan HCl

>  <Synonyms> (130)
Hycamtin, NSC 609699

>  <Target> (130)
Topoisomerase 

>  <Form> (130)
Hydrochloride

>  <CAS> (130)
119413-54-6

>  <URL> (130)
http://www.selleckchem.com/products/Topotecan-Hydrochloride.html

$$$$
2-Methoxyestradiol.cdx
csChFnd80/03291913072D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0538    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6330    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
 10 21  1  6  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 11 25  1  6  0  0  0
M  END
>  <Mol_ID> (131)
131

>  <Formula> (131)
C19H26O3

>  <MolWeight> (131)
302.40794

>  <Cat> (131)
S1233

>  <Name> (131)
2-Methoxyestradiol

>  <Synonyms> (131)
2-ME2

>  <Target> (131)
HIF

>  <Form> (131)
Free Base

>  <CAS> (131)
362-07-2

>  <URL> (131)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
Letrozole.cdx
csChFnd80/03291913072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.2115    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 10  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 14 17  1  0  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  8  1  0  0  0  0
 10 11  3  0  0  0  0
 17 18  3  0  0  0  0
M  END
>  <Mol_ID> (132)
132

>  <Formula> (132)
C17H11N5

>  <MolWeight> (132)
285.30274

>  <Cat> (132)
S1235

>  <Name> (132)
Letrozole

>  <Synonyms> (132)
Femara, Piroxicam 

>  <Target> (132)
Aromatase 

>  <Form> (132)
Free Base

>  <CAS> (132)
112809-51-5

>  <URL> (132)
http://www.selleckchem.com/products/Letrozole.html

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/03291913072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (133)
133

>  <Formula> (133)
C6H6N6O2

>  <MolWeight> (133)
194.15084

>  <Cat> (133)
S1237

>  <Name> (133)
Temozolomide

>  <Synonyms> (133)
Methazolastone, Temodar, Temodal

>  <Target> (133)
DNA/RNA Synthesis

>  <Form> (133)
Free Base

>  <CAS> (133)
85622-93-1

>  <URL> (133)
http://www.selleckchem.com/products/Methazolastone.html

$$$$
Agomelatine.cdx
csChFnd80/03291913072D

 18 19  0  0  0  0  0  0  0  0999 V2000
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C15H17NO2

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Agomelatine

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Valdoxan, Melitor, Thymanax

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5-HT Receptor

>  <Form> (134)
Free Base

>  <CAS> (134)
138112-76-2

>  <URL> (134)
http://www.selleckchem.com/products/Agomelatine.html

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C23H21N5O3S

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Amuvatinib (MP-470)

>  <Synonyms> (135)
N/A 

>  <Target> (135)
c-Met, c-Kit, PDGFR, Flt, c-RET

>  <Form> (135)
Free Base

>  <CAS> (135)
850879-09-3

>  <URL> (135)
http://www.selleckchem.com/products/MP-470.html

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136

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C12H9F3N2O2

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Leflunomide

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Arava

>  <Target> (136)
Dehydrogenase

>  <Form> (136)
Free Base

>  <CAS> (136)
75706-12-6

>  <URL> (136)
http://www.selleckchem.com/products/Leflunomide.html

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137

>  <Formula> (137)
C15H12F2N6O3S

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JNJ-7706621

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CDK, Aurora Kinase

>  <Form> (137)
Free Base

>  <CAS> (137)
443797-96-4

>  <URL> (137)
http://www.selleckchem.com/products/JNJ-7706621.html

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 31 32  3  0  0  0  0
M  END
>  <Mol_ID> (138)
138

>  <Formula> (138)
C21H16F4N4O2S

>  <MolWeight> (138)
464.4359528

>  <Cat> (138)
S1250

>  <Name> (138)
MDV3100 (Enzalutamide)

>  <Synonyms> (138)
N/A 

>  <Target> (138)
Androgen Receptor, P450

>  <Form> (138)
Free Base

>  <CAS> (138)
915087-33-1

>  <URL> (138)
http://www.selleckchem.com/products/MDV3100.html

$$$$
Dienogest.cdx
csChFnd80/03291913072D

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  8 24  1  1  0  0  0
  9 25  1  6  0  0  0
M  END
>  <Mol_ID> (139)
139

>  <Formula> (139)
C20H25NO2

>  <MolWeight> (139)
311.418

>  <Cat> (139)
S1251

>  <Name> (139)
Dienogest

>  <Synonyms> (139)
Natazia

>  <Target> (139)
Estrogen/progestogen Receptor

>  <Form> (139)
Free Base

>  <CAS> (139)
65928-58-7

>  <URL> (139)
http://www.selleckchem.com/products/Dienogest.html

$$$$
nepafenac.cdx
csChFnd80/03291913072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 11 18  2  0  0  0  0
  7 11  1  0  0  0  0
  6 19  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (140)
140

>  <Formula> (140)
C15H14N2O2

>  <MolWeight> (140)
254.28386

>  <Cat> (140)
S1255

>  <Name> (140)
Nepafenac

>  <Synonyms> (140)
Nevanac

>  <Target> (140)
COX

>  <Form> (140)
Free Base

>  <CAS> (140)
78281-72-8

>  <URL> (140)
http://www.selleckchem.com/products/Nepafenac.html

$$$$
Posaconazole.cdx
csChFnd80/03291913072D

 51 57  0  0  0  0  0  0  0  0999 V2000
    7.0814    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2766    2.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3766    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0766    2.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3766    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 35  1  0  0  0  0
  1 40  1  0  0  0  0
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M  END
>  <Mol_ID> (141)
141

>  <Formula> (141)
C37H42F2N8O4

>  <MolWeight> (141)
700.7773864

>  <Cat> (141)
S1257

>  <Name> (141)
Posaconazole

>  <Synonyms> (141)
SCH56592

>  <Target> (141)
P450 (e.g. CYP17)

>  <Form> (141)
Free Base

>  <CAS> (141)
171228-49-2

>  <URL> (141)
http://www.selleckchem.com/products/Posaconazole.html

$$$$
Ramelteon.cdx
csChFnd80/03291913072D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (142)
142

>  <Formula> (142)
C16H21NO2

>  <MolWeight> (142)
259.34344

>  <Cat> (142)
S1259

>  <Name> (142)
Ramelteon

>  <Synonyms> (142)
TAK-375

>  <Target> (142)
MT Receptor

>  <Form> (142)
Free Base

>  <CAS> (142)
196597-26-9

>  <URL> (142)
http://www.selleckchem.com/products/Ramelteon.html

$$$$
s4261.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (143)
143

>  <Formula> (143)
C18H18ClMnN2O4

>  <MolWeight> (143)
416.737569

>  <Cat> (143)
S4261

>  <Name> (143)
EUK 134

>  <Synonyms> (143)
N/A

>  <Target> (143)
Beta Amyloid

>  <Form> (143)
Complex

>  <CAS> (143)
81065-76-1

>  <URL> (143)
http://www.selleckchem.com/products/euk-134.html

$$$$
Cinacalcet Hydrochloride.cdx
csChFnd80/03291913072D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (144)
144

>  <Formula> (144)
C22H23ClF3N

>  <MolWeight> (144)
393.8729296

>  <Cat> (144)
S1260

>  <Name> (144)
AMG-073 HCl (Cinacalcet hydrochloride)

>  <Synonyms> (144)
Mimpara, Sensipar

>  <Target> (144)
CaSR

>  <Form> (144)
Hydrochloride

>  <CAS> (144)
364782-34-3

>  <URL> (144)
http://www.selleckchem.com/products/Cinacalcet-hydrochloride.html

$$$$
Celecoxib.cdx
csChFnd80/03291913072D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (145)
145

>  <Formula> (145)
C17H14F3N3O2S

>  <MolWeight> (145)
381.3721696

>  <Cat> (145)
S1261

>  <Name> (145)
Celecoxib

>  <Synonyms> (145)
Celebrex, Celebra 

>  <Target> (145)
COX

>  <Form> (145)
Free Base

>  <CAS> (145)
169590-42-5

>  <URL> (145)
http://www.selleckchem.com/products/Celecoxib.html

$$$$
BMS-708163.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (146)
146

>  <Formula> (146)
C20H17ClF4N4O4S

>  <MolWeight> (146)
520.8849928

>  <Cat> (146)
S1262

>  <Name> (146)
BMS-708163 (Avagacestat)

>  <Synonyms> (146)
N/A 

>  <Target> (146)
Gamma-secretase

>  <Form> (146)
Free Base

>  <CAS> (146)
1146699-66-2

>  <URL> (146)
http://www.selleckchem.com/products/BMS-708163.html

$$$$
PD173074.cdx
csChFnd80/03291913072D

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N/A

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FGFR, VEGFR

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Free Base

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219580-11-7

>  <URL> (147)
http://www.selleckchem.com/products/PD-173074.html

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C24H29N7O5

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S1266

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WYE-354

>  <Synonyms> (148)
N/A

>  <Target> (148)
mTOR 

>  <Form> (148)
Free Base

>  <CAS> (148)
1062169-56-5

>  <URL> (148)
http://www.selleckchem.com/products/WYE-354.html

$$$$
PLX-4032.cdx
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>  <Mol_ID> (149)
149

>  <Formula> (149)
C23H18ClF2N3O3S

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S1267

>  <Name> (149)
Vemurafenib (PLX4032, RG7204)

>  <Synonyms> (149)
RO5185426

>  <Target> (149)
Raf 

>  <Form> (149)
Free Base

>  <CAS> (149)
918504-65-1

>  <URL> (149)
http://www.selleckchem.com/products/PLX-4032.html

$$$$
Adapalene.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (150)
150

>  <Formula> (150)
C28H28O3

>  <MolWeight> (150)
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>  <Cat> (150)
S1276

>  <Name> (150)
Adapalene

>  <Synonyms> (150)
Differin

>  <Target> (150)
Retinoid Receptor

>  <Form> (150)
Free Base

>  <CAS> (150)
106685-40-9

>  <URL> (150)
http://www.selleckchem.com/products/Adapalene.html

$$$$
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csChFnd80/03291913072D

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    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (151)
151

>  <Formula> (151)
C9H18N6

>  <MolWeight> (151)
210.27942

>  <Cat> (151)
S1278

>  <Name> (151)
Altretamine (Hexalen)

>  <Synonyms> (151)
Hexalen

>  <Target> (151)
DNA alkylator

>  <Form> (151)
Free Base

>  <CAS> (151)
645-05-6

>  <URL> (151)
http://www.selleckchem.com/products/Altretamine.html

$$$$
Amisulpride.cdx
csChFnd80/03291913072D

 25 26  0  0  0  0  0  0  0  0999 V2000
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    5.1728    3.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0339    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1266    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 11 13  2  0  0  0  0
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M  END
>  <Mol_ID> (152)
152

>  <Formula> (152)
C17H27N3O4S

>  <MolWeight> (152)
369.47898

>  <Cat> (152)
S1280

>  <Name> (152)
Amisulpride

>  <Synonyms> (152)
Solian

>  <Target> (152)
Dopamine Receptor

>  <Form> (152)
Free Base

>  <CAS> (152)
71675-85-9

>  <URL> (152)
http://www.selleckchem.com/products/Amisulpride.html

$$$$
Aniracetam.cdx
csChFnd80/03291913072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3341    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
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 15  8  1  0  0  0  0
 12 16  2  0  0  0  0
M  END
>  <Mol_ID> (153)
153

>  <Formula> (153)
C12H13NO3

>  <MolWeight> (153)
219.23652

>  <Cat> (153)
S1281

>  <Name> (153)
Aniracetam

>  <Synonyms> (153)
Draganon, Sarpul, Ampamet

>  <Target> (153)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (153)
Free Base

>  <CAS> (153)
72432-10-1

>  <URL> (153)
http://www.selleckchem.com/products/Aniracetam.html

$$$$
Asenapine maleate.cdx
csChFnd80/03291913072D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.7046    8.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    6.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736    5.8046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.3623    8.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    6.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 11  2  1  0  0  0  0
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 15  6  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  4  1  0  0  0  0
  3 19  1  1  0  0  0
  4 20  1  6  0  0  0
 17 21  1  0  0  0  0
 13 22  1  0  0  0  0
 23 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 23 24  2  0  0  0  0
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 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (154)
154

>  <Formula> (154)
C21H20ClNO5

>  <MolWeight> (154)
401.8402

>  <Cat> (154)
S1283

>  <Name> (154)
Asenapine maleate

>  <Synonyms> (154)
Saphris

>  <Target> (154)
Adrenergic Receptor, 5-HT Receptor

>  <Form> (154)
Maleate

>  <CAS> (154)
65576-45-6, 135883-08-8 (Maleic acid)

>  <URL> (154)
http://www.selleckchem.com/products/Asenapine.html

$$$$
Benazepril hydrochloride.cdx
csChFnd80/03291913072D

 32 33  0  0  0  0  0  0  0  0999 V2000
    3.2370    3.6864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3641    4.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    7.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    6.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (155)
155

>  <Formula> (155)
C24H29ClN2O5

>  <MolWeight> (155)
460.95046

>  <Cat> (155)
S1284

>  <Name> (155)
Benazepril hydrochloride

>  <Synonyms> (155)
Lotensin

>  <Target> (155)
RAAS

>  <Form> (155)
Hydrochloride

>  <CAS> (155)
86541-74-4

>  <URL> (155)
http://www.selleckchem.com/products/Benazepril-hydrochloride.html

$$$$
Budesonide.cdx
csChFnd80/03291913072D

 35 39  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 10  5  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 22 13  1  0  0  0  0
 12 23  1  6  0  0  0
 13 24  1  1  0  0  0
 21 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 29 30  1  0  0  0  0
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 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (156)
156

>  <Formula> (156)
C25H34O6

>  <MolWeight> (156)
430.53386

>  <Cat> (156)
S1286

>  <Name> (156)
Budesonide

>  <Synonyms> (156)
N/A

>  <Target> (156)
Glucocorticoid Receptor

>  <Form> (156)
Free Base

>  <CAS> (156)
51333-22-3

>  <URL> (156)
http://www.selleckchem.com/products/Budesonide.html

$$$$
Bumetanide.cdx
csChFnd80/03291913072D

 25 26  0  0  0  0  0  0  0  0999 V2000
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   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  2 10  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (157)
157

>  <Formula> (157)
C17H20N2O5S

>  <MolWeight> (157)
364.4161

>  <Cat> (157)
S1287

>  <Name> (157)
Bumetanide

>  <Synonyms> (157)
Bumex

>  <Target> (157)
Others

>  <Form> (157)
Free Base

>  <CAS> (157)
28395-03-1

>  <URL> (157)
http://www.selleckchem.com/products/Bumetanide.html

$$$$
Carmofur.cdx
csChFnd80/03291913072D

 18 18  0  0  0  0  0  0  0  0999 V2000
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  5 10  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (158)
158

>  <Formula> (158)
C11H16FN3O3

>  <MolWeight> (158)
257.2614432

>  <Cat> (158)
S1289

>  <Name> (158)
Carmofur

>  <Synonyms> (158)
HCFU

>  <Target> (158)
Antimetabolites

>  <Form> (158)
Free Base

>  <CAS> (158)
61422-45-5

>  <URL> (158)
http://www.selleckchem.com/products/Carmofur.html

$$$$
Celastrol.cdx
csChFnd80/03291913072D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 15 16  1  0  0  0  0
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 10 26  1  1  0  0  0
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 18 28  1  1  0  0  0
 17 29  1  1  0  0  0
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M  END
>  <Mol_ID> (159)
159

>  <Formula> (159)
C29H38O4

>  <MolWeight> (159)
450.60962

>  <Cat> (159)
S1290

>  <Name> (159)
Celastrol

>  <Synonyms> (159)
N/A

>  <Target> (159)
Proteasome

>  <Form> (159)
Free Base

>  <CAS> (159)
34157-83-0

>  <URL> (159)
http://www.selleckchem.com/products/Celastrol.html

$$$$
CETIRIZINE DI HCL.cdx
csChFnd80/03291913072D

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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 14  8  1  0  0  0  0
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  9 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20  9  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (160)
160

>  <Formula> (160)
C21H27Cl3N2O3

>  <MolWeight> (160)
461.80968

>  <Cat> (160)
S1291

>  <Name> (160)
Cetirizine Dihydrochloride

>  <Synonyms> (160)
Zyrtec, Reactine

>  <Target> (160)
Histamine Receptor

>  <Form> (160)
Dihydrochloride

>  <CAS> (160)
83881-52-1

>  <URL> (160)
http://www.selleckchem.com/products/Cetirizine-di-hcl.html

$$$$
Cilnidipine.cdx
csChFnd80/03291913072D

 36 38  0  0  0  0  0  0  0  0999 V2000
    7.2494    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9236    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3485    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1360    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9236    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  7  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (161)
161

>  <Formula> (161)
C27H28N2O7

>  <MolWeight> (161)
492.52042

>  <Cat> (161)
S1293

>  <Name> (161)
Cilnidipine

>  <Synonyms> (161)
FRC 8653 

>  <Target> (161)
Calcium Channel

>  <Form> (161)
Free Base

>  <CAS> (161)
132203-70-4

>  <URL> (161)
http://www.selleckchem.com/products/Cilnidipine.html

$$$$
DIETHYLSTILBESTROL (diethylstilbestrol).cdx
csChFnd80/03291913072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 12  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (162)
162

>  <Formula> (162)
C18H20O2

>  <MolWeight> (162)
268.3502

>  <Cat> (162)
S1859

>  <Name> (162)
Diethylstilbestrol

>  <Synonyms> (162)
Stilbestrol

>  <Target> (162)
Estrogen/progestogen Receptor

>  <Form> (162)
Free Base

>  <CAS> (162)
56-53-1

>  <URL> (162)
http://www.selleckchem.com/products/Diethylstilbestrol(Stilbestrol).html

$$$$
Diltiazem HCl.cdx
csChFnd80/03291913072D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.0318    7.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8194    7.1473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107    5.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5630    4.7367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9591    4.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7477    5.9981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3351    7.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0533    3.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6566    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2666    5.8932    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  2  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  1  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  3 20  2  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29  1  1  0  0  0  0
M  END
>  <Mol_ID> (163)
163

>  <Formula> (163)
C22H27ClN2O4S

>  <MolWeight> (163)
450.97878

>  <Cat> (163)
S1865

>  <Name> (163)
Diltiazem HCl

>  <Synonyms> (163)
RG 83606 HCl

>  <Target> (163)
Calcium Channel 

>  <Form> (163)
Hydrochloride

>  <CAS> (163)
33286-22-5 

>  <URL> (163)
http://www.selleckchem.com/products/Diltiazem-HCl(Tiazac).html

$$$$
Diphenhydramine hydrochloride.cdx
csChFnd80/03291913072D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.8287    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9843    4.0760    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  8 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  8  1  0  0  0  0
M  END
>  <Mol_ID> (164)
164

>  <Formula> (164)
C17H22ClNO

>  <MolWeight> (164)
291.81568

>  <Cat> (164)
S1866

>  <Name> (164)
Diphenhydramine HCl (Benadryl)

>  <Synonyms> (164)
Dimedrol

>  <Target> (164)
Histamine Receptor

>  <Form> (164)
Hydrochloride

>  <CAS> (164)
147-24-0 

>  <URL> (164)
http://www.selleckchem.com/products/Diphenhydramine-hydrochloride(Benadryl).html

$$$$
Dapoxetine hydrochloride.cdx
csChFnd80/03291913072D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.8287    3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    5.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    5.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    9.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    8.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0364    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
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 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
M  END
>  <Mol_ID> (165)
165

>  <Formula> (165)
C21H24ClNO

>  <MolWeight> (165)
341.87436

>  <Cat> (165)
S1869

>  <Name> (165)
Dapoxetine hydrochloride (Priligy)

>  <Synonyms> (165)
Priligy, LY-210448 hydrochloride

>  <Target> (165)
5-HT Receptor

>  <Form> (165)
Hydrochloride

>  <CAS> (165)
129938-20-1

>  <URL> (165)
http://www.selleckchem.com/products/Dapoxetine-hydrochloride(Priligy).html

$$$$
Anagrelide hydrochloride.cdx
csChFnd80/03291913072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    1.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6075    3.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3638    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  3 15  1  0  0  0  0
 12 16  2  0  0  0  0
M  END
>  <Mol_ID> (166)
166

>  <Formula> (166)
C10H8Cl3N3O

>  <MolWeight> (166)
292.54902

>  <Cat> (166)
S3172

>  <Name> (166)
Anagrelide hydrochloride 

>  <Synonyms> (166)
N/A

>  <Target> (166)
PDE

>  <Form> (166)
Hydrochloride 

>  <CAS> (166)
58579-51-4

>  <URL> (166)
http://www.selleckchem.com/products/anagrelide-hydrochloride.html

$$$$
Antipyrine.cdx
csChFnd80/03291913072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    5.1449    1.3981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    2.2791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3190    2.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    4.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    1.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    2.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6260    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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  7 12  2  0  0  0  0
  2  7  1  0  0  0  0
  5 13  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
>  <Mol_ID> (167)
167

>  <Formula> (167)
C11H12N2O

>  <MolWeight> (167)
188.22578

>  <Cat> (167)
S3173

>  <Name> (167)
Antipyrine

>  <Synonyms> (167)
N/A 

>  <Target> (167)
COX

>  <Form> (167)
Free Base

>  <CAS> (167)
60-80-0

>  <URL> (167)
http://www.selleckchem.com/products/antipyrine.html

$$$$
Felodipine.cdx
csChFnd80/03291913072D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6289    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8371    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    6.9927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 18  1  0  0  0  0
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 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 10 24  2  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Mol_ID> (168)
168

>  <Formula> (168)
C18H19Cl2NO4

>  <MolWeight> (168)
384.25376

>  <Cat> (168)
S1885

>  <Name> (168)
Felodipine (Plendil)

>  <Synonyms> (168)
Renedil, Feloday 

>  <Target> (168)
NULL

>  <Form> (168)
Free Base

>  <CAS> (168)
72509-76-3

>  <URL> (168)
http://www.selleckchem.com/products/Felodipine(Plendil).html

$$$$
Deflazacort.cdx
csChFnd80/03291913072D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 17 12  1  0  0  0  0
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 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
  5 23  1  1  0  0  0
 14 24  1  1  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 16 27  1  1  0  0  0
 17 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 28 34  2  0  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (169)
169

>  <Formula> (169)
C25H31NO6

>  <MolWeight> (169)
441.51674

>  <Cat> (169)
S1888

>  <Name> (169)
Deflazacort (Calcort)

>  <Synonyms> (169)
Cortax, Decortil, Deflanil

>  <Target> (169)
Glucocorticoid Receptor

>  <Form> (169)
Free Base

>  <CAS> (169)
14484-47-0

>  <URL> (169)
http://www.selleckchem.com/products/Deflazacor.html

$$$$
Nizatidine.cdx
csChFnd80/03291913072D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0614    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3635    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893    6.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893    6.7948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893    8.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8893    8.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893    9.2197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0893    8.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (170)
170

>  <Formula> (170)
C12H21N5O2S2

>  <MolWeight> (170)
331.45744

>  <Cat> (170)
S1890

>  <Name> (170)
Nizatidine

>  <Synonyms> (170)
Axid

>  <Target> (170)
Histamine Receptor

>  <Form> (170)
Free Base

>  <CAS> (170)
76963-41-2

>  <URL> (170)
http://www.selleckchem.com/products/Nizatidine(Axid).html

$$$$
Dyclonine hydrochloride.cdx
csChFnd80/03291913072D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.0411    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2536    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    4.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7696    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
>  <Mol_ID> (171)
171

>  <Formula> (171)
C18H28ClNO2

>  <MolWeight> (171)
325.87342

>  <Cat> (171)
S2041

>  <Name> (171)
Dyclonine hydrochloride

>  <Synonyms> (171)
N/A

>  <Target> (171)
Sodium Channel

>  <Form> (171)
Hydrochloride

>  <CAS> (171)
536-43-6

>  <URL> (171)
http://www.selleckchem.com/products/dyclonine-hydrochloride.html

$$$$
CARBILEV (carbidopa).cdx
csChFnd80/03291913072D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.5647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3914    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
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 10 15  1  1  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (172)
172

>  <Formula> (172)
C10H14N2O4

>  <MolWeight> (172)
226.22916

>  <Cat> (172)
S1891

>  <Name> (172)
Carbidopa

>  <Synonyms> (172)
Lodosyn

>  <Target> (172)
Decarboxylase

>  <Form> (172)
Free Base

>  <CAS> (172)
28860-95-9

>  <URL> (172)
http://www.selleckchem.com/products/Carbidopa.html

$$$$
VALSARTAN (valsartan).cdx
csChFnd80/03291913072D

 33 35  0  0  0  0  0  0  0  0999 V2000
    6.0411    5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.5806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8329    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6742    2.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    5.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0193    6.4010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5867    7.7325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1867    7.7325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  5  6  2  0  0  0  0
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  1  7  1  0  0  0  0
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 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
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 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 22  1  0  0  0  0
  9 23  1  6  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  2  0  0  0  0
M  END
>  <Mol_ID> (173)
173

>  <Formula> (173)
C24H29N5O3

>  <MolWeight> (173)
435.51876

>  <Cat> (173)
S1894

>  <Name> (173)
Valsartan (Diovan)

>  <Synonyms> (173)
N/A 

>  <Target> (173)
RAAS

>  <Form> (173)
Free Base

>  <CAS> (173)
137862-53-4

>  <URL> (173)
http://www.selleckchem.com/products/Valsartan(Diovan).html

$$$$

csChFnd80/03291913072D

 36 39  0  0  0  0  0  0  0  0999 V2000
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    4.8497   11.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9117    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
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  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 24  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (174)
174

>  <Formula> (174)
C24H40N8O4

>  <MolWeight> (174)
504.6256

>  <Cat> (174)
S1895

>  <Name> (174)
Dipyridamole (Persantine)

>  <Synonyms> (174)
Permole

>  <Target> (174)
PDE

>  <Form> (174)
Free Base

>  <CAS> (174)
58-32-2

>  <URL> (174)
http://www.selleckchem.com/products/Dipyridamole(Permole,-Persantine).html

$$$$
Hydroxyurea.cdx
csChFnd80/03291913072D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
>  <Mol_ID> (175)
175

>  <Formula> (175)
CH4N2O2

>  <MolWeight> (175)
76.05466

>  <Cat> (175)
S1896

>  <Name> (175)
Hydroxyurea (Cytodrox)

>  <Synonyms> (175)
Hydrea, Biosupressin

>  <Target> (175)
DNA/RNA Synthesis

>  <Form> (175)
Free Base

>  <CAS> (175)
127-07-1

>  <URL> (175)
http://www.selleckchem.com/products/Hydroxyurea(Cytodrox).html

$$$$
IOSAT (potassium iodide).cdx
csChFnd80/03291913072D

  2  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
M  END
>  <Mol_ID> (176)
176

>  <Formula> (176)
IK

>  <MolWeight> (176)
166.00277

>  <Cat> (176)
S1897

>  <Name> (176)
Potassium iodide

>  <Synonyms> (176)
N/A 

>  <Target> (176)
Others

>  <Form> (176)
Inorganic salt

>  <CAS> (176)
7681-11-0

>  <URL> (176)
http://www.selleckchem.com/products/Potassium-iodide.html

$$$$
Tropisetron hydrochloride.cdx
csChFnd80/03291913072D

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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (177)
177

>  <Formula> (177)
C17H21ClN2O2

>  <MolWeight> (177)
320.81384

>  <Cat> (177)
S1898

>  <Name> (177)
Tropisetron HCl

>  <Synonyms> (177)
Navoban

>  <Target> (177)
5-HT Receptor

>  <Form> (177)
Hydrochloride

>  <CAS> (177)
105826-92-4 

>  <URL> (177)
http://www.selleckchem.com/products/Tropisetron-hydrochloride.html

$$$$
Nicotinamide.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (178)
178

>  <Formula> (178)
C6H6N2O

>  <MolWeight> (178)
122.12464

>  <Cat> (178)
S1899

>  <Name> (178)
Nicotinamide (Vitamin B3)

>  <Synonyms> (178)
Niacinamide

>  <Target> (178)
Sirtuin

>  <Form> (178)
Free Base

>  <CAS> (178)
98-92-0

>  <URL> (178)
http://www.selleckchem.com/products/Nicotinamide(Niacinamide).html

$$$$
Vitamin B12.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (179)
179

>  <Formula> (179)
C63H88CoN14O14P

>  <MolWeight> (179)
1355.365181

>  <Cat> (179)
S1902

>  <Name> (179)
Vitamin B12

>  <Synonyms> (179)
Cobalamin, vitamin B-12, Cyanocobalamin 

>  <Target> (179)
Vitamin

>  <Form> (179)
Free Base

>  <CAS> (179)
68-19-9

>  <URL> (179)
http://www.selleckchem.com/products/Vitamin-B12.html

$$$$
FLAGYL (metronidazole).cdx
csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    5.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    5.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190    3.5017    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2090    2.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    4.4353    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1072    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (180)
180

>  <Formula> (180)
C6H9N3O3

>  <MolWeight> (180)
171.15396

>  <Cat> (180)
S1907

>  <Name> (180)
Metronidazole (Flagyl)

>  <Synonyms> (180)
Nidagyl, Mepagyl, Anagiardil, Bayer 5360, NSC 50364, NSC69587 

>  <Target> (180)
DNA/RNA Synthesis

>  <Form> (180)
Free Base

>  <CAS> (180)
443-48-1

>  <URL> (180)
http://www.selleckchem.com/products/Metronidazole(Flagyl).html

$$$$
Flutamide .cdx
csChFnd80/03291913072D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2049    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.5049    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (181)
181

>  <Formula> (181)
C11H11F3N2O3

>  <MolWeight> (181)
276.2118496

>  <Cat> (181)
S1908

>  <Name> (181)
Flutamide (Eulexin)

>  <Synonyms> (181)
Flutamin, Drogenil 

>  <Target> (181)
P450

>  <Form> (181)
Free Base

>  <CAS> (181)
13311-84-7

>  <URL> (181)
http://www.selleckchem.com/products/Flutamide(Eulexin).html

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/03291913072D

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    5.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467    7.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    8.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    7.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3238    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1487    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5651    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7733    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9816    5.1330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1940    5.8330    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.7733    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 24 28  1  1  0  0  0
 26 29  1  0  0  0  0
 26 31  2  0  0  0  0
M  END
>  <Mol_ID> (182)
182

>  <Formula> (182)
C24H25FNNaO4

>  <MolWeight> (182)
433.4477732

>  <Cat> (182)
S1909

>  <Name> (182)
Fluvastatin sodium (Lescol)

>  <Synonyms> (182)
Vastin

>  <Target> (182)
HMG-CoA Reductase

>  <Form> (182)
Sodium

>  <CAS> (182)
93957-55-2

>  <URL> (182)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

$$$$
GANTANOL (sulfamethoxazole).cdx
csChFnd80/03291913072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    4.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    4.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (183)
183

>  <Formula> (183)
C10H11N3O3S

>  <MolWeight> (183)
253.27764

>  <Cat> (183)
S1915

>  <Name> (183)
Sulfamethoxazole

>  <Synonyms> (183)
Gantanol

>  <Target> (183)
Antifection

>  <Form> (183)
Free Base

>  <CAS> (183)
723-46-6

>  <URL> (183)
http://www.selleckchem.com/products/Sulfamethoxazole.html

$$$$
GANTRISIN (sulfisoxazole).cdx
csChFnd80/03291913072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  2  0  0  0  0
 12 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (184)
184

>  <Formula> (184)
C11H13N3O3S

>  <MolWeight> (184)
267.30422

>  <Cat> (184)
S1916

>  <Name> (184)
Sulfisoxazole

>  <Synonyms> (184)
Sulfafurazole, Gantrisin Pediatric

>  <Target> (184)
Antifection

>  <Form> (184)
Free Base

>  <CAS> (184)
127-69-5

>  <URL> (184)
http://www.selleckchem.com/products/Sulfisoxazole.html

$$$$

csChFnd80/03291913072D

 29 30  0  0  0  0  0  0  0  0999 V2000
    7.6370   -5.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6370   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -7.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619   -5.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -4.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288   -9.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288  -11.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2701  -11.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4826  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4826   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2701   -9.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -3.4974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6908  -11.8829    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.6908  -13.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8990  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7999  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2065  -12.7676    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
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  8 10  2  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (185)
185

>  <Formula> (185)
C25H30ClN3

>  <MolWeight> (185)
407.9788

>  <Cat> (185)
S1917

>  <Name> (185)
Crystal violet 

>  <Synonyms> (185)
Gentian violet, Hexamethyl pararosaniline chloride 

>  <Target> (185)
Others

>  <Form> (185)
quaternary-N chloride salt

>  <CAS> (185)
548-62-9

>  <URL> (185)
http://www.selleckchem.com/products/Crystal-violet.html

$$$$
HALDOL (haloperidol).cdx
csChFnd80/03291913072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5474    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4991    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4615    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1991    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5991    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2991    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5991    2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1991    2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6942    1.3523    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (186)
186

>  <Formula> (186)
C21H23ClFNO2

>  <MolWeight> (186)
375.8642232

>  <Cat> (186)
S1920

>  <Name> (186)
Haloperidol (Haldol)

>  <Synonyms> (186)
Aloperidin, Bioperidolo, Brotopon, Dozic, Duraperidol, Einalon S

>  <Target> (186)
Dopamine Receptor

>  <Form> (186)
Free Base

>  <CAS> (186)
52-86-8

>  <URL> (186)
http://www.selleckchem.com/products/Haloperidol(Haldol).html

$$$$
HEDULIN (phenindione).cdx
csChFnd80/03291913072D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
M  END
>  <Mol_ID> (187)
187

>  <Formula> (187)
C15H10O2

>  <MolWeight> (187)
222.2387

>  <Cat> (187)
S1921

>  <Name> (187)
Phenindione (Rectadione)

>  <Synonyms> (187)
Dindevan, Rectadione

>  <Target> (187)
Vitamin

>  <Form> (187)
Free Base

>  <CAS> (187)
30655

>  <URL> (187)
http://www.selleckchem.com/products/Phenindione(Rectadione).html

$$$$
Medetomidine hcl.cdx
csChFnd80/03291913072D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.9215    4.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303    3.6756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346    4.8871    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1318    1.5236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796    2.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0258    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7271    4.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6952    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
 10  1  1  0  0  0  0
  2  5  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  2  0  0  0  0
  7  3  2  0  0  0  0
  9  4  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
  6  8  1  0  0  0  0
  6  7  1  0  0  0  0
 15  9  1  0  0  0  0
  9 14  2  0  0  0  0
 13 10  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
>  <Mol_ID> (188)
188

>  <Formula> (188)
C13H17ClN2

>  <MolWeight> (188)
236.74048

>  <Cat> (188)
S3060

>  <Name> (188)
Medetomidine HCl

>  <Synonyms> (188)
N/A

>  <Target> (188)
Adrenergic Receptor

>  <Form> (188)
HCl

>  <CAS> (188)
86347-15-1

>  <URL> (188)
http://www.selleckchem.com/products/medetomidine-hcl.html

$$$$
Cilostazol.cdx
csChFnd80/03291913072D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    5.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4537    3.2397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8231    2.9486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5231    4.1611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5863    5.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0854    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0450    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3361    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6676    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7080    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 17  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (189)
189

>  <Formula> (189)
C20H27N5O2

>  <MolWeight> (189)
369.46068

>  <Cat> (189)
S1294

>  <Name> (189)
Cilostazol

>  <Synonyms> (189)
Pletal

>  <Target> (189)
PDE

>  <Form> (189)
Free Base

>  <CAS> (189)
73963-72-1

>  <URL> (189)
http://www.selleckchem.com/products/Cilostazol.html

$$$$
Epothilone A.cdx
csChFnd80/03291913072D

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2965    8.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491   10.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0372    0.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8241    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 13  1  0  0  0  0
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 18 20  2  0  0  0  0
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 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
>  <Mol_ID> (190)
190

>  <Formula> (190)
C26H39NO6S

>  <MolWeight> (190)
493.65596

>  <Cat> (190)
S1297

>  <Name> (190)
Epothilone A

>  <Synonyms> (190)
N/A

>  <Target> (190)
Microtubule Associated

>  <Form> (190)
Free Base

>  <CAS> (190)
152044-53-6

>  <URL> (190)
http://www.selleckchem.com/products/Epothilone-A.html

$$$$
Floxuridine.cdx
csChFnd80/03291913072D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (191)
191

>  <Formula> (191)
C9H11FN2O5

>  <MolWeight> (191)
246.1924432

>  <Cat> (191)
S1299

>  <Name> (191)
Floxuridine

>  <Synonyms> (191)
Fludara, Fluorodeoxyuridine, FUDR, FdUrd, Floxuridin, FAMP 

>  <Target> (191)
DNA/RNA Synthesis

>  <Form> (191)
Free Base

>  <CAS> (191)
50-91-9

>  <URL> (191)
http://www.selleckchem.com/products/Floxuridine.html

$$$$
Ftorafur.cdx
csChFnd80/03291913072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 10  3  1  1  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
>  <Mol_ID> (192)
192

>  <Formula> (192)
C8H9FN2O3

>  <MolWeight> (192)
200.1670632

>  <Cat> (192)
S1300

>  <Name> (192)
Tegafur (FT-207, NSC 148958)

>  <Synonyms> (192)
N/A

>  <Target> (192)
DNA/RNA Synthesis

>  <Form> (192)
Free Base

>  <CAS> (192)
17902-23-7

>  <URL> (192)
http://www.selleckchem.com/products/Ftorafur.html

$$$$
1.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (193)
193

>  <Formula> (193)
C18H16F2N4O2S

>  <MolWeight> (193)
390.4070464

>  <Cat> (193)
S2156

>  <Name> (193)
LY2886721

>  <Synonyms> (193)
N/A 

>  <Target> (193)
BACE

>  <Form> (193)
Free Base

>  <CAS> (193)
1262036-50-9

>  <URL> (193)
http://www.selleckchem.com/products/LY-2886721.html

$$$$
Ifosfamide.cdx
csChFnd80/03291913072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (194)
194

>  <Formula> (194)
C7H15Cl2N2O2P

>  <MolWeight> (194)
261.085961

>  <Cat> (194)
S1302

>  <Name> (194)
Ifosfamide

>  <Synonyms> (194)
Mitoxana, Ifex

>  <Target> (194)
DNA/RNA Synthesis

>  <Form> (194)
Free Base

>  <CAS> (194)
3778-73-2

>  <URL> (194)
http://www.selleckchem.com/products/Ifosfamide.html

$$$$
Megestrol Acetate.cdx
csChFnd80/03291913072D

 31 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (195)
195

>  <Formula> (195)
C24H32O4

>  <MolWeight> (195)
384.50848

>  <Cat> (195)
S1304

>  <Name> (195)
Megestrol Acetate

>  <Synonyms> (195)
Megace, Megace ES

>  <Target> (195)
Androgen Receptor

>  <Form> (195)
Free Base

>  <CAS> (195)
595-33-5

>  <URL> (195)
http://www.selleckchem.com/products/Megestrol-Acetate.html

$$$$
Mercaptopurine.cdx
csChFnd80/03291913072D

 10 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (196)
196

>  <Formula> (196)
C5H4N4S

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152.17706

>  <Cat> (196)
S1305

>  <Name> (196)
Mercaptopurine (6-MP)

>  <Synonyms> (196)
N/A

>  <Target> (196)
DNA/RNA Synthesis 

>  <Form> (196)
Free Base

>  <CAS> (196)
50-44-2

>  <URL> (196)
http://www.selleckchem.com/products/Mercaptopurine.html

$$$$
Streptozocin.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (197)
197

>  <Formula> (197)
C8H15N3O7

>  <MolWeight> (197)
265.2206

>  <Cat> (197)
S1312

>  <Name> (197)
Streptozotocin (STZ)

>  <Synonyms> (197)
NSC-85998

>  <Target> (197)
DNA alkylator

>  <Form> (197)
Free Base

>  <CAS> (197)
18883-66-4

>  <URL> (197)
http://www.selleckchem.com/products/Streptozotocin.html

$$$$
ki16425.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (198)
198

>  <Formula> (198)
C23H23ClN2O5S

>  <MolWeight> (198)
474.95712

>  <Cat> (198)
S1315

>  <Name> (198)
Ki16425

>  <Synonyms> (198)
N/A

>  <Target> (198)
LPA Receptor

>  <Form> (198)
Free Base

>  <CAS> (198)
355025-24-0 

>  <URL> (198)
http://www.selleckchem.com/products/Ki16425.html

$$$$
Alizarin.cdx
csChFnd80/03291913072D

 18 20  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (199)
199

>  <Formula> (199)
C14H8O4

>  <MolWeight> (199)
240.21092

>  <Cat> (199)
S2526

>  <Name> (199)
Alizarin

>  <Synonyms> (199)
Anthraquinonic

>  <Target> (199)
P450 (e.g. CYP17)

>  <Form> (199)
Free Base

>  <CAS> (199)
72-48-0

>  <URL> (199)
http://www.selleckchem.com/products/Alizarin.html

$$$$
Costunolide.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (200)
200

>  <Formula> (200)
C15H20O2

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232.3181

>  <Cat> (200)
S1319

>  <Name> (200)
Costunolide

>  <Synonyms> (200)
N/A

>  <Target> (200)
Telomerase

>  <Form> (200)
Free Base

>  <CAS> (200)
553-21-9

>  <URL> (200)
http://www.selleckchem.com/products/Costunolide.html

$$$$
Dexamethasone.cdx
csChFnd80/03291913072D

 30 33  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (201)
201

>  <Formula> (201)
C22H29FO5

>  <MolWeight> (201)
392.4610632

>  <Cat> (201)
S1322

>  <Name> (201)
Dexamethasone

>  <Synonyms> (201)
Decadron

>  <Target> (201)
IL Receptor

>  <Form> (201)
Free Base

>  <CAS> (201)
18296

>  <URL> (201)
http://www.selleckchem.com/products/Dexamethasone.html

$$$$
Etodolac.cdx
csChFnd80/03291913072D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    5.7085    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    3.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    2.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9874    3.4653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6874    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0874    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7850    5.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7850    3.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  1  0  0  0
 13 17  1  6  0  0  0
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 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (202)
202

>  <Formula> (202)
C17H21NO3

>  <MolWeight> (202)
287.35354

>  <Cat> (202)
S1328

>  <Name> (202)
Etodolac (Lodine)

>  <Synonyms> (202)
Lodine, Lodine XL

>  <Target> (202)
COX
COX

>  <Form> (202)
Free Base

>  <CAS> (202)
41340-25-4

>  <URL> (202)
http://www.selleckchem.com/products/Etodolac.html

$$$$
Etomidate.cdx
csChFnd80/03291913072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.0189    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8064    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4898    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0593    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319    2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    1.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    1.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861    3.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1647    3.6032    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0912    4.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4568    4.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8590    3.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0501    5.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446    6.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6480    5.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  2  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  2  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (203)
203

>  <Formula> (203)
C14H16N2O2

>  <MolWeight> (203)
244.28904

>  <Cat> (203)
S1329

>  <Name> (203)
Etomidate

>  <Synonyms> (203)
Amidate

>  <Target> (203)
GABA Receptor

>  <Form> (203)
Free Base

>  <CAS> (203)
33125-97-2

>  <URL> (203)
http://www.selleckchem.com/products/Etomidate.html

$$$$
Fluconazole.cdx
csChFnd80/03291913072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.1000    5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    9.4777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    4.6364    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4976    5.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6841    4.7670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6209    5.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2710    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 13  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (204)
204

>  <Formula> (204)
C13H12F2N6O

>  <MolWeight> (204)
306.2707864

>  <Cat> (204)
S1331

>  <Name> (204)
Fluconazole

>  <Synonyms> (204)
UK 49858

>  <Target> (204)
P450 (e.g. CYP17)

>  <Form> (204)
Free Base

>  <CAS> (204)
86386-73-4

>  <URL> (204)
http://www.selleckchem.com/products/Fluconazole.html

$$$$
Flumazenil.cdx
csChFnd80/03291913072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    1.6717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7000    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8106    5.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895    6.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022    5.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9624    0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2001    5.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3927    4.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1958    3.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (205)
205

>  <Formula> (205)
C15H14FN3O3

>  <MolWeight> (205)
303.2883632

>  <Cat> (205)
S1332

>  <Name> (205)
Flumazenil

>  <Synonyms> (205)
Flumazepil, Ro 15-1788, Anexate, Lanexat, Mazicon, Roma

>  <Target> (205)
GABA Receptor

>  <Form> (205)
Free Base

>  <CAS> (205)
78755-81-4

>  <URL> (205)
http://www.selleckchem.com/products/Flumazenil.html

$$$$
Fluoxetine hydrochloride.cdx
csChFnd80/03291913072D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4660    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 10  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (206)
206

>  <Formula> (206)
C17H19ClF3NO

>  <MolWeight> (206)
345.7870696

>  <Cat> (206)
S1333

>  <Name> (206)
Fluoxetine  HCl

>  <Synonyms> (206)
Prozac, Sarafem

>  <Target> (206)
5-HT Receptor

>  <Form> (206)
Hydrochloride

>  <CAS> (206)
56296-78-7

>  <URL> (206)
http://www.selleckchem.com/products/Fluoxetine-hydrochloride.html

$$$$
Flupirtine maleate.cdx
csChFnd80/03291913072D

 30 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2359    3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5882    3.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5781    2.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9505    4.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  1 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (207)
207

>  <Formula> (207)
C19H21FN4O6

>  <MolWeight> (207)
420.3916432

>  <Cat> (207)
S1334

>  <Name> (207)
Flupirtine maleate

>  <Synonyms> (207)
Katadolon

>  <Target> (207)
Antimetabolites

>  <Form> (207)
Maleate

>  <CAS> (207)
75507-68-5

>  <URL> (207)
http://www.selleckchem.com/products/Flupirtine-maleate.html

$$$$
Gatifloxacin.cdx
csChFnd80/03291913072D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 12  2  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 15  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 11  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (208)
208

>  <Formula> (208)
C19H22FN3O4

>  <MolWeight> (208)
375.3940832

>  <Cat> (208)
S1340

>  <Name> (208)
Gatifloxacin

>  <Synonyms> (208)
AM-1155, CG5501, BMS-206584

>  <Target> (208)
Topoisomerase

>  <Form> (208)
Free Base

>  <CAS> (208)
112811-59-3

>  <URL> (208)
http://www.selleckchem.com/products/Gatifloxacin.html

$$$$
Genistein.cdx
csChFnd80/03291913072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
  5 20  1  0  0  0  0
M  END
>  <Mol_ID> (209)
209

>  <Formula> (209)
C15H10O5

>  <MolWeight> (209)
270.2369

>  <Cat> (209)
S1342

>  <Name> (209)
Genistein

>  <Synonyms> (209)
N/A

>  <Target> (209)
Topoisomerase
EGFR

>  <Form> (209)
Free Base

>  <CAS> (209)
446-72-0

>  <URL> (209)
http://www.selleckchem.com/products/Genistein.html

$$$$
Ginkgolide B.cdx
csChFnd80/03291913072D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.2152    3.8048    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0028    4.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9624    3.5680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5318    2.2891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9241    2.4354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5700    3.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914    1.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1366    1.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1770    2.6722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6075    3.9512    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8986    5.3206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6862    6.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458    5.0838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5693    2.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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 11  1  1  0  0  0  0
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 13 14  1  0  0  0  0
 14  1  1  0  0  0  0
 10 15  1  0  0  0  0
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 17 11  1  0  0  0  0
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  8 19  1  6  0  0  0
  4 20  1  6  0  0  0
  3 21  1  6  0  0  0
  2 22  1  1  0  0  0
 14 23  1  6  0  0  0
 23 24  1  0  0  0  0
  5 24  1  6  0  0  0
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 10 26  1  6  0  0  0
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 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 17 31  1  1  0  0  0
 16 32  2  0  0  0  0
M  END
>  <Mol_ID> (210)
210

>  <Formula> (210)
C20H24O10

>  <MolWeight> (210)
424.39856

>  <Cat> (210)
S1343

>  <Name> (210)
Ginkgolide B

>  <Synonyms> (210)
BN 52021 

>  <Target> (210)
PAFR

>  <Form> (210)
Free Base

>  <CAS> (210)
15291-77-7

>  <URL> (210)
http://www.selleckchem.com/products/Ginkgolide-B.html

$$$$
Glimepiride.cdx
csChFnd80/03291913072D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.5406    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7531    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9655    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7531    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1737    4.8951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3820    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5902    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7984    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0066    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   17.4315    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2191    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6397    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 33  2  0  0  0  0
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M  END
>  <Mol_ID> (211)
211

>  <Formula> (211)
C24H34N4O5S

>  <MolWeight> (211)
490.61556

>  <Cat> (211)
S1344

>  <Name> (211)
Glimepiride

>  <Synonyms> (211)
Amaryl, Glista OD

>  <Target> (211)
DPP-4

>  <Form> (211)
Free Base

>  <CAS> (211)
93479-97-1

>  <URL> (211)
http://www.selleckchem.com/products/Glimepiride.html

$$$$
TG100-115.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (212)
212

>  <Formula> (212)
C18H14N6O2

>  <MolWeight> (212)
346.34276

>  <Cat> (212)
S1352

>  <Name> (212)
TG100-115

>  <Synonyms> (212)
N/A

>  <Target> (212)
PI3K

>  <Form> (212)
Free Base

>  <CAS> (212)
677297-51-7

>  <URL> (212)
http://www.selleckchem.com/products/TG100-115.html

$$$$
Lansoprazole.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (213)
213

>  <Formula> (213)
C16H14F3N3O2S

>  <MolWeight> (213)
369.3614696

>  <Cat> (213)
S1354

>  <Name> (213)
Lansoprazole

>  <Synonyms> (213)
Prevacid, Prevacid NapraPAC, Prevacid SoluTab

>  <Target> (213)
Proton Pump

>  <Form> (213)
Free Base

>  <CAS> (213)
103577-45-3

>  <URL> (213)
http://www.selleckchem.com/products/Lansoprazole.html

$$$$
Levetiracetam.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (214)
214

>  <Formula> (214)
C8H14N2O2

>  <MolWeight> (214)
170.20896

>  <Cat> (214)
S1356

>  <Name> (214)
Levetiracetam

>  <Synonyms> (214)
UCB-L059, SIB-S1

>  <Target> (214)
Calcium Channel

>  <Form> (214)
Free Base

>  <CAS> (214)
102767-28-2

>  <URL> (214)
http://www.selleckchem.com/products/Levetiracetam.html

$$$$
Loratadine(Alavert, Claritin).cdx
csChFnd80/03291913072D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (215)
215

>  <Formula> (215)
C22H23ClN2O2

>  <MolWeight> (215)
382.88322

>  <Cat> (215)
S1358

>  <Name> (215)
Loratadine

>  <Synonyms> (215)
Alavert, Claritin

>  <Target> (215)
Histamine Receptor

>  <Form> (215)
Free Base

>  <CAS> (215)
79794-75-5

>  <URL> (215)
http://www.selleckchem.com/products/Loratadine.html

$$$$
mgcd265.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (216)
216

>  <Formula> (216)
C26H20FN5O2S2

>  <MolWeight> (216)
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>  <Cat> (216)
S1361

>  <Name> (216)
MGCD-265

>  <Synonyms> (216)
N/A

>  <Target> (216)
c-Met, VEGFR, Tie-2 

>  <Form> (216)
Free Base

>  <CAS> (216)
875337-44-3

>  <URL> (216)
http://www.selleckchem.com/products/MGCD-265.html

$$$$
ON-01910.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (217)
217

>  <Formula> (217)
C21H24NNaO8S

>  <MolWeight> (217)
473.47193

>  <Cat> (217)
S1362

>  <Name> (217)
Rigosertib (ON-01910)

>  <Synonyms> (217)
ON-01910

>  <Target> (217)
PLK

>  <Form> (217)
Sodium Salt

>  <CAS> (217)
1225497-78-8

>  <URL> (217)
http://www.selleckchem.com/products/ON-01910.html

$$$$
KI8751.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (218)
218

>  <Formula> (218)
C24H18F3N3O4

>  <MolWeight> (218)
469.4126296

>  <Cat> (218)
S1363

>  <Name> (218)
Ki8751

>  <Synonyms> (218)
N/A

>  <Target> (218)
VEGFR, c-Kit, PDGFR

>  <Form> (218)
Free Base

>  <CAS> (218)
228559-41-9

>  <URL> (218)
http://www.selleckchem.com/products/Ki8751.html

$$$$
EpothiloneB.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (219)
219

>  <Formula> (219)
C27H41NO6S

>  <MolWeight> (219)
507.68254

>  <Cat> (219)
S1364

>  <Name> (219)
Patupilone (EPO906, Epothilone B)

>  <Synonyms> (219)
N/A 

>  <Target> (219)
Microtubule Associated

>  <Form> (219)
Free Base

>  <CAS> (219)
152044-54-7

>  <URL> (219)
http://www.selleckchem.com/products/Epothilone-B.html

$$$$
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csChFnd80/03291913072D

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M  END
>  <Mol_ID> (220)
220

>  <Formula> (220)
C22H19Cl3N8

>  <MolWeight> (220)
501.79886

>  <Cat> (220)
S2924

>  <Name> (220)
CHIR-99021 (CT99021) HCl

>  <Synonyms> (220)
N/A

>  <Target> (220)
PI3K/Akt/mTOR

>  <Form> (220)
Hydrochloride

>  <CAS> (220)
252917-06-9 (free base)

>  <URL> (220)
http://www.selleckchem.com/products/chir-99021-ct99021-hcl.html

$$$$
BMS707035.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (221)
221

>  <Formula> (221)
C17H19FN4O5S

>  <MolWeight> (221)
410.4199632

>  <Cat> (221)
S1366

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BMS-707035

>  <Synonyms> (221)
N/A

>  <Target> (221)
Integrase

>  <Form> (221)
Free Base

>  <CAS> (221)
729607-74-3

>  <URL> (221)
http://www.selleckchem.com/products/BMS-707035.html

$$$$
Amonafide.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (222)
222

>  <Formula> (222)
C16H17N3O2

>  <MolWeight> (222)
283.32508

>  <Cat> (222)
S1367

>  <Name> (222)
Amonafide

>  <Synonyms> (222)
AS1413, Xanafide, Quinamed

>  <Target> (222)
Topoisomerase

>  <Form> (222)
Free Base

>  <CAS> (222)
69408-81-7

>  <URL> (222)
http://www.selleckchem.com/products/Amonafide.html

$$$$
Acitretin.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (223)
223

>  <Formula> (223)
C21H26O3

>  <MolWeight> (223)
326.42934

>  <Cat> (223)
S1368

>  <Name> (223)
Acitretin

>  <Synonyms> (223)
Etretin, RO 10-1670

>  <Target> (223)
Retinoid Receptor

>  <Form> (223)
Free Base

>  <CAS> (223)
55079-83-9

>  <URL> (223)
http://www.selleckchem.com/products/Acitretin.html

$$$$
Gestodene.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (224)
224

>  <Formula> (224)
C21H26O2

>  <MolWeight> (224)
310.42994

>  <Cat> (224)
S1376

>  <Name> (224)
Gestodene

>  <Synonyms> (224)
N/A

>  <Target> (224)
Estrogen/progestogen Receptor

>  <Form> (224)
Free Base

>  <CAS> (224)
60282-87-3

>  <URL> (224)
http://www.selleckchem.com/products/Gestodene.html

$$$$
Drospirenone.cdx
csChFnd80/03291913072D

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 10  5  1  0  0  0  0
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 11  8  1  0  0  0  0
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 23 18  1  0  0  0  0
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 13 33  1  1  0  0  0
  5 34  1  1  0  0  0
M  END
>  <Mol_ID> (225)
225

>  <Formula> (225)
C24H30O3

>  <MolWeight> (225)
366.4932

>  <Cat> (225)
S1377

>  <Name> (225)
Drospirenone

>  <Synonyms> (225)
Angeliq

>  <Target> (225)
Estrogen/progestogen Receptor

>  <Form> (225)
Free Base

>  <CAS> (225)
67392-87-4

>  <URL> (225)
http://www.selleckchem.com/products/Drospirenone.html

$$$$
LOPINAVIR (lopinavir).cdx
csChFnd80/03291913072D

 46 49  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 34  1  6  0  0  0
M  END
>  <Mol_ID> (226)
226

>  <Formula> (226)
C37H48N4O5

>  <MolWeight> (226)
628.80082

>  <Cat> (226)
S1380

>  <Name> (226)
Lopinavir (ABT-378)

>  <Synonyms> (226)
ABT-378

>  <Target> (226)
HIV Protease

>  <Form> (226)
Free Base

>  <CAS> (226)
192725-17-0

>  <URL> (226)
http://www.selleckchem.com/products/Lopinavir.html

$$$$
Mianserin hydrochloride.cdx
csChFnd80/03291913072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.7824    2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2611    2.7824    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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 11  1  1  0  0  0  0
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 15  3  1  0  0  0  0
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 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (227)
227

>  <Formula> (227)
C18H21ClN2

>  <MolWeight> (227)
300.82574

>  <Cat> (227)
S1382

>  <Name> (227)
Mianserin HCl

>  <Synonyms> (227)
ORG GB-94 HCl

>  <Target> (227)
Histamine Receptor(HT receptor)

>  <Form> (227)
Hydrochloride

>  <CAS> (227)
21535-47-7

>  <URL> (227)
http://www.selleckchem.com/products/Mianserin-hydrochloride.html

$$$$
Nafamostat mesylate.cdx
csChFnd80/03291913072D

 36 36  0  0  0  0  0  0  0  0999 V2000
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 32 33  1  0  0  0  0
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 32 35  2  0  0  0  0
 32 36  2  0  0  0  0
M  END
>  <Mol_ID> (228)
228

>  <Formula> (228)
C21H25N5O8S2

>  <MolWeight> (228)
539.5819

>  <Cat> (228)
S1386

>  <Name> (228)
Nafamostat mesylate

>  <Synonyms> (228)
Futhan, FUT-175

>  <Target> (228)
Proteasome

>  <Form> (228)
Dimesylate

>  <CAS> (228)
82956-11-4

>  <URL> (228)
http://www.selleckchem.com/products/Nafamostat-mesylate.html

$$$$
Pelitinib.cdx
csChFnd80/03291913072D

 33 35  0  0  0  0  0  0  0  0999 V2000
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    9.6700    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    7.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (229)
229

>  <Formula> (229)
C24H23ClFN5O2

>  <MolWeight> (229)
467.9231232

>  <Cat> (229)
S1392

>  <Name> (229)
Pelitinib (EKB-569)

>  <Synonyms> (229)
WAY-EKB 569

>  <Target> (229)
EGFR

>  <Form> (229)
Free Base

>  <CAS> (229)
257933-82-7

>  <URL> (229)
http://www.selleckchem.com/products/Pelitinib.html

$$$$
Pizotifen malate.cdx
csChFnd80/03291913072D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.0330    5.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4541    7.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    8.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058    8.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171    7.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298    6.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522    7.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    5.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    5.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976    5.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4801    6.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8352    7.8884    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1373    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805    3.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852    1.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3465    1.3912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033    2.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3986    3.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2259    3.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2259    2.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0177    4.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4383    4.6484    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6466    3.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8548    4.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8548    6.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0630    3.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4383    6.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  3  1  0  0  0  0
  1 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 30  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (230)
230

>  <Formula> (230)
C23H27NO5S

>  <MolWeight> (230)
429.52918

>  <Cat> (230)
S1394

>  <Name> (230)
Pizotifen malate

>  <Synonyms> (230)
BC-105

>  <Target> (230)
5-HT Receptor

>  <Form> (230)
Malate

>  <CAS> (230)
1201595

>  <URL> (230)
http://www.selleckchem.com/products/Pizotifen-malate.html

$$$$
resveratrol.cdx
csChFnd80/03291913072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.3476    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    4.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    3.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7339    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0963    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4486    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4385    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0762    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7239    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0627    4.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (231)
231

>  <Formula> (231)
C14H12O3

>  <MolWeight> (231)
228.24328

>  <Cat> (231)
S1396

>  <Name> (231)
Resveratrol

>  <Synonyms> (231)
N/A

>  <Target> (231)
Sirtuin

>  <Form> (231)
Free Base

>  <CAS> (231)
501-36-0

>  <URL> (231)
http://www.selleckchem.com/products/Resveratrol.html

$$$$
Rocuronium bromide.cdx
csChFnd80/03291913072D

 43 47  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0268    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2448    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4579    6.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8411    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5243    7.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9555    9.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1597    7.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0677    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3992    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3992    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0677    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6114    2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    1.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7379    0.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5368    6.5177    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  1  0  0  0
 17 19  1  1  0  0  0
 12 20  1  1  0  0  0
  9 21  1  1  0  0  0
  5 22  1  1  0  0  0
  1 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
  2 29  1  6  0  0  0
  4 30  1  6  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 19 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 18  1  0  0  0  0
 18 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
>  <Mol_ID> (232)
232

>  <Formula> (232)
C32H53BrN2O4

>  <MolWeight> (232)
609.67822

>  <Cat> (232)
S1397

>  <Name> (232)
Rocuronium bromide

>  <Synonyms> (232)
Zemuron, Esmeron

>  <Target> (232)
AChR

>  <Form> (232)
Bromide

>  <CAS> (232)
119302-91-9

>  <URL> (232)
http://www.selleckchem.com/products/Rocuronium-bromide.html

$$$$

csChFnd80/03291913072D

 43 43  0  0  0  0  0  0  0  0999 V2000
    2.8000   -7.6238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -9.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -9.7311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2333   -9.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2333   -7.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -6.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (233)
233

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Tenofovir Disoproxil Fumarate

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Viread

>  <Target> (233)
Reverse Transcriptase

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Fumarate

>  <CAS> (233)
202138-50-9

>  <URL> (233)
http://www.selleckchem.com/products/Tenofovir-Disoproxil-Fumarate.html

$$$$
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csChFnd80/03291913072D

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Tenofovir (Viread)

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Viread

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Reverse Transcriptase

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Free Base

>  <CAS> (234)
147127-20-6

>  <URL> (234)
http://www.selleckchem.com/products/Tenofovir.html

$$$$
S1130.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (235)
235

>  <Formula> (235)
C20H19BrN4O3

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443.29386

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>  <Name> (235)
YM155 (Sepantronium Bromide)

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N/A

>  <Target> (235)
Survivin

>  <Form> (235)
Bromide

>  <CAS> (235)
781661-94-7

>  <URL> (235)
http://www.selleckchem.com/products/YM155.html

$$$$
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csChFnd80/03291913072D

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236

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C29H39N5O8

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S1403

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Tigecycline

>  <Synonyms> (236)
Tygacil, GAR-936, WAY-GAR-936, TBG-MINO

>  <Target> (236)
Antifection

>  <Form> (236)
Free Base

>  <CAS> (236)
220620-09-7

>  <URL> (236)
http://www.selleckchem.com/products/Tigecycline.html

$$$$
Trilostane.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (237)
237

>  <Formula> (237)
C20H27NO3

>  <MolWeight> (237)
329.43328

>  <Cat> (237)
S1404

>  <Name> (237)
Trilostane

>  <Synonyms> (237)
Vetoryl

>  <Target> (237)
Dehydrogenase

>  <Form> (237)
Free Base

>  <CAS> (237)
13647-35-3

>  <URL> (237)
http://www.selleckchem.com/products/Trilostane.html

$$$$
Vecuronium Bromide.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (238)
238

>  <Formula> (238)
C34H57BrN2O4

>  <MolWeight> (238)
637.73138

>  <Cat> (238)
S1405

>  <Name> (238)
Vecuronium Bromide

>  <Synonyms> (238)
Norcuron, Org NC 45

>  <Target> (238)
AChR

>  <Form> (238)
Bromide

>  <CAS> (238)
50700-72-6

>  <URL> (238)
http://www.selleckchem.com/products/Vecuronium-Bromide.html#

$$$$
bimatoprost.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (239)
239

>  <Formula> (239)
C25H37NO4

>  <MolWeight> (239)
415.56558

>  <Cat> (239)
S1407

>  <Name> (239)
Bimatoprost

>  <Synonyms> (239)
Lumigan

>  <Target> (239)
Immunology & Inflammation related

>  <Form> (239)
Free Base

>  <CAS> (239)
155206-00-1

>  <URL> (239)
http://www.selleckchem.com/products/Bimatoprost.html

$$$$
Linezolid.cdx
csChFnd80/03291913072D

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240

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>  <Name> (240)
Linezolid (Zyvox)

>  <Synonyms> (240)
Zyvoxid, Zyvoxam

>  <Target> (240)
Antifection

>  <Form> (240)
Free Base

>  <CAS> (240)
165800-03-3

>  <URL> (240)
http://www.selleckchem.com/products/Linezolid(Zyvox).html

$$$$
Clopidogrel bisulfate.cdx
csChFnd80/03291913072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4392    4.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    4.1665    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2392    4.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    5.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    2.7665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  7 18  1  1  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (241)
241

>  <Formula> (241)
C16H18ClNO6S2

>  <MolWeight> (241)
419.90022

>  <Cat> (241)
S1415

>  <Name> (241)
Clopidogrel (Plavix)

>  <Synonyms> (241)
Iscover 

>  <Target> (241)
P2 Receptor

>  <Form> (241)
Sulfate

>  <CAS> (241)
120202-66-6

>  <URL> (241)
http://www.selleckchem.com/products/Clopidogrel-bisulfate.html

$$$$
5-Aminolevulinic acid hydrochloride.cdx
csChFnd80/03291913072D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9360    1.8512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  2  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (242)
242

>  <Formula> (242)
C5H10ClNO3

>  <MolWeight> (242)
167.5908

>  <Cat> (242)
S2553

>  <Name> (242)
5-Aminolevulinic acid hydrochloride

>  <Synonyms> (242)
Levulan, ALA

>  <Target> (242)
Others

>  <Form> (242)
Hydrochloride

>  <CAS> (242)
1297222

>  <URL> (242)
http://www.selleckchem.com/products/5-Aminolevulinic-acid-hydrochloride.html

$$$$
Droxinostat.cdx
csChFnd80/03291913072D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (243)
243

>  <Formula> (243)
C11H14ClNO3

>  <MolWeight> (243)
243.68676

>  <Cat> (243)
S1422

>  <Name> (243)
Droxinostat

>  <Synonyms> (243)
N/A

>  <Target> (243)
HDAC 

>  <Form> (243)
Free Base

>  <CAS> (243)
99873-43-5

>  <URL> (243)
http://www.selleckchem.com/products/Droxinostat.html

$$$$
Ranolazine dihydrochloride.cdx
csChFnd80/03291913072D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.1915    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8246    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8203    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6617    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.0823    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2948    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2948    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0823    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2990    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0878    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6878    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (244)
244

>  <Formula> (244)
C24H35Cl2N3O4

>  <MolWeight> (244)
500.4584

>  <Cat> (244)
S1425

>  <Name> (244)
Ranolazine dihydrochloride

>  <Synonyms> (244)
RS 43285-193, RS-43285, Ranexa, renolazine 

>  <Target> (244)
Calcium Channel

>  <Form> (244)
Dihydrochloride

>  <CAS> (244)
95635-56-6

>  <URL> (244)
http://www.selleckchem.com/products/Ranolazine-dihydrochloride.html

$$$$
Repaglinide.cdx
csChFnd80/03291913072D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0907    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2549    8.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9026    8.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5402    6.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5302    5.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 17 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (245)
245

>  <Formula> (245)
C27H36N2O4

>  <MolWeight> (245)
452.58574

>  <Cat> (245)
S1426

>  <Name> (245)
Repaglinide

>  <Synonyms> (245)
Prandin, GlucoNorm, NovoNorm

>  <Target> (245)
Potassium Channel

>  <Form> (245)
Free Base

>  <CAS> (245)
135062-02-1

>  <URL> (245)
http://www.selleckchem.com/products/Repaglinide.html

$$$$
Rolipram.cdx
csChFnd80/03291913072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.7761    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17  9  1  0  0  0  0
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M  END
>  <Mol_ID> (246)
246

>  <Formula> (246)
C16H21NO3

>  <MolWeight> (246)
275.34284

>  <Cat> (246)
S1430

>  <Name> (246)
Rolipram

>  <Synonyms> (246)
N/A

>  <Target> (246)
PDE

>  <Form> (246)
Free Base

>  <CAS> (246)
61413-54-5

>  <URL> (246)
http://www.selleckchem.com/products/Rolipram.html

$$$$
A 922500.cdx
csChFnd80/03291913072D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 29 25  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (247)
247

>  <Formula> (247)
C26H24N2O4

>  <MolWeight> (247)
428.47976

>  <Cat> (247)
S2674

>  <Name> (247)
A 922500

>  <Synonyms> (247)
N/A

>  <Target> (247)
Diacylglycerol Acyltransferase 1

>  <Form> (247)
Free Base

>  <CAS> (247)
959122-11-3

>  <URL> (247)
http://www.selleckchem.com/products/a-922500.html

$$$$

csChFnd80/03291913072D

 28 28  0  0  0  0  0  0  0  0999 V2000
    7.6498   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  2  0  0  0  0
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 17 20  1  0  0  0  0
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 25 27  2  0  0  0  0
 22 28  2  0  0  0  0
M  END
>  <Mol_ID> (248)
248

>  <Formula> (248)
C18H27N3O6S

>  <MolWeight> (248)
413.48848

>  <Cat> (248)
S1432

>  <Name> (248)
Sumatriptan succinate

>  <Synonyms> (248)
Imigran, mitrex, Imitrex, Suminat, Sumitrex

>  <Target> (248)
5-HT Receptor

>  <Form> (248)
Succinate

>  <CAS> (248)
103628-48-4

>  <URL> (248)
http://www.selleckchem.com/products/Sumatriptan-succinate.html

$$$$
Tianeptine sodium salt.cdx
csChFnd80/03291913072D

 30 31  0  0  0  0  0  0  0  0999 V2000
    7.8404   10.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8404    9.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2998    8.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9073   10.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  4  8  2  0  0  0  0
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 10 11  1  0  0  0  0
 11  5  2  0  0  0  0
  7 12  1  0  0  0  0
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  6 14  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  2  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 10 30  1  0  0  0  0
M  END
>  <Mol_ID> (249)
249

>  <Formula> (249)
C21H24ClN2NaO4S

>  <MolWeight> (249)
458.93403

>  <Cat> (249)
S1436

>  <Name> (249)
Tianeptine sodium

>  <Synonyms> (249)
Stablon, Coaxil, Tatinol

>  <Target> (249)
5-HT Receptor

>  <Form> (249)
Sodium Salt

>  <CAS> (249)
30123-17-2

>  <URL> (249)
http://www.selleckchem.com/products/Tianeptine-sodium-salt.html

$$$$
Topiramate.cdx
csChFnd80/03291913072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7240    3.0357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4240    1.8233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  4 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
  1 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (250)
250

>  <Formula> (250)
C12H21NO8S

>  <MolWeight> (250)
339.36204

>  <Cat> (250)
S1438

>  <Name> (250)
Topiramate

>  <Synonyms> (250)
Topamax

>  <Target> (250)
Carbonic Anhydrase

>  <Form> (250)
Free Base

>  <CAS> (250)
97240-79-4

>  <URL> (250)
http://www.selleckchem.com/products/Topiramate.html

$$$$
Tranilast.cdx
csChFnd80/03291913072D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    3.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    3.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073    6.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4073    6.0706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    7.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1073    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5122    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2146    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5122    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2122    6.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6122    6.0706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5122    7.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (251)
251

>  <Formula> (251)
C18H17NO5

>  <MolWeight> (251)
327.33128

>  <Cat> (251)
S1439

>  <Name> (251)
Tranilast (SB 252218)

>  <Synonyms> (251)
Rizaben, MK 341, Tranpro

>  <Target> (251)
Immunology & Inflammation related

>  <Form> (251)
Free Base

>  <CAS> (251)
53902-12-8
53902-12-8

>  <URL> (251)
http://www.selleckchem.com/products/Tranilast.html

$$$$
Voriconazole.cdx
csChFnd80/03291913072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    4.8413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9879    4.8413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    6.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    7.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    7.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    8.7735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    9.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    8.5367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  1  6  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (252)
252

>  <Formula> (252)
C16H14F3N5O

>  <MolWeight> (252)
349.3104696

>  <Cat> (252)
S1442

>  <Name> (252)
Voriconazole

>  <Synonyms> (252)
Vfend

>  <Target> (252)
P450

>  <Form> (252)
Free Base

>  <CAS> (252)
137234-62-9

>  <URL> (252)
http://www.selleckchem.com/products/Voriconazole.html

$$$$
Zileuton.cdx
csChFnd80/03291913072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6720    2.6082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (253)
253

>  <Formula> (253)
C11H12N2O2S

>  <MolWeight> (253)
236.29018

>  <Cat> (253)
S1443

>  <Name> (253)
Zileuton

>  <Synonyms> (253)
ZYFLO

>  <Target> (253)
Lipoxygenase

>  <Form> (253)
Free Base

>  <CAS> (253)
111406-87-2

>  <URL> (253)
http://www.selleckchem.com/products/Zileuton.html

$$$$
Ziprasidone hydrochloride.cdx
csChFnd80/03291913072D

 29 32  0  0  0  0  0  0  0  0999 V2000
   13.3575    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1575    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4575    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0575    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8901    3.7563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7575    4.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6248    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2934    4.1890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0023    5.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    5.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6304    5.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9215    3.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2530    3.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2989    5.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3090    4.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9567    4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943    6.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    6.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521    5.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    4.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667    3.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540    5.6572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    3.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5843    7.2015    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 19 27  1  0  0  0  0
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (254)
254

>  <Formula> (254)
C21H22Cl2N4OS

>  <MolWeight> (254)
449.39658

>  <Cat> (254)
S1444

>  <Name> (254)
Ziprasidone hydrochloride

>  <Synonyms> (254)
Geodon, Zeldox

>  <Target> (254)
5-HT Receptor,Dopamine Receptor

>  <Form> (254)
Hydrochloride

>  <CAS> (254)
122883-93-6

>  <URL> (254)
http://www.selleckchem.com/products/Ziprasidone-hydrochloride.html

$$$$
Zonisamide.cdx
csChFnd80/03291913072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.7698    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4698    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5698    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698    2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4698    2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541    3.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    1.3523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744    2.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (255)
255

>  <Formula> (255)
C8H8N2O3S

>  <MolWeight> (255)
212.22572

>  <Cat> (255)
S1445

>  <Name> (255)
Zonisamide

>  <Synonyms> (255)
Zonegran

>  <Target> (255)
Sodium Channel

>  <Form> (255)
Free Base

>  <CAS> (255)
68291-97-4

>  <URL> (255)
http://www.selleckchem.com/products/Zonisamide.html

$$$$
Aurora A Inhibitor I.cdx
csChFnd80/03291913072D

 42 46  0  0  0  0  0  0  0  0999 V2000
   10.8867    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    6.2903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 23 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 34  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (256)
256

>  <Formula> (256)
C31H31ClFN7O2

>  <MolWeight> (256)
588.0749432

>  <Cat> (256)
S1451

>  <Name> (256)
Aurora A Inhibitor I

>  <Synonyms> (256)
N/A

>  <Target> (256)
Aurora Kinase

>  <Form> (256)
Free Base

>  <CAS> (256)
1158838-45-9

>  <URL> (256)
http://www.selleckchem.com/products/Aurora-A-Inhibitor-I.html

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/03291913072D

 37 40  0  0  0  0  0  0  0  0999 V2000
    6.0538   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   14.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.6830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 27  1  0  0  0  0
 31 34  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (257)
257

>  <Formula> (257)
C30H33ClN4O2

>  <MolWeight> (257)
517.06162

>  <Cat> (257)
S1452

>  <Name> (257)
Ispinesib (SB-715992)

>  <Synonyms> (257)
N/A 

>  <Target> (257)
Kinesin

>  <Form> (257)
Free Base

>  <CAS> (257)
336113-53-2

>  <URL> (257)
http://www.selleckchem.com/products/Ispinesib-mesilate(SB-715992).html

$$$$
Tipifarnib.cdx
csChFnd80/03291913072D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.2115    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2157    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    7.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.9713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6322    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4819    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6902    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368    4.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    1.3951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 10  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 18  1  0  0  0  0
 21 25  1  0  0  0  0
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 25 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 25  1  0  0  0  0
 15 33  1  0  0  0  0
 29 34  1  0  0  0  0
M  END
>  <Mol_ID> (258)
258

>  <Formula> (258)
C27H22Cl2N4O

>  <MolWeight> (258)
489.39578

>  <Cat> (258)
S1453

>  <Name> (258)
Tipifarnib (Zarnestra)

>  <Synonyms> (258)
R115777

>  <Target> (258)
Farnesyltransferase, Ras

>  <Form> (258)
Free Base

>  <CAS> (258)
192185-72-1

>  <URL> (258)
http://www.selleckchem.com/products/Tipifarnib(R115777).html

$$$$
PHA-6806320.cdx
csChFnd80/03291913072D

 37 41  0  0  0  0  0  0  0  0999 V2000
    5.5914   10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1297   11.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957   10.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297    9.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297    9.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7784   10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4763   11.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8720    9.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8328    2.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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153259-65-5

>  <URL> (260)
http://www.selleckchem.com/products/Cilomilast(SB-207499).html

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186497-07-4

>  <URL> (261)
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M  END
>  <Mol_ID> (264)
264

>  <Formula> (264)
C19H16N2O5

>  <MolWeight> (264)
352.34074

>  <Cat> (264)
S1007

>  <Name> (264)
Roxadustat (FG-4592)

>  <Synonyms> (264)
N/A 

>  <Target> (264)
HIF

>  <Form> (264)
Free Base

>  <CAS> (264)
808118-40-3

>  <URL> (264)
http://www.selleckchem.com/products/fg-4592.html

$$$$
Calcitriol .cdx
csChFnd80/03291913072D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (265)
265

>  <Formula> (265)
C27H44O3

>  <MolWeight> (265)
416.63646

>  <Cat> (265)
S1466

>  <Name> (265)
Calcitriol (Rocaltrol)

>  <Synonyms> (265)
Calcijex, Silkis, Rocaltrol, Topitriol, Cholecalciferol 

>  <Target> (265)
Others

>  <Form> (265)
Free Base

>  <CAS> (265)
32222-06-3

>  <URL> (265)
http://www.selleckchem.com/products/Calcitriol-(Rocaltrol).html

$$$$
Doxercalciferol.cdx
csChFnd80/03291913072D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (266)
266

>  <Formula> (266)
C28H44O2

>  <MolWeight> (266)
412.64776

>  <Cat> (266)
S1467

>  <Name> (266)
Doxercalciferol (Hectorol)

>  <Synonyms> (266)
Hectorol

>  <Target> (266)
Vitamin

>  <Form> (266)
Free Base

>  <CAS> (266)
54573-75-0

>  <URL> (266)
http://www.selleckchem.com/products/Doxercalciferol(Hectorol).html

$$$$
Alfacalcidol.cdx
csChFnd80/03291913072D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (267)
267

>  <Formula> (267)
C27H44O2

>  <MolWeight> (267)
400.63706

>  <Cat> (267)
S1468

>  <Name> (267)
Alfacalcidol

>  <Synonyms> (267)
Alpha D3, Etalpha

>  <Target> (267)
Vitamin

>  <Form> (267)
Free Base

>  <CAS> (267)
41294-56-8

>  <URL> (267)
http://www.selleckchem.com/products/Alfacalcidol.html

$$$$
Moxifloxacin hydrochloride.cdx
csChFnd80/03291913072D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (268)
268

>  <Formula> (268)
C21H25ClFN3O4

>  <MolWeight> (268)
437.8923032

>  <Cat> (268)
S1465

>  <Name> (268)
Moxifloxacin hydrochloride

>  <Synonyms> (268)
Avelox, Avalox

>  <Target> (268)
Topoisomerase

>  <Form> (268)
Hydrochloride

>  <CAS> (268)
186826-86-8

>  <URL> (268)
http://www.selleckchem.com/products/Moxifloxacin.html

$$$$
Cyclamic acid.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (269)
269

>  <Formula> (269)
C6H13NO3S

>  <MolWeight> (269)
179.23732

>  <Cat> (269)
S4015

>  <Name> (269)
Cyclamic acid

>  <Synonyms> (269)
N/A

>  <Target> (269)
Others

>  <Form> (269)
Free Base

>  <CAS> (269)
100-88-9

>  <URL> (269)
http://www.selleckchem.com/products/cyclamic-acid.html

$$$$
TSU-68 (SU6668).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (270)
270

>  <Formula> (270)
C18H18N2O3

>  <MolWeight> (270)
310.34712

>  <Cat> (270)
S1470

>  <Name> (270)
Orantinib (TSU-68, SU6668)

>  <Synonyms> (270)
NSC 702827

>  <Target> (270)
VEGFR, PDGFR , FGFR 

>  <Form> (270)
Free Base

>  <CAS> (270)
252916-29-3

>  <URL> (270)
http://www.selleckchem.com/products/TSU-68(SU6668).html

$$$$
FCE28073.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (271)
271

>  <Formula> (271)
C18H23FN2O5S

>  <MolWeight> (271)
398.4490232

>  <Cat> (271)
S1472

>  <Name> (271)
Safinamide Mesylate (FCE28073)

>  <Synonyms> (271)
FCE-28073(R-isomer), PNU-151774E, NW-1015 

>  <Target> (271)
MAO

>  <Form> (271)
Mesylate

>  <CAS> (271)
202825-46-5

>  <URL> (271)
http://www.selleckchem.com/products/Safinamide-mesilate.html

$$$$
GSK429286A.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (272)
272

>  <Formula> (272)
C21H16F4N4O2

>  <MolWeight> (272)
432.3709528

>  <Cat> (272)
S1474

>  <Name> (272)
GSK429286A

>  <Synonyms> (272)
N/A

>  <Target> (272)
ROCK 

>  <Form> (272)
Free Base

>  <CAS> (272)
864082-47-3

>  <URL> (272)
http://www.selleckchem.com/products/GSK429286A.html

$$$$
AS-703026.cdx
csChFnd80/03291913072D

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TGF-beta/Smad

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356559-20-1

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HCV Protease

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>  <Mol_ID> (277)
277

>  <Formula> (277)
C40H50N8O6

>  <MolWeight> (277)
738.875

>  <Cat> (277)
S1482

>  <Name> (277)
Daclatasvir (BMS-790052)

>  <Synonyms> (277)
N/A

>  <Target> (277)
HCV Protease

>  <Form> (277)
Free Base

>  <CAS> (277)
1009119-64-5

>  <URL> (277)
http://www.selleckchem.com/products/BMS-790052.html

$$$$
Iloperidone.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (278)
278

>  <Formula> (278)
C24H27FN2O4

>  <MolWeight> (278)
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>  <Cat> (278)
S1483

>  <Name> (278)
Iloperidone (Fanapt)

>  <Synonyms> (278)
Fanapta, Zomaril 

>  <Target> (278)
5-HT Receptor

>  <Form> (278)
Free Base

>  <CAS> (278)
133454-47-4

>  <URL> (278)
http://www.selleckchem.com/products/Iloperidone(Fanapt).html

$$$$
MC-1568.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (279)
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>  <Formula> (279)
C17H15FN2O3

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MC1568

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N/A

>  <Target> (279)
HDAC 

>  <Form> (279)
Free Base

>  <CAS> (279)
852475-26-4

>  <URL> (279)
http://www.selleckchem.com/products/MC1568.html

$$$$
HMN-214.cdx
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>  <Mol_ID> (280)
280

>  <Formula> (280)
C22H20N2O5S

>  <MolWeight> (280)
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>  <Cat> (280)
S1485

>  <Name> (280)
HMN-214

>  <Synonyms> (280)
N/A

>  <Target> (280)
PLK 

>  <Form> (280)
Free Base

>  <CAS> (280)
173529-46-9 

>  <URL> (280)
http://www.selleckchem.com/products/HMN-214.html

$$$$
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csChFnd80/03291913072D

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 11 12  1  0  0  0  0
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 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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M  END
>  <Mol_ID> (281)
281

>  <Formula> (281)
C27H32N6

>  <MolWeight> (281)
440.58318

>  <Cat> (281)
S1486

>  <Name> (281)
AEE788 (NVP-AEE788)

>  <Synonyms> (281)
N/A 

>  <Target> (281)
EGFR, Flt, VEGFR, HER2

>  <Form> (281)
Free Base

>  <CAS> (281)
497839-62-0

>  <URL> (281)
http://www.selleckchem.com/products/AEE788.html

$$$$
PHA-793887.cdx
csChFnd80/03291913072D

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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  5  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 17 12  1  0  0  0  0
 11 18  2  0  0  0  0
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 24 25  1  0  0  0  0
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M  END
>  <Mol_ID> (282)
282

>  <Formula> (282)
C19H31N5O2

>  <MolWeight> (282)
361.48174

>  <Cat> (282)
S1487

>  <Name> (282)
PHA-793887

>  <Synonyms> (282)
N/A

>  <Target> (282)
CDK

>  <Form> (282)
Free Base

>  <CAS> (282)
718630-59-2

>  <URL> (282)
http://www.selleckchem.com/products/PHA-793887.html

$$$$
Naratriptan Hydrochloride.cdx
csChFnd80/03291913072D

 24 25  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (283)
283

>  <Formula> (283)
C17H26ClN3O2S

>  <MolWeight> (283)
371.92524

>  <Cat> (283)
S1488 

>  <Name> (283)
Naratriptan HCl

>  <Synonyms> (283)
Amerge, Naramig

>  <Target> (283)
5-HT Receptor

>  <Form> (283)
Hydrochloride

>  <CAS> (283)
143388-64-1

>  <URL> (283)
http://www.selleckchem.com/products/Naratriptan(Amerge).html

$$$$

csChFnd80/03291913072D

 24 25  0  0  0  0  0  0  0  0999 V2000
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   10.6184   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (284)
284

>  <Formula> (284)
C14H16ClN3O4S2

>  <MolWeight> (284)
389.87754

>  <Cat> (284)
S1489

>  <Name> (284)
PIK-93

>  <Synonyms> (284)
N/A

>  <Target> (284)
PI3K, VEGFR

>  <Form> (284)
Free Base

>  <CAS> (284)
593960-11-3

>  <URL> (284)
http://www.selleckchem.com/products/PIK-93.html

$$$$
AP24534.cdx
csChFnd80/03291913072D

 39 43  0  0  0  0  0  0  0  0999 V2000
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   14.0639    1.7620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6066    3.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5425    4.4399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9113    4.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8505    5.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4209    6.5164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0522    6.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1130    5.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3569    7.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (285)
285

>  <Formula> (285)
C29H27F3N6O

>  <MolWeight> (285)
532.5594896

>  <Cat> (285)
S1490

>  <Name> (285)
Ponatinib (AP24534)

>  <Synonyms> (285)
N/A 

>  <Target> (285)
Bcr-Abl, VEGFR, FGFR, PDGFR, Flt

>  <Form> (285)
Free Base

>  <CAS> (285)
943319-70-8

>  <URL> (285)
http://www.selleckchem.com/products/AP24534.html

$$$$
CELESTONE (betamethasone).cdx
csChFnd80/03291913072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9642    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9777    6.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3118    6.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301    6.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    4.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  5 19  1  1  0  0  0
 11 20  1  6  0  0  0
 10 21  1  1  0  0  0
 12 22  1  6  0  0  0
 17 23  1  1  0  0  0
 15 24  1  1  0  0  0
 13 25  1  1  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (286)
286

>  <Formula> (286)
C22H29FO5

>  <MolWeight> (286)
392.4610632

>  <Cat> (286)
S1500

>  <Name> (286)
Betamethasone (Celestone)

>  <Synonyms> (286)
Celestone, Betadexamethasone, Flubenisolone, Sch-4831, NCS-39470 

>  <Target> (286)
Glucocorticoid Receptor

>  <Form> (286)
Free Base

>  <CAS> (286)
378-44-9

>  <URL> (286)
http://www.selleckchem.com/products/Betamethasone-(Celestone).html

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/03291913072D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2535    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4617    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6699    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6699    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12  5  1  0  0  0  0
  7 13  2  0  0  0  0
  3 14  1  0  0  0  0
  6 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (287)
287

>  <Formula> (287)
C23H31NO7

>  <MolWeight> (287)
433.49474

>  <Cat> (287)
S1501

>  <Name> (287)
Mycophenolate mofetil (CellCept)

>  <Synonyms> (287)
CellCept, RS 61443, TM-MMF

>  <Target> (287)
Dehydrogenase

>  <Form> (287)
Free Base

>  <CAS> (287)
128794-94-5

>  <URL> (287)
http://www.selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

$$$$
NEOTHYLLINE (dyphylline).cdx
csChFnd80/03291913072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    5.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    5.1402    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7622    6.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1573    6.3484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    3.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (288)
288

>  <Formula> (288)
C10H14N4O4

>  <MolWeight> (288)
254.24256

>  <Cat> (288)
S1504

>  <Name> (288)
Dyphylline (Dilor)

>  <Synonyms> (288)
Neothylline, Lufyllin, diprophylline

>  <Target> (288)
PDE

>  <Form> (288)
Free Base

>  <CAS> (288)
479-18-5

>  <URL> (288)
http://www.selleckchem.com/products/Dyphylline(Dilor).html

$$$$
AZACTAM (aztreonam).cdx
csChFnd80/03291913072D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.5792    3.3765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5792    1.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    1.9765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    3.3765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5927    4.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657    4.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927    0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657    0.9900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9557    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9523    1.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    5.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.7794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    6.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854    5.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6806    5.5733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854    7.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    5.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    4.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7428    5.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6854    7.9877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9854   10.1420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4449    9.7503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  1  5  1  1  0  0  0
  4  6  1  6  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  5  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 17  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (289)
289

>  <Formula> (289)
C13H17N5O8S2

>  <MolWeight> (289)
435.43278

>  <Cat> (289)
S1505

>  <Name> (289)
Aztreonam (Azactam, Cayston)

>  <Synonyms> (289)
Monobactam, SQ 26776, Squibb 26776 

>  <Target> (289)
Antifection

>  <Form> (289)
Free Base

>  <CAS> (289)
78110-38-0

>  <URL> (289)
http://www.selleckchem.com/products/Aztreonam(Azactam).html

$$$$
CIALIS (tadalafil).cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (290)
290

>  <Formula> (290)
C22H19N3O4

>  <MolWeight> (290)
389.40396

>  <Cat> (290)
S1512

>  <Name> (290)
Tadalafil (Cialis)

>  <Synonyms> (290)
IC 351

>  <Target> (290)
PDE

>  <Form> (290)
Free Base

>  <CAS> (290)
171596-29-5

>  <URL> (290)
http://www.selleckchem.com/products/Tadalafil(Cialis).html

$$$$
NEORAL (cyclosporine).cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (291)
291

>  <Formula> (291)
C62H111N11O12

>  <MolWeight> (291)
1202.61124

>  <Cat> (291)
S1514

>  <Name> (291)
Cyclosporine (Neoral)

>  <Synonyms> (291)
Sandimmune, Gengraf, Restasis, Atopica, Sangcya 

>  <Target> (291)
phosphatase

>  <Form> (291)
Free Base

>  <CAS> (291)
79217-60-0

>  <URL> (291)
http://www.selleckchem.com/products/Cyclosporine.html

$$$$
SB 939.cdx
csChFnd80/03291913072D

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Flt

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Free Base

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950769-58-1

>  <URL> (296)
http://www.selleckchem.com/products/AC-220.html

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C10H8N2O2S2Zn

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Zinc Pyrithione

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N/A

>  <Target> (297)
Proton Pump

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Free Base

>  <CAS> (297)
13463-41-7

>  <URL> (297)
http://www.selleckchem.com/products/zinc-pyrithione.html

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>  <Target> (298)
PARP

>  <Form> (298)
Free Base

>  <CAS> (298)
934162-61-5

>  <URL> (298)
http://www.selleckchem.com/products/A-966492.html

$$$$
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>  <Target> (299)
Aurora Kinase

>  <Form> (299)
Free Base

>  <CAS> (299)
422513-13-1

>  <URL> (299)
http://www.selleckchem.com/products/Hesperadin.html

$$$$
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M  END
>  <Mol_ID> (300)
300

>  <Formula> (300)
C26H26N4O2

>  <MolWeight> (300)
426.51024

>  <Cat> (300)
S1530

>  <Name> (300)
BIX 02188

>  <Synonyms> (300)
N/A

>  <Target> (300)
MEK 

>  <Form> (300)
Free Base

>  <CAS> (300)
1094614-84-2

>  <URL> (300)
http://www.selleckchem.com/products/BIX-02188.html

$$$$
BIX02189.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (301)
301

>  <Formula> (301)
C27H28N4O2

>  <MolWeight> (301)
440.53682

>  <Cat> (301)
S1531

>  <Name> (301)
BIX 02189

>  <Synonyms> (301)
N/A

>  <Target> (301)
MEK 

>  <Form> (301)
Free Base

>  <CAS> (301)
1094614-85-3

>  <URL> (301)
http://www.selleckchem.com/products/BIX-02189.html

$$$$
Milnacipran hydrochloride.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (302)
302

>  <Formula> (302)
C15H23ClN2O

>  <MolWeight> (302)
282.80892

>  <Cat> (302)
S3140

>  <Name> (302)
Milnacipran HCl

>  <Synonyms> (302)
N/A

>  <Target> (302)
5-HT Receptor

>  <Form> (302)
HCl

>  <CAS> (302)
101152-94-7

>  <URL> (302)
http://www.selleckchem.com/products/milnacipran-hydrochloride.html

$$$$
Darifenacin hydrobromide.cdx
csChFnd80/03291913072D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (303)
303

>  <Formula> (303)
C28H31BrN2O2

>  <MolWeight> (303)
507.46194

>  <Cat> (303)
S3144

>  <Name> (303)
Darifenacin HBr

>  <Synonyms> (303)
N/A 

>  <Target> (303)
AChR

>  <Form> (303)
HBr

>  <CAS> (303)
133099-07-7

>  <URL> (303)
http://www.selleckchem.com/products/darifenacin-hydrobromide.html

$$$$
2-Thiouracil.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (304)
304

>  <Formula> (304)
C4H4N2OS

>  <MolWeight> (304)
128.15236

>  <Cat> (304)
S3100

>  <Name> (304)
2-Thiouracil

>  <Synonyms> (304)
N/A 

>  <Target> (304)
Others

>  <Form> (304)
Free Base

>  <CAS> (304)
141-90-2

>  <URL> (304)
http://www.selleckchem.com/products/2-thiouracil.html

$$$$
AZD7762.cdx
csChFnd80/03291913072D

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Chk

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860352-01-8

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http://www.selleckchem.com/products/AZD7762.html

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DMXAA.cdx
csChFnd80/03291913072D

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VDA

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117570-53-3

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http://www.selleckchem.com/products/DMXAA(ASA404).html

$$$$
Febuxostat.cdx
csChFnd80/03291913072D

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307

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C16H16N2O3S

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316.37484

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S1547

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Febuxostat (Uloric)

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Adenuric

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Others

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Free Base

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144060-53-7

>  <URL> (307)
http://www.selleckchem.com/products/Febuxostat(Uloric).html

$$$$
Dapagliflozin (BMS-512148).cdx
csChFnd80/03291913072D

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308

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Dapagliflozin

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SGLT 

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461432-26-8

>  <URL> (308)
http://www.selleckchem.com/products/Dapagliflozin.html

$$$$
Pimobendan.cdx
csChFnd80/03291913072D

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PDE

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74150-27-9

>  <URL> (309)
http://www.selleckchem.com/products/Pimobendan(Vetmedin).html

$$$$
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csChFnd80/03291913072D

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M  END
>  <Mol_ID> (310)
310

>  <Formula> (310)
C47H73NO17

>  <MolWeight> (310)
924.07902

>  <Cat> (310)
S1636

>  <Name> (310)
Amphotericin B

>  <Synonyms> (310)
N/A

>  <Target> (310)
Antifection

>  <Form> (310)
Free Base

>  <CAS> (310)
1397-89-3

>  <URL> (310)
http://www.selleckchem.com/products/Amphotericin-B(Abelcet).

$$$$
Azelastine hydrochloride.cdx
csChFnd80/03291913072D

 28 30  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (311)
311

>  <Formula> (311)
C22H25Cl2N3O

>  <MolWeight> (311)
418.3594

>  <Cat> (311)
S2552 

>  <Name> (311)
Azelastine hydrochloride (Astelin)

>  <Synonyms> (311)
Allergodil, Rhinolast, Astelin, Optilas, Optivar 

>  <Target> (311)
Histamine Receptor

>  <Form> (311)
Hydrochloride

>  <CAS> (311)
79307-93-0

>  <URL> (311)
http://www.selleckchem.com/products/Azelastine-hydrochloride-Astelin.html

$$$$
Clarithromycin.cdx
csChFnd80/03291913072D

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Crixan, Klaricid, Klabax, Claripen, Clarem, Claridar, Fromilid, Clacid, Clacee, Vikrol, Infex, Clari 

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81103-11-9

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mTOR

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1009298-09-2

>  <URL> (313)
http://www.selleckchem.com/products/AZD8055.html

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Sirtuin

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49843-98-3

>  <URL> (314)
http://www.selleckchem.com/products/EX-527.html

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N/A 

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Akt, PDK-1

>  <Form> (315)
Free Base

>  <CAS> (315)
1191951-57-1

>  <URL> (315)
http://www.selleckchem.com/products/PHT-427.html

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Akt, S6 kinase

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Free Base

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857531-00-1

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http://www.selleckchem.com/products/AT7867.html

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318

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C25H19ClF2N4O4

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BMS 777607

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c-Met

>  <Form> (318)
Free Base

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1025720-94-8

>  <URL> (318)
http://www.selleckchem.com/products/BMS-777607.html

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S1565

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VX-809 (Lumacaftor)

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VRT 826809

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CFTR

>  <Form> (319)
Free Base

>  <CAS> (319)
936727-05-8

>  <URL> (319)
http://www.selleckchem.com/products/VX-809.html

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320

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CC-4047

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TNF-alpha, COX

>  <Form> (320)
Free Base

>  <CAS> (320)
19171-19-8

>  <URL> (320)
http://www.selleckchem.com/products/Pomalidomide(CC-4047).html

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M  END
>  <Mol_ID> (321)
321

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C16H13BrF3IN2O4

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S1568

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PD318088

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N/A

>  <Target> (321)
MEK 

>  <Form> (321)
Free Base

>  <CAS> (321)
391210-00-7 

>  <URL> (321)
http://www.selleckchem.com/products/PD318088.html

$$$$
AVAGE (tazarotene).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (322)
322

>  <Formula> (322)
C21H21NO2S

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351.46194

>  <Cat> (322)
S1569

>  <Name> (322)
Tazarotene (Avage)

>  <Synonyms> (322)
Tazorac, Avage, Zora

>  <Target> (322)
Retinoid Receptor

>  <Form> (322)
Free Base

>  <CAS> (322)
118292-40-3

>  <URL> (322)
http://www.selleckchem.com/products/Tazarotene(Avage).html

$$$$
KU-60019.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (323)
323

>  <Formula> (323)
C30H33N3O5S

>  <MolWeight> (323)
547.66512

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S1570

>  <Name> (323)
KU-60019

>  <Synonyms> (323)
N/A

>  <Target> (323)
ATM 

>  <Form> (323)
Free Base

>  <CAS> (323)
925701-49-1

>  <URL> (323)
http://www.selleckchem.com/products/KU-60019.html

$$$$
BS-181.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (324)
324

>  <Formula> (324)
C22H33ClN6

>  <MolWeight> (324)
416.99062

>  <Cat> (324)
S1572

>  <Name> (324)
BS-181 HCl

>  <Synonyms> (324)
N/A

>  <Target> (324)
CDK 

>  <Form> (324)
Hydrochloride

>  <CAS> (324)
1397219-81-6

>  <URL> (324)
http://www.selleckchem.com/products/BS-181.html

$$$$
Fasudil HCl.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (325)
325

>  <Formula> (325)
C14H18ClN3O2S

>  <MolWeight> (325)
327.82962

>  <Cat> (325)
S1573

>  <Name> (325)
Fasudil HCl (HA-1077)

>  <Synonyms> (325)
AT-877 

>  <Target> (325)
ROCK

>  <Form> (325)
Hydrochloride

>  <CAS> (325)
105628-07-7

>  <URL> (325)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/03291913072D

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 38 14  1  0  0  0  0
 31 39  1  0  0  0  0
M  END
>  <Mol_ID> (326)
326

>  <Formula> (326)
C31H37N5O3

>  <MolWeight> (326)
527.65718

>  <Cat> (326)
S1574

>  <Name> (326)
BIRB 796 (Doramapimod)

>  <Synonyms> (326)
N/A

>  <Target> (326)
p38 MAPK

>  <Form> (326)
Free Base

>  <CAS> (326)
285983-48-4

>  <URL> (326)
http://www.selleckchem.com/products/BIRB-796-(Doramapimod).html

$$$$
Tie 2k inase inhibitor.cdx
csChFnd80/03291913072D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  0  0  0  0
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M  END
>  <Mol_ID> (327)
327

>  <Formula> (327)
C26H21N3O2S

>  <MolWeight> (327)
439.52884

>  <Cat> (327)
S1577

>  <Name> (327)
Tie2 kinase inhibitor

>  <Synonyms> (327)
N/A

>  <Target> (327)
Tie-2

>  <Form> (327)
Free Base

>  <CAS> (327)
948557-43-5

>  <URL> (327)
http://www.selleckchem.com/products/Tie2-kinase-inhibitor.html

$$$$
Candesartan.cdx
csChFnd80/03291913072D

 33 37  0  0  0  0  0  0  0  0999 V2000
    6.4384    4.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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M  END
>  <Mol_ID> (328)
328

>  <Formula> (328)
C24H20N6O3

>  <MolWeight> (328)
440.454

>  <Cat> (328)
S1578

>  <Name> (328)
Candesartan (Atacand)

>  <Synonyms> (328)
Atacand, Blopress, Amias, Ratacand

>  <Target> (328)
RAAS

>  <Form> (328)
Free Base

>  <CAS> (328)
139481-59-7

>  <URL> (328)
http://www.selleckchem.com/products/Candesartan(Atacand).html

$$$$
Altrenogest.cdx
csChFnd80/03291913072D

 25 28  0  0  0  0  0  0  0  0999 V2000
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 10  5  2  0  0  0  0
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M  END
>  <Mol_ID> (329)
329

>  <Formula> (329)
C21H26O2

>  <MolWeight> (329)
310.42994

>  <Cat> (329)
S3167

>  <Name> (329)
Altrenogest

>  <Synonyms> (329)
N/A 

>  <Target> (329)
Estrogen/progestogen Receptor

>  <Form> (329)
Free Base

>  <CAS> (329)
850-52-2

>  <URL> (329)
http://www.selleckchem.com/products/altrenogest.html

$$$$
Apixaban.cdx
csChFnd80/03291913072D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (330)
330

>  <Formula> (330)
C25H25N5O4

>  <MolWeight> (330)
459.4971

>  <Cat> (330)
S1593

>  <Name> (330)
Apixaban

>  <Synonyms> (330)
N/A

>  <Target> (330)
Factor Xa 

>  <Form> (330)
Free Base

>  <CAS> (330)
503612-47-3

>  <URL> (330)
http://www.selleckchem.com/products/Apixaban(BMS-562247-01).html

$$$$
Semagacestat.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (331)
331

>  <Formula> (331)
C19H27N3O4

>  <MolWeight> (331)
361.43538

>  <Cat> (331)
S1594

>  <Name> (331)
Semagacestat (LY450139)

>  <Synonyms> (331)
LY-450139, LY450139

>  <Target> (331)
Gamma-secretase

>  <Form> (331)
Free Base

>  <CAS> (331)
425386-60-3

>  <URL> (331)
http://www.selleckchem.com/products/Semagacestat(LY450139).html

$$$$
Reserpine.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (332)
332

>  <Formula> (332)
C33H40N2O9

>  <MolWeight> (332)
608.6787

>  <Cat> (332)
S1601

>  <Name> (332)
Reserpine

>  <Synonyms> (332)
N/A

>  <Target> (332)
Others

>  <Form> (332)
Free Base

>  <CAS> (332)
50-55-5

>  <URL> (332)
http://www.selleckchem.com/products/Reserpine.html

$$$$

csChFnd80/03291913072D

 38 41  0  0  0  0  0  0  0  0999 V2000
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   15.7440   -9.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926   -8.3950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -8.3950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  9 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 17 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 17  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (333)
333

>  <Formula> (333)
C27H30Cl2F2N6O

>  <MolWeight> (333)
563.4695064

>  <Cat> (333)
S2686 

>  <Name> (333)
NVP-BSK805 2HCl

>  <Synonyms> (333)
N/A

>  <Target> (333)
JAK

>  <Form> (333)
HCl

>  <CAS> (333)
1092499-93-8 (free base)

>  <URL> (333)
http://www.selleckchem.com/products/nvp-bsk805.html

$$$$
Furosemide.cdx
csChFnd80/03291913072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0240    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    9.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413   11.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413   11.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7087    9.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  2  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21  9  1  0  0  0  0
M  END
>  <Mol_ID> (334)
334

>  <Formula> (334)
C12H11ClN2O5S

>  <MolWeight> (334)
330.74414

>  <Cat> (334)
S1603

>  <Name> (334)
Furosemide (Lasix)

>  <Synonyms> (334)
Lasix, Frusemide

>  <Target> (334)
Sodium Channel

>  <Form> (334)
Free Base

>  <CAS> (334)
54-31-9

>  <URL> (334)
http://www.selleckchem.com/products/Furosemide(Lasix).html

$$$$
CEFDINIR (cefdinir).cdx
csChFnd80/03291913072D

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.8404    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8404    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2652    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2652    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    4.8927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4404    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4735    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6817    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2610    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8446    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538    1.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8404    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    6.2878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    4.7646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    3.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    2.5117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  8 14  2  0  0  0  0
  1 15  1  6  0  0  0
  7 16  1  6  0  0  0
  7 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 21  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (335)
335

>  <Formula> (335)
C14H13N5O5S2

>  <MolWeight> (335)
395.41352

>  <Cat> (335)
S1605

>  <Name> (335)
Cefdinir (Omnicef)

>  <Synonyms> (335)
FK-482, BMY-28488, PD 134393, CI-983 

>  <Target> (335)
Antifection

>  <Form> (335)
Free Base

>  <CAS> (335)
91832-40-5

>  <URL> (335)
http://www.selleckchem.com/products/Cefdinir(Omnicef).html

$$$$
LOTRIMIN (clotrimazole).cdx
csChFnd80/03291913072D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9753    3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653    4.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029    5.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507    6.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607    5.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    3.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622    5.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147    5.8059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248    4.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    3.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (336)
336

>  <Formula> (336)
C22H17ClN2

>  <MolWeight> (336)
344.83678

>  <Cat> (336)
S1606

>  <Name> (336)
Clotrimazole (Canesten)

>  <Synonyms> (336)
Lotrimin, Mycelex, Canesten

>  <Target> (336)
Antifection

>  <Form> (336)
Free Base

>  <CAS> (336)
23593-75-1

>  <URL> (336)
http://www.selleckchem.com/products/Clotrimazole(Canesten).html

$$$$
MAXALT (rizatriptan benzoate).cdx
csChFnd80/03291913072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.2471    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    3.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471    2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471    2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3471    3.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7165    3.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628    5.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5839    5.8061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7533    2.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0801    3.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1169    2.4084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4438    2.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8269    1.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9930    5.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9930    4.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054    3.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4179    4.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4179    5.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054    6.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054    2.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4137    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9972    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (337)
337

>  <Formula> (337)
C22H25N5O2

>  <MolWeight> (337)
391.4662

>  <Cat> (337)
S1607

>  <Name> (337)
Rizatriptan Benzoate (Maxalt)

>  <Synonyms> (337)
MK-462, Maxalt

>  <Target> (337)
NULL

>  <Form> (337)
Benzoate

>  <CAS> (337)
145202-66-0

>  <URL> (337)
http://www.selleckchem.com/products/Rizatriptan-Benzoate(Maxalt).html

$$$$
MESTINON (pyridostigmine bromide).cdx
csChFnd80/03291913072D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0664    4.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.7463    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4955    4.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (338)
338

>  <Formula> (338)
C9H13BrN2O2

>  <MolWeight> (338)
261.11572

>  <Cat> (338)
S1608

>  <Name> (338)
Pyridostigmine Bromide (Mestinon)

>  <Synonyms> (338)
N/A

>  <Target> (338)
AChR

>  <Form> (338)
Bromide

>  <CAS> (338)
101-26-8

>  <URL> (338)
http://www.selleckchem.com/products/Pyridostigmine-Bromide(Mestinon).html

$$$$
METHIMAZOLE (methimazole).cdx
csChFnd80/03291913072D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.8326    3.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    3.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    2.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.7869    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (339)
339

>  <Formula> (339)
C4H6N2S

>  <MolWeight> (339)
114.16884

>  <Cat> (339)
S1609

>  <Name> (339)
Methimazole (Tapazole, Northyx)

>  <Synonyms> (339)
Basolan, Metazolo, Thiamazole

>  <Target> (339)
Others

>  <Form> (339)
Free Base

>  <CAS> (339)
60-56-0

>  <URL> (339)
http://www.selleckchem.com/products/Methimazole(Tapazole).html

$$$$
METOLAZONE (metolazone).cdx
csChFnd80/03291913072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0580    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  7 16  2  0  0  0  0
  9 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (340)
340

>  <Formula> (340)
C16H16ClN3O3S

>  <MolWeight> (340)
365.83454

>  <Cat> (340)
S1610

>  <Name> (340)
Metolazone (Zaroxolyn)

>  <Synonyms> (340)
Mykrox, Zaroxolyn, Diulo

>  <Target> (340)
Others

>  <Form> (340)
Free Base

>  <CAS> (340)
17560-51-9

>  <URL> (340)
http://www.selleckchem.com/products/Metolazone(Zaroxolyn).html

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/03291913072D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8059    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2040    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5096    5.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8610    5.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 19  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  9 33  1  1  0  0  0
 11 34  1  6  0  0  0
M  END
>  <Mol_ID> (341)
341

>  <Formula> (341)
C29H35NO2

>  <MolWeight> (341)
429.5937

>  <Cat> (341)
S2606

>  <Name> (341)
Mifepristone (Mifeprex)

>  <Synonyms> (341)
RU-486, Mifegyne 

>  <Target> (341)
Estrogen/progestogen Receptor

>  <Form> (341)
Free Base

>  <CAS> (341)
84371-65-3

>  <URL> (341)
http://www.selleckchem.com/products/Mifepristone(Mifeprex).html

$$$$
RILUZOLE (riluzole).cdx
csChFnd80/03291913072D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.5495    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0908    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6033    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6908    0.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (342)
342

>  <Formula> (342)
C8H5F3N2OS

>  <MolWeight> (342)
234.1983096

>  <Cat> (342)
S1614

>  <Name> (342)
Riluzole (Rilutek)

>  <Synonyms> (342)
PK-26124, RP-54274, Rilutek

>  <Target> (342)
Sodium Channel

>  <Form> (342)
Free Base

>  <CAS> (342)
1744-22-5

>  <URL> (342)
http://www.selleckchem.com/products/Riluzole(Rilutek).html

$$$$
Artemether.cdx
csChFnd80/03291913072D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.4620    6.4729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4620    5.0729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6745    4.3729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8869    5.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745    7.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3675    7.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026    7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0026    4.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6745    8.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7923    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0268    4.0105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    6.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620    6.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    3.2101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446    2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620    7.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  6 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  3  1  0  0  0  0
  3 16  1  6  0  0  0
  9 17  1  0  0  0  0
  2 18  1  6  0  0  0
 17 18  1  0  0  0  0
  9 19  1  1  0  0  0
 11 20  1  1  0  0  0
 15 21  1  1  0  0  0
 14 22  1  1  0  0  0
 22 23  1  0  0  0  0
  1 24  1  6  0  0  0
M  END
>  <Mol_ID> (343)
343

>  <Formula> (343)
C16H26O5

>  <MolWeight> (343)
298.37464

>  <Cat> (343)
S2264

>  <Name> (343)
Artemether

>  <Synonyms> (343)
SM-224, CGP 56696

>  <Target> (343)
Antifection

>  <Form> (343)
Free Base

>  <CAS> (343)
71963-77-4

>  <URL> (343)
http://www.selleckchem.com/products/Artemether(SM-224).html

$$$$
SULLA (sulfameter).cdx
csChFnd80/03291913072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2496    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    3.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    3.1224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6447    1.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3423    3.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (344)
344

>  <Formula> (344)
C11H12N4O3S

>  <MolWeight> (344)
280.30298

>  <Cat> (344)
S1618

>  <Name> (344)
Sulfameter (Bayrena)

>  <Synonyms> (344)
Sulfamethoxydiazine, Sulfametin, Sulfametorine, Sulfamethoxine, AHR-857, Berlicid 

>  <Target> (344)
DHFR

>  <Form> (344)
Free Base

>  <CAS> (344)
651-06-9

>  <URL> (344)
http://www.selleckchem.com/products/Sulfameter(Bayrena).html

$$$$
Prilocaine.cdx
csChFnd80/03291913072D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (345)
345

>  <Formula> (345)
C13H20N2O

>  <MolWeight> (345)
220.3107

>  <Cat> (345)
S1619

>  <Name> (345)
Prilocaine

>  <Synonyms> (345)
N/A

>  <Target> (345)
Sodium Channel

>  <Form> (345)
Free Base

>  <CAS> (345)
721-50-6

>  <URL> (345)
http://www.selleckchem.com/products/Prilocaine.html

$$$$
FERNISONE (prednisone).cdx
csChFnd80/03291913072D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2308    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 17 25  1  1  0  0  0
 17 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (346)
346

>  <Formula> (346)
C21H26O5

>  <MolWeight> (346)
358.42814

>  <Cat> (346)
S1622

>  <Name> (346)
Prednisone (Adasone)

>  <Synonyms> (346)
Deltasone, Liquid Pred, Orasone, Adasone

>  <Target> (346)
Glucocorticoid Receptor

>  <Form> (346)
Free Base

>  <CAS> (346)
19420

>  <URL> (346)
http://www.selleckchem.com/products/Prednisone.html

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/03291913072D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    3.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  2  0  0  0  0
  4 11  1  6  0  0  0
M  END
>  <Mol_ID> (347)
347

>  <Formula> (347)
C5H9NO3S

>  <MolWeight> (347)
163.19486

>  <Cat> (347)
S1623

>  <Name> (347)
Acetylcysteine

>  <Synonyms> (347)
N-acetylcysteine, N-acetyl-L-cysteine, NAC, A

>  <Target> (347)
AChR

>  <Form> (347)
Free Base

>  <CAS> (347)
616-91-1

>  <URL> (347)
http://www.selleckchem.com/products/Acetylcysteine.html

$$$$
ALESSE (ethinyl estradiol).cdx
csChFnd80/03291913072D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3065    5.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
  9 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 17 24  1  6  0  0  0
 24 25  3  0  0  0  0
M  END
>  <Mol_ID> (348)
348

>  <Formula> (348)
C20H24O2

>  <MolWeight> (348)
296.40336

>  <Cat> (348)
S1625

>  <Name> (348)
Ethinyl Estradiol

>  <Synonyms> (348)
Ethynylestradiol

>  <Target> (348)
Estrogen/progestogen Receptor

>  <Form> (348)
Free Base

>  <CAS> (348)
57-63-6

>  <URL> (348)
http://www.selleckchem.com/products/Ethinyl-Estradiol.html

$$$$
ALINIA (nitazoxanide).cdx
csChFnd80/03291913072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2040    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7693    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3999    4.1899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3368    5.7555    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5167    6.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3852    5.9938    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (349)
349

>  <Formula> (349)
C12H9N3O5S

>  <MolWeight> (349)
307.28196

>  <Cat> (349)
S1627

>  <Name> (349)
Nitazoxanide (Alinia, Annita)

>  <Synonyms> (349)
Daxon, Dexidex, Kidonax, Pacovanton, Paramix, Nitax, Zox, Nitazox, Toza

>  <Target> (349)
Others

>  <Form> (349)
Free Base

>  <CAS> (349)
55981-09-4

>  <URL> (349)
http://www.selleckchem.com/products/Nitazoxanide(Alinia).html

$$$$
ALLERNAZE (triamcinolone acetonide).cdx
csChFnd80/03291913072D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4563    6.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    7.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 26  1  6  0  0  0
 17 28  1  6  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 23 33  2  0  0  0  0
M  END
>  <Mol_ID> (350)
350

>  <Formula> (350)
C24H31FO6

>  <MolWeight> (350)
434.4977432

>  <Cat> (350)
S1628

>  <Name> (350)
Triamcinolone Acetonide

>  <Synonyms> (350)
Azmacort

>  <Target> (350)
Glucocorticoid Receptor

>  <Form> (350)
Free Base

>  <CAS> (350)
76-25-5 

>  <URL> (350)
http://www.selleckchem.com/products/Triamcinolone-Acetonide.html

$$$$
ALLI (orlistat).cdx
csChFnd80/03291913072D

 35 35  0  0  0  0  0  0  0  0999 V2000
    7.0267    6.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    5.3121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4316    5.3121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4316    6.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    7.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4216    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7739    4.6845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1362    6.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4885    6.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8508    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2031    8.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5655    9.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9178    9.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2801   11.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6324   11.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9948   12.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3471   13.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7094   14.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7638    3.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1161    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4785    5.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1061    3.0669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4015    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3914    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7437    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4583    3.4293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4483    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8006    2.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  1  0  0  0
  2  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 28  1  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
>  <Mol_ID> (351)
351

>  <Formula> (351)
C29H53NO5

>  <MolWeight> (351)
495.73482

>  <Cat> (351)
S1629

>  <Name> (351)
Orlistat (Alli, Xenical)

>  <Synonyms> (351)
Tetrahydrolipstatin

>  <Target> (351)
Lipase

>  <Form> (351)
Free Base

>  <CAS> (351)
96829-58-2

>  <URL> (351)
http://www.selleckchem.com/products/Orlistat(Alli).html

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/03291913072D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (352)
352

>  <Formula> (352)
C5H4N4O

>  <MolWeight> (352)
136.11146

>  <Cat> (352)
S1630

>  <Name> (352)
Allopurinol (Zyloprim)

>  <Synonyms> (352)
Aloprim

>  <Target> (352)
Others

>  <Form> (352)
Free Base

>  <CAS> (352)
315-30-0

>  <URL> (352)
http://www.selleckchem.com/products/Allopurinol(Zyloprim).html

$$$$
ACCOLATE (zafirlukast).cdx
csChFnd80/03291913072D

 41 45  0  0  0  0  0  0  0  0999 V2000
    9.3726    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3726    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7041    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5270    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7041    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395    3.8571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230    3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    1.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    3.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1352    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1352    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4998    5.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4366    4.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8060    4.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2386    5.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3019    6.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9325    6.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9989    7.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4300    8.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6033    6.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5368    5.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0344    7.4081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3991    7.6982    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.7514    8.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6991    8.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0991    6.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7413    7.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0936    7.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4560    8.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4660    9.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1137    9.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1272   10.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
  7 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
 33 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 33  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Mol_ID> (353)
353

>  <Formula> (353)
C31H33N3O6S

>  <MolWeight> (353)
575.67522

>  <Cat> (353)
S1633

>  <Name> (353)
Zafirlukast (Accolate)

>  <Synonyms> (353)
Accolate, Accoleit, Vanticon

>  <Target> (353)
LTR

>  <Form> (353)
Free Base

>  <CAS> (353)
107753-78-6

>  <URL> (353)
http://www.selleckchem.com/products/Zafirlukast(Accolate).html

$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/03291913072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (354)
354

>  <Formula> (354)
C13H18O2

>  <MolWeight> (354)
206.28082

>  <Cat> (354)
S1638

>  <Name> (354)
Ibuprofen (Advil)

>  <Synonyms> (354)
Brufen, Nurofen, Motrin 

>  <Target> (354)
COX

>  <Form> (354)
Free Base

>  <CAS> (354)
15687-27-1

>  <URL> (354)
http://www.selleckchem.com/products/Ibuprofen(Advil).html

$$$$
ALBENZA (albendazole).cdx
csChFnd80/03291913072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8329    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5049    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9000    2.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5976    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (355)
355

>  <Formula> (355)
C12H15N3O2S

>  <MolWeight> (355)
265.3314

>  <Cat> (355)
S1640

>  <Name> (355)
Albendazole (Albenza)

>  <Synonyms> (355)
Albenza, Eskazole, Zentel, Andazol 

>  <Target> (355)
Microtubule Associated

>  <Form> (355)
Free Base

>  <CAS> (355)
54965-21-8

>  <URL> (355)
http://www.selleckchem.com/products/Albendazole(Albenza).html

$$$$
ALDOCLOR-250 (chlorothiazide).cdx
csChFnd80/03291913072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7580    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  2  0  0  0  0
  7 16  2  0  0  0  0
  7 17  2  0  0  0  0
M  END
>  <Mol_ID> (356)
356

>  <Formula> (356)
C7H6ClN3O4S2

>  <MolWeight> (356)
295.72324

>  <Cat> (356)
S1641

>  <Name> (356)
Chlorothiazide

>  <Synonyms> (356)
Diuril, Chlotride

>  <Target> (356)
Others

>  <Form> (356)
Free Base

>  <CAS> (356)
58-94-6

>  <URL> (356)
http://www.selleckchem.com/products/Chlorothiazide(Diuril).html

$$$$
ACTIGALL (ursodiol).cdx
csChFnd80/03291913072D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    7.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3896    6.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500    5.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7065    6.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6669    5.2869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1028    7.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  5 18  1  1  0  0  0
  4 19  1  1  0  0  0
  8 20  1  1  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
  2 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 23 27  1  6  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 17 23  1  0  0  0  0
 17 33  1  6  0  0  0
M  END
>  <Mol_ID> (357)
357

>  <Formula> (357)
C24H40O4

>  <MolWeight> (357)
392.572

>  <Cat> (357)
S1643

>  <Name> (357)
Ursodiol (Actigal Urso)

>  <Synonyms> (357)
Ursodeoxycholic acid, UDCA, Ursosan, Ursofalk, Urso Forte, Udiliv 

>  <Target> (357)
Others

>  <Form> (357)
Free Base

>  <CAS> (357)
128-13-2

>  <URL> (357)
http://www.selleckchem.com/products/Ursodiol(Actigal).html

$$$$
ACTIN-N (nitrofurazone).cdx
csChFnd80/03291913072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3950    2.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650    2.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732    3.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    3.2282    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0173    2.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073    1.9799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3596    2.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3495    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7018    1.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9872    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3471    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8690    4.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
M  END
>  <Mol_ID> (358)
358

>  <Formula> (358)
C6H6N4O4

>  <MolWeight> (358)
198.13624

>  <Cat> (358)
S1644

>  <Name> (358)
Nitrofurazone (Nitrofural)

>  <Synonyms> (358)
Nitrofural, Furacilin, ACTIN-N, Otofuran 

>  <Target> (358)
Antifection

>  <Form> (358)
Free Base

>  <CAS> (358)
59-87-0

>  <URL> (358)
http://www.selleckchem.com/products/Nitrofurazone(ACTIN-N).html

$$$$
ACTRON (ketoprofen).cdx
csChFnd80/03291913072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (359)
359

>  <Formula> (359)
C16H14O3

>  <MolWeight> (359)
254.28056

>  <Cat> (359)
S1645

>  <Name> (359)
Ketoprofen (Actron)

>  <Synonyms> (359)
Orudis, Oruvail 

>  <Target> (359)
COX

>  <Form> (359)
Free Base

>  <CAS> (359)
22071-15-4

>  <URL> (359)
http://www.selleckchem.com/products/Ketoprofen(Actron).html

$$$$
Adenosine.cdx
csChFnd80/03291913072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6157    3.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.7240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6943    1.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0866    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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Adenocard

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Others

>  <Form> (360)
Free Base

>  <CAS> (360)
58-61-7

>  <URL> (360)
http://www.selleckchem.com/products/Adenosine(Adenocard).html

$$$$
Artemisinin.cdx
csChFnd80/03291913072D

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361

>  <Formula> (361)
C15H22O5

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282.33218

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S1282

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Artemisinin

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Qinghaosu

>  <Target> (361)
Antifection

>  <Form> (361)
Free Base

>  <CAS> (361)
63968-64-9

>  <URL> (361)
http://www.selleckchem.com/products/Artemisinin.html

$$$$
Artesunate.cdx
csChFnd80/03291913072D

 30 33  0  0  0  0  0  0  0  0999 V2000
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362

>  <Formula> (362)
C19H28O8

>  <MolWeight> (362)
384.42082

>  <Cat> (362)
S2265

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Artesunate

>  <Synonyms> (362)
N/A

>  <Target> (362)
STAT

>  <Form> (362)
Free Base

>  <CAS> (362)
88495-63-0

>  <URL> (362)
http://www.selleckchem.com/products/Artesunate.html

$$$$
AT101.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (363)
363

>  <Formula> (363)
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AT101

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>  <Target> (363)
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Free Base

>  <CAS> (363)
866541-93-7

>  <URL> (363)
http://www.selleckchem.com/products/at101.html

$$$$
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    3.4569    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  2 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  2  0  0  0  0
 16 15  1  1  0  0  0
M  END
>  <Mol_ID> (364)
364

>  <Formula> (364)
C16H21N3O2

>  <MolWeight> (364)
287.35684

>  <Cat> (364)
S1649

>  <Name> (364)
Zolmitriptan (Zomig)

>  <Synonyms> (364)
Zomig, Zomigon, AscoTopand, Zomigoro 

>  <Target> (364)
5-HT Receptor

>  <Form> (364)
Free Base

>  <CAS> (364)
139264-17-8

>  <URL> (364)
http://www.selleckchem.com/products/Zolmitriptan(Zomig).html

$$$$
TYZEKA (telbivudine).cdx
csChFnd80/03291913072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3376    4.3937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.6791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    5.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    1.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.3180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9015    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996    1.0842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6619    2.4365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4878    3.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9644    2.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1776    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0486    2.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 10  5  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (365)
365

>  <Formula> (365)
C10H14N2O5

>  <MolWeight> (365)
242.22856

>  <Cat> (365)
S1651

>  <Name> (365)
Telbivudine (Sebivo, Tyzeka)

>  <Synonyms> (365)
N/A

>  <Target> (365)
Reverse Transcriptase

>  <Form> (365)
Free Base

>  <CAS> (365)
3424-98-4

>  <URL> (365)
http://www.selleckchem.com/products/Telbivudine(Sebivo).html

$$$$
BENOQUIN (monobenzone).cdx
csChFnd80/03291913072D

 15 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
M  END
>  <Mol_ID> (366)
366

>  <Formula> (366)
C13H12O2

>  <MolWeight> (366)
200.23318

>  <Cat> (366)
S1652

>  <Name> (366)
Monobenzone (Benoquin)

>  <Synonyms> (366)
Benoquin

>  <Target> (366)
Tyrosinase

>  <Form> (366)
Free Base

>  <CAS> (366)
103-16-2

>  <URL> (366)
http://www.selleckchem.com/products/Monobenzone(Benoquin).html

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/03291913072D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (367)
367

>  <Formula> (367)
C20H28O2

>  <MolWeight> (367)
300.43512

>  <Cat> (367)
S1653

>  <Name> (367)
All-trans Retinoic Acid (Tretinoin)

>  <Synonyms> (367)
Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A, all-trans retinoic acid

>  <Target> (367)
Retinoid Receptor

>  <Form> (367)
Free Base

>  <CAS> (367)
302-79-4

>  <URL> (367)
http://www.selleckchem.com/products/Tretinoin(Aberela).html

$$$$
AZOLID (phenylbutazone).cdx
csChFnd80/03291913072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.5403    4.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    3.0353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    2.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    4.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    7.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    6.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    1.2758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    6.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0898    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7874    2.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1825    2.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8801    1.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  6  1  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  7  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  2  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (368)
368

>  <Formula> (368)
C19H20N2O2

>  <MolWeight> (368)
308.3743

>  <Cat> (368)
S1654

>  <Name> (368)
Phenylbutazone (Butazolidin, Butatron)

>  <Synonyms> (368)
Bute, Butazolidin, Butatron 

>  <Target> (368)
COX

>  <Form> (368)
Free Base

>  <CAS> (368)
50-33-9

>  <URL> (368)
http://www.selleckchem.com/products/Phenylbutazone(Butazolidin).html

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/03291913072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837    1.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
  8 15  1  1  0  0  0
 11 10  1  6  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 14 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (369)
369

>  <Formula> (369)
C24H21F2NO3

>  <MolWeight> (369)
409.4252464

>  <Cat> (369)
S1655

>  <Name> (369)
Ezetimibe (Zetia)

>  <Synonyms> (369)
Zetia, Ezetrol

>  <Target> (369)
Others

>  <Form> (369)
Free Base

>  <CAS> (369)
163222-33-1

>  <URL> (369)
http://www.selleckchem.com/products/Ezetimibe(Zetia).html

$$$$
TIKOSYN (dofetilide).cdx
csChFnd80/03291913072D

 29 30  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3527    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.5609    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6527    2.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3426    3.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
M  END
>  <Mol_ID> (370)
370

>  <Formula> (370)
C19H27N3O5S2

>  <MolWeight> (370)
441.56478

>  <Cat> (370)
S1658

>  <Name> (370)
Dofetilide (Tikosyn)

>  <Synonyms> (370)
Tikosyn, UK68798

>  <Target> (370)
Potassium Channel

>  <Form> (370)
Free Base

>  <CAS> (370)
115256-11-6

>  <URL> (370)
http://www.selleckchem.com/products/Dofetilide(Tikosyn).html

$$$$
DYNACIRC (isradipine).cdx
csChFnd80/03291913072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    7.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    5.5563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    6.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    7.8215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 22 27  2  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (371)
371

>  <Formula> (371)
C19H21N3O5

>  <MolWeight> (371)
371.38714

>  <Cat> (371)
S1662

>  <Name> (371)
Isradipine (Dynacirc)

>  <Synonyms> (371)
DynaCirc, Prescal, PN-200-110, Clivoten, Esradin 

>  <Target> (371)
Calcium Channel

>  <Form> (371)
Free Base

>  <CAS> (371)
75695-93-1

>  <URL> (371)
http://www.selleckchem.com/products/Isradipine(Dynacirc).html

$$$$
ESTROGENIC SUBSTANCE (estrone).cdx
csChFnd80/03291913072D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (372)
372

>  <Formula> (372)
C18H22O2

>  <MolWeight> (372)
270.36608

>  <Cat> (372)
S1665

>  <Name> (372)
Estrone

>  <Synonyms> (372)
Oestrone

>  <Target> (372)
Estrogen/progestogen Receptor

>  <Form> (372)
Free Base

>  <CAS> (372)
53-16-7 

>  <URL> (372)
http://www.selleckchem.com/products/Estrone.html

$$$$
ANCOBON (flucytosine).cdx
csChFnd80/03291913072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (373)
373

>  <Formula> (373)
C4H4FN3O

>  <MolWeight> (373)
129.0924632

>  <Cat> (373)
S1666

>  <Name> (373)
Flucytosine (Ancobon)

>  <Synonyms> (373)
5-fluorocytosine, Ancotil

>  <Target> (373)
Antifection

>  <Form> (373)
Free Base

>  <CAS> (373)
2022-85-7

>  <URL> (373)
http://www.selleckchem.com/products/Flucytosine(Ancobon).html

$$$$
ALREX (loteprednol etabonate).cdx
csChFnd80/03291913072D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    5.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9306    6.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2782    5.8857    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2307    6.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8872    6.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249    7.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973    5.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5114    8.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503   10.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  2  0  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 14 27  1  1  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (374)
374

>  <Formula> (374)
C24H31ClO7

>  <MolWeight> (374)
466.95174

>  <Cat> (374)
S1669

>  <Name> (374)
Loteprednol etabonate

>  <Synonyms> (374)
Alrex, Lotemax

>  <Target> (374)
Glucocorticoid Receptor

>  <Form> (374)
Free Base

>  <CAS> (374)
82034-46-6

>  <URL> (374)
http://www.selleckchem.com/products/Loteprednol-etabonate.html

$$$$
AMINOCAPROIC ACID (aminocaproic acid).cdx
csChFnd80/03291913072D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (375)
375

>  <Formula> (375)
C6H13NO2

>  <MolWeight> (375)
131.17292

>  <Cat> (375)
S1671

>  <Name> (375)
£¨6-£©¦Å-Aminocaproic acid 

>  <Synonyms> (375)
Amicar, ¦Å-amino caproic acid, ¦Å-Ahx, 6-aminohexanoic acid

>  <Target> (375)
Others

>  <Form> (375)
Free Base

>  <CAS> (375)
60-32-2

>  <URL> (375)
http://www.selleckchem.com/products/Aminocaproic-acid(Amicar).html

$$$$
Pregnenolone.cdx
csChFnd80/03291913072D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
M  END
>  <Mol_ID> (376)
376

>  <Formula> (376)
C21H32O2

>  <MolWeight> (376)
316.47758

>  <Cat> (376)
S1914

>  <Name> (376)
Pregnenolone

>  <Synonyms> (376)
N/A

>  <Target> (376)
Estrogen/progestogen Receptor

>  <Form> (376)
Free Base

>  <CAS> (376)
145-13-1

>  <URL> (376)
http://www.selleckchem.com/products/pregnenolone.html

$$$$
AMINOPHYLLINE (aminophylline).cdx
csChFnd80/03291913072D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.7540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1747    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3829    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    7.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    9.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    7.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    9.1559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    8.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    6.8937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    9.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   10.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    5.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    0.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    2.4322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    2.1652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -0.0971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427   -0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    2.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    3.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -1.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  1  0  0  0  0
 10 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  2  0  0  0  0
 20 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (377)
377

>  <Formula> (377)
C16H24N10O4

>  <MolWeight> (377)
420.42636

>  <Cat> (377)
S1673

>  <Name> (377)
Aminophylline (Truphylline)

>  <Synonyms> (377)
Somopphyllin, Aminocadol, Phyllocontin 

>  <Target> (377)
PDE

>  <Form> (377)
Ethylenediamine

>  <CAS> (377)
317-34-0 

>  <URL> (377)
http://www.selleckchem.com/products/Aminophylline(Truphylline).html

$$$$
Amorolfine Hydrochloride.cdx
csChFnd80/03291913072D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.6289    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.9875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6784    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.9875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3115    3.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.9875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0991    5.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 20 22  1  1  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (378)
378

>  <Formula> (378)
C21H36ClNO

>  <MolWeight> (378)
353.96964

>  <Cat> (378)
S1676

>  <Name> (378)
Amorolfine Hydrochloride

>  <Synonyms> (378)
Amorolfin, Curanail, Loceryl, Locetar, Odenil 

>  <Target> (378)
Antifection

>  <Form> (378)
Hydrochloride

>  <CAS> (378)
78613-38-4

>  <URL> (378)
http://www.selleckchem.com/products/Amorolfine-Hydrochloride.html

$$$$
AMPHICOL (chloramphenicol).cdx
csChFnd80/03291913072D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    3.5049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 18  1  1  0  0  0
 11 19  1  1  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (379)
379

>  <Formula> (379)
C11H12Cl2N2O5

>  <MolWeight> (379)
323.12938

>  <Cat> (379)
S1677

>  <Name> (379)
Chloramphenicol (Chloromycetin)

>  <Synonyms> (379)
Alficetyn, Chlornitromycin, Chloromycetin 

>  <Target> (379)
Antifection

>  <Form> (379)
Free Base

>  <CAS> (379)
56-75-7

>  <URL> (379)
http://www.selleckchem.com/products/Chloramphenicol(Chloromycetin).html

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/03291913072D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (380)
380

>  <Formula> (380)
C10H20N2S4

>  <MolWeight> (380)
296.5392

>  <Cat> (380)
S1680

>  <Name> (380)
Disulfiram (Antabuse)

>  <Synonyms> (380)
Antabuse, Antabus

>  <Target> (380)
Dehydrogenase

>  <Form> (380)
Free Base

>  <CAS> (380)
97-77-8

>  <URL> (380)
http://www.selleckchem.com/products/Disulfiram(Antabuse).html

$$$$
APRISO (mesalamine).cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (381)
381

>  <Formula> (381)
C7H7NO3

>  <MolWeight> (381)
153.13538

>  <Cat> (381)
S1681

>  <Name> (381)
Mesalamine (Lialda)

>  <Synonyms> (381)
Apriso, 5-aminosalicylic acid, Mesalazine, Asacol, Pentasa, Canasa 

>  <Target> (381)
I¦ÊB/IKK

>  <Form> (381)
Free Base

>  <CAS> (381)
89-57-6

>  <URL> (381)
http://www.selleckchem.com/products/Mesalamine(Lialda).html

$$$$
ATROVENT HFA (ipratropium bromide).cdx
csChFnd80/03291913072D

 25 26  0  0  0  0  0  0  0  0999 V2000
    5.0421    9.6192    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.3523    5.0254    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0495    4.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    5.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    6.3381    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3523    7.7893    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.2163    5.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    4.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    8.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    8.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396   10.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1827    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6034    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8116    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 18  1  0  0  0  0
M  END
>  <Mol_ID> (382)
382

>  <Formula> (382)
C20H30BrNO3

>  <MolWeight> (382)
412.3611

>  <Cat> (382)
S1683

>  <Name> (382)
Ipratropium bromide

>  <Synonyms> (382)
Atrovent, Apovent, Aerovent

>  <Target> (382)
AChR

>  <Form> (382)
Bromide

>  <CAS> (382)
22254-24-6

>  <URL> (382)
http://www.selleckchem.com/products/Ipratropium-bromide.html

$$$$
BETAMETHASONE DIPROPIONATE (betamethasone dipropionate).cdx
csChFnd80/03291913072D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5636    7.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9112    7.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8977    8.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025    8.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 17 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 10 37  1  6  0  0  0
 11 38  1  6  0  0  0
M  END
>  <Mol_ID> (383)
383

>  <Formula> (383)
C28H37FO7

>  <MolWeight> (383)
504.5875832

>  <Cat> (383)
S1688

>  <Name> (383)
Betamethasone Dipropionate (Diprolene)

>  <Synonyms> (383)
Diprospan, Diprolene, Diprosone, Diprolene AF 

>  <Target> (383)
Glucocorticoid Receptor

>  <Form> (383)
Free Base

>  <CAS> (383)
5593-20-4

>  <URL> (383)
http://www.selleckchem.com/products/Betamethasone-Dipropionate(Diprolene).html

$$$$
BETAPAR (meprednisone).cdx
csChFnd80/03291913072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9394    5.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    6.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2307    6.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 17 26  1  6  0  0  0
 17 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
M  END
>  <Mol_ID> (384)
384

>  <Formula> (384)
C22H28O5

>  <MolWeight> (384)
372.45472

>  <Cat> (384)
S1689

>  <Name> (384)
Betapar (Meprednisone)

>  <Synonyms> (384)
Betanisona

>  <Target> (384)
Glucocorticoid Receptor

>  <Form> (384)
Free Base

>  <CAS> (384)
1247-42-3

>  <URL> (384)
http://www.selleckchem.com/products/Betapar(Meprednisone).html

$$$$
BETATREX (betamethasone valerate).cdx
csChFnd80/03291913072D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 33  1  6  0  0  0
 11 34  1  6  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (385)
385

>  <Formula> (385)
C27H37FO6

>  <MolWeight> (385)
476.5774832

>  <Cat> (385)
S1690

>  <Name> (385)
Betamethasone valerate (Betnovate)

>  <Synonyms> (385)
Betnovate, Celestone, Betaderm, Luxiq

>  <Target> (385)
Glucocorticoid Receptor

>  <Form> (385)
Free Base

>  <CAS> (385)
2152-44-5 

>  <URL> (385)
http://www.selleckchem.com/products/Betamethasone-valerate(Betnovate).html

$$$$
BILTRICIDE (praziquantel).cdx
csChFnd80/03291913072D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
>  <Mol_ID> (386)
386

>  <Formula> (386)
C19H24N2O2

>  <MolWeight> (386)
312.40606

>  <Cat> (386)
S1691

>  <Name> (386)
Praziquantel (Biltricide)

>  <Synonyms> (386)
Droncit

>  <Target> (386)
Antifection

>  <Form> (386)
Free Base

>  <CAS> (386)
55268-74-1

>  <URL> (386)
http://www.selleckchem.com/products/Praziquantel(Biltricide).html

$$$$
BUSULFEX (busulfan).cdx
csChFnd80/03291913072D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.9167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    1.2167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0013    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4061    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  2  0  0  0  0
M  END
>  <Mol_ID> (387)
387

>  <Formula> (387)
C6H14O6S2

>  <MolWeight> (387)
246.30176

>  <Cat> (387)
S1692

>  <Name> (387)
Busulfan (Myleran, Busulfex)

>  <Synonyms> (387)
Myleran, Busulfex

>  <Target> (387)
NULL

>  <Form> (387)
Free Base

>  <CAS> (387)
55-98-1

>  <URL> (387)
http://www.selleckchem.com/products/Busulfan(Busulfex).html

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/03291913072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    5.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    1.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    4.5523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    5.5899    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9  5  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 12 15  1  6  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (388)
388

>  <Formula> (388)
C9H11F2N3O4

>  <MolWeight> (388)
263.1981464

>  <Cat> (388)
S1714

>  <Name> (388)
Gemcitabine (Gemzar)

>  <Synonyms> (388)
Gemzar

>  <Target> (388)
Autophagy,DNA/RNA Synthesis

>  <Form> (388)
Free Base

>  <CAS> (388)
95058-81-4 

>  <URL> (388)
http://www.selleckchem.com/products/Gemcitabine(Gemzar).html

$$$$
CARBAMAZEPINE (carbamazepine).cdx
csChFnd80/03291913072D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  2  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (389)
389

>  <Formula> (389)
C15H12N2O

>  <MolWeight> (389)
236.26858

>  <Cat> (389)
S1693

>  <Name> (389)
Carbamazepine (Carbatrol)

>  <Synonyms> (389)
Equetro, Tegretol, Biston 

>  <Target> (389)
Autophagy,Sodium Channel

>  <Form> (389)
Free Base

>  <CAS> (389)
298-46-4

>  <URL> (389)
http://www.selleckchem.com/products/Carbamazepine(Carbatrol).html

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/03291913072D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    7.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    4.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 14 24  1  1  0  0  0
 17 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  6  0  0  0
M  END
>  <Mol_ID> (390)
390

>  <Formula> (390)
C21H30O5

>  <MolWeight> (390)
362.4599

>  <Cat> (390)
S1696

>  <Name> (390)
Hydrocortisone (Cortisol)

>  <Synonyms> (390)
Cortisol

>  <Target> (390)
Glucocorticoid Receptor

>  <Form> (390)
Free Base

>  <CAS> (390)
50-23-7

>  <URL> (390)
http://www.selleckchem.com/products/Hydrocortisone.html

$$$$
DESOWEN (desonide).cdx
csChFnd80/03291913072D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1186    6.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1086    5.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1248    2.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8671    8.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 14 26  1  1  0  0  0
 12 27  1  1  0  0  0
 16 28  1  1  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 17 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (391)
391

>  <Formula> (391)
C24H32O6

>  <MolWeight> (391)
416.50728

>  <Cat> (391)
S1701

>  <Name> (391)
Desonide

>  <Synonyms> (391)
Locapred, Topifug, Tridesilon

>  <Target> (391)
Glucocorticoid Receptor

>  <Form> (391)
Free Base

>  <CAS> (391)
638-94-8

>  <URL> (391)
http://www.selleckchem.com/products/Desonide.html

$$$$
DIDANOSINE (didanosine).cdx
csChFnd80/03291913072D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4032    4.1388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4032    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    3.4388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7347    4.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    4.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    3.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    4.1388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    4.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846    0.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    0.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1475    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4744    2.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 16 17  2  0  0  0  0
  4  8  1  1  0  0  0
M  END
>  <Mol_ID> (392)
392

>  <Formula> (392)
C10H12N4O3

>  <MolWeight> (392)
236.22728

>  <Cat> (392)
S1702

>  <Name> (392)
Didanosine (Videx)

>  <Synonyms> (392)
Videx EC 

>  <Target> (392)
NULL

>  <Form> (392)
Free Base

>  <CAS> (392)
69655-05-6

>  <URL> (392)
http://www.selleckchem.com/products/Didanosine(Videx).html

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/03291913072D

 21 18  0  0  0  0  0  0  0  0999 V2000
    2.7976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   16.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976   13.2726    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5107    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8951   15.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   13.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   15.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4639   16.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4615   11.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (393)
393

>  <Formula> (393)
C16H31NaO4

>  <MolWeight> (393)
310.40471

>  <Cat> (393)
S1703

>  <Name> (393)
Divalproex sodium

>  <Synonyms> (393)
Depakote, Epival

>  <Target> (393)
HDAC

>  <Form> (393)
Sodium Salt

>  <CAS> (393)
76584-70-8

>  <URL> (393)
http://www.selleckchem.com/products/Divalproex-sodium.html

$$$$
ENDOMETRIN (progesterone).cdx
csChFnd80/03291913072D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3853    6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0727    6.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  5 21  1  1  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (394)
394

>  <Formula> (394)
C21H30O2

>  <MolWeight> (394)
314.4617

>  <Cat> (394)
S1705

>  <Name> (394)
Progesterone (Prometrium)

>  <Synonyms> (394)
Prometrium, Agolutin, Corlutin

>  <Target> (394)
Estrogen/progestogen Receptor

>  <Form> (394)
Free Base

>  <CAS> (394)
57-83-0

>  <URL> (394)
http://www.selleckchem.com/products/Progesterone(Prometrium).html

$$$$
EPIVIR (lamivudine).cdx
csChFnd80/03291913072D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    4.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9  5  1  6  0  0  0
 11 14  1  6  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (395)
395

>  <Formula> (395)
C8H11N3O3S

>  <MolWeight> (395)
229.25624

>  <Cat> (395)
S1706

>  <Name> (395)
Lamivudine (Epivir)

>  <Synonyms> (395)
3TC, Zeffix, Heptovir, Epivir, Epivir-HBV 

>  <Target> (395)
Reverse Transcriptase

>  <Form> (395)
Free Base

>  <CAS> (395)
134678-17-4

>  <URL> (395)
http://www.selleckchem.com/products/Lamivudine(Epivir).html

$$$$
estradiol.cdx
csChFnd80/03291913072D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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  2 18  1  0  0  0  0
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 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
M  END
>  <Mol_ID> (396)
396

>  <Formula> (396)
C18H24O2

>  <MolWeight> (396)
272.38196

>  <Cat> (396)
S1709

>  <Name> (396)
Estradiol

>  <Synonyms> (396)
17¦Â-estradiol, oestradiol, 17¦Â-Oestradiol, ¦Â-Estradiol 

>  <Target> (396)
Estrogen/progestogen Receptor

>  <Form> (396)
Free Base

>  <CAS> (396)
50-28-2

>  <URL> (396)
http://www.selleckchem.com/products/Estradiol.html

$$$$
EXJADE (deferasirox).cdx
csChFnd80/03291913072D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.4813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    4.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165    2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906    1.9982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786    2.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    4.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    8.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    8.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813   10.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6140    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    3.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    0.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2308    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8685    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5162    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 20 21  2  0  0  0  0
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 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
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 26 15  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (397)
397

>  <Formula> (397)
C21H15N3O4

>  <MolWeight> (397)
373.3615

>  <Cat> (397)
S1712

>  <Name> (397)
Deferasirox (Exjade)

>  <Synonyms> (397)
Exjade, ICL-670, ICL-670A, CGP-72670 

>  <Target> (397)
P450 (e.g. CYP17)

>  <Form> (397)
Free Base

>  <CAS> (397)
201530-41-8

>  <URL> (397)
http://www.selleckchem.com/products/Deferasirox(Exjade).html

$$$$
DCC-2036.cdx
csChFnd80/03291913072D

 41 45  0  0  0  0  0  0  0  0999 V2000
    8.3036    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5160    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    2.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698    4.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3244    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2075    0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0688   11.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  8  9  2  0  0  0  0
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 13  8  1  0  0  0  0
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 27 23  2  0  0  0  0
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 24 32  1  0  0  0  0
 32 33  2  0  0  0  0
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M  END
>  <Mol_ID> (398)
398

>  <Formula> (398)
C30H28FN7O3

>  <MolWeight> (398)
553.5868232

>  <Cat> (398)
S2634

>  <Name> (398)
DCC-2036 (Rebastinib)

>  <Synonyms> (398)
N/A 

>  <Target> (398)
Bcr-Abl

>  <Form> (398)
Free Base

>  <CAS> (398)
1020172-07-9

>  <URL> (398)
http://www.selleckchem.com/products/dcc-2036.html

$$$$
FELDENE (piroxicam).cdx
csChFnd80/03291913072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
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 15  9  2  0  0  0  0
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 12 23  2  0  0  0  0
M  END
>  <Mol_ID> (399)
399

>  <Formula> (399)
C15H13N3O4S

>  <MolWeight> (399)
331.34642

>  <Cat> (399)
S1713

>  <Name> (399)
Piroxicam (Feldene)

>  <Synonyms> (399)
Roxam

>  <Target> (399)
COX 

>  <Form> (399)
Free Base

>  <CAS> (399)
36322-90-4

>  <URL> (399)
http://www.selleckchem.com/products/Piroxicam(Feldene).html

$$$$
GLIPIZIDE (glipizide).cdx
csChFnd80/03291913072D

 31 33  0  0  0  0  0  0  0  0999 V2000
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   16.9320    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1444    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (400)
400

>  <Formula> (400)
C21H27N5O4S

>  <MolWeight> (400)
445.53518

>  <Cat> (400)
S1715

>  <Name> (400)
Glipizide (Glucotrol)

>  <Synonyms> (400)
Glucotrol XL 

>  <Target> (400)
Others

>  <Form> (400)
Free Base

>  <CAS> (400)
29094-61-9

>  <URL> (400)
http://www.selleckchem.com/products/Glipizide(Glucotrol).html

$$$$
GLYBURIDE (glyburide).cdx
csChFnd80/03291913072D

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1445    8.3903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (401)
401

>  <Formula> (401)
C23H28ClN3O5S

>  <MolWeight> (401)
494.00352

>  <Cat> (401)
S1716

>  <Name> (401)
Glyburide (Glibenclamide)

>  <Synonyms> (401)
Glibenclamide, Glycron, Glynase, Micronase, Daonil, Semi-Daonil, Euglucon, Delmide 

>  <Target> (401)
Potassium Channel

>  <Form> (401)
Free Base

>  <CAS> (401)
10238-21-8 

>  <URL> (401)
http://www.selleckchem.com/products/Glyburide(Diabeta).html

$$$$
HEPSERA (adefovir dipivoxil).cdx
csChFnd80/03291913072D

 34 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    9.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    6.9702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    9.0702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    9.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    9.5028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    7.2376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    5.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2582    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8021    3.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2481    0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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 20 21  1  0  0  0  0
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M  END
>  <Mol_ID> (402)
402

>  <Formula> (402)
C20H32N5O8P

>  <MolWeight> (402)
501.470541

>  <Cat> (402)
S1718

>  <Name> (402)
Adefovir Dipivoxil (Preveon, Hepsera)

>  <Synonyms> (402)
Bis-POM PMEA, Preveon, Hepsera 

>  <Target> (402)
Reverse Transcriptase

>  <Form> (402)
Free Base

>  <CAS> (402)
142340-99-6

>  <URL> (402)
http://www.selleckchem.com/products/Adefovir-Dipivoxil(Preveon).html

$$$$
HIVID (zalcitabine).cdx
csChFnd80/03291913072D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4032    3.1207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4032    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2745    3.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7527    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  4  7  1  1  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 13  7  1  0  0  0  0
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 11 15  1  0  0  0  0
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M  END
>  <Mol_ID> (403)
403

>  <Formula> (403)
C9H13N3O3

>  <MolWeight> (403)
211.21782

>  <Cat> (403)
S1719

>  <Name> (403)
Zalcitabine

>  <Synonyms> (403)
Hivid, Dideoxycytidine 

>  <Target> (403)
Reverse Transcriptase

>  <Form> (403)
Free Base

>  <CAS> (403)
7481-89-2

>  <URL> (403)
http://www.selleckchem.com/products/Zalcitabine.html

$$$$
IMURAN (azathioprine).cdx
csChFnd80/03291913072D

 19 21  0  0  0  0  0  0  0  0999 V2000
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    3.4282    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7950    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (404)
404

>  <Formula> (404)
C9H7N7O2S

>  <MolWeight> (404)
277.26258

>  <Cat> (404)
S1721

>  <Name> (404)
Azathioprine (Azasan, Imuran)

>  <Synonyms> (404)
Azasan, Imuran, Azamun, BW-57-322, NSC-39084 

>  <Target> (404)
Rho

>  <Form> (404)
Free Base

>  <CAS> (404)
446-86-6

>  <URL> (404)
http://www.selleckchem.com/products/Azathioprine(Azasan).html

$$$$
INDOCIN (indomethacin).cdx
csChFnd80/03291913072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9021    2.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    6.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9054    5.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2748    6.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7074    7.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7706    8.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012    8.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    7.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0720    7.6982    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 17 24  2  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Mol_ID> (405)
405

>  <Formula> (405)
C19H16ClNO4

>  <MolWeight> (405)
357.78764

>  <Cat> (405)
S1723

>  <Name> (405)
Indomethacin (Indocid, Indocin)

>  <Synonyms> (405)
Indomethacin, Indochron E-R, Indocin-SR, Indocid, Indocin

>  <Target> (405)
COX

>  <Form> (405)
Free Base

>  <CAS> (405)
53-86-1

>  <URL> (405)
http://www.selleckchem.com/products/Indomethacin(Indocid).html

$$$$
Levonorgestrel.cdx
csChFnd80/03291913072D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6331    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3065    5.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4263    6.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 17 25  1  6  0  0  0
 25 26  3  0  0  0  0
 21 27  1  0  0  0  0
M  END
>  <Mol_ID> (406)
406

>  <Formula> (406)
C21H28O2

>  <MolWeight> (406)
312.44582

>  <Cat> (406)
S1727

>  <Name> (406)
Levonorgestrel (Levonelle)

>  <Synonyms> (406)
Levonelle, D-Norgestrel, Levonova

>  <Target> (406)
Estrogen/progestogen Receptor

>  <Form> (406)
Free Base

>  <CAS> (406)
797-63-7

>  <URL> (406)
http://www.selleckchem.com/products/Levonorgestrel(Levonelle).html

$$$$
LOPID (gemfibrozil).cdx
csChFnd80/03291913072D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1979    5.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (407)
407

>  <Formula> (407)
C15H22O3

>  <MolWeight> (407)
250.33338

>  <Cat> (407)
S1729

>  <Name> (407)
Gemfibrozil (Lopid)

>  <Synonyms> (407)
Gemcor, Lopid, Jezil, Gen-Fibro

>  <Target> (407)
PPAR

>  <Form> (407)
Free Base

>  <CAS> (407)
25812-30-0

>  <URL> (407)
http://www.selleckchem.com/products/Gemfibrozil(Lopid).html

$$$$
LOZOL (indapamide).cdx
csChFnd80/03291913072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.6425    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6425    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2756    5.1210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2756    2.3259    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838    3.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5756    1.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9756    1.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4342    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260    3.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 23 17  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
>  <Mol_ID> (408)
408

>  <Formula> (408)
C16H16ClN3O3S

>  <MolWeight> (408)
365.83454

>  <Cat> (408)
S1730

>  <Name> (408)
Indapamide (Lozol)

>  <Synonyms> (408)
Arifon, Fludex, Noranat, Veroxil, Tertensif

>  <Target> (408)
Others

>  <Form> (408)
Free Base

>  <CAS> (408)
26807-65-8

>  <URL> (408)
http://www.selleckchem.com/products/Indapamide(Lozol).html

$$$$
MEDROL (methylprednisolone).cdx
csChFnd80/03291913072D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
M  END
>  <Mol_ID> (409)
409

>  <Formula> (409)
C22H30O5

>  <MolWeight> (409)
374.4706

>  <Cat> (409)
S1733

>  <Name> (409)
Methylprednisolone

>  <Synonyms> (409)
Medrol, Solu-Medrol, Medrone

>  <Target> (409)
Glucocorticoid Receptor

>  <Form> (409)
Free Base

>  <CAS> (409)
83-43-2

>  <URL> (409)
http://www.selleckchem.com/products/Methylprednisolone.html

$$$$
MELOXICAM (meloxicam).cdx
csChFnd80/03291913072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.2279    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    5.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    3.4406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  3 14  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (410)
410

>  <Formula> (410)
C14H13N3O4S2

>  <MolWeight> (410)
351.40072

>  <Cat> (410)
S1734

>  <Name> (410)
Meloxicam (Mobic)

>  <Synonyms> (410)
Metacam, Parocin 

>  <Target> (410)
COX

>  <Form> (410)
Free Base

>  <CAS> (410)
71125-38-7

>  <URL> (410)
http://www.selleckchem.com/products/Meloxicam(Mobic).html

$$$$
Mesna.cdx
csChFnd80/03291913072D

  8  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.6976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
M  END
>  <Mol_ID> (411)
411

>  <Formula> (411)
C2H5NaO3S2

>  <MolWeight> (411)
164.17907

>  <Cat> (411)
S1735

>  <Name> (411)
Mesna (Uromitexan, Mesnex)

>  <Synonyms> (411)
Uromitexan, Mesnex

>  <Target> (411)
Others

>  <Form> (411)
Sodium Salt

>  <CAS> (411)
19767-45-4

>  <URL> (411)
http://www.selleckchem.com/products/Mesna(Uromitexan).html

$$$$
METHOCARBAMOL (methocarbamol).cdx
csChFnd80/03291913072D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (412)
412

>  <Formula> (412)
C11H15NO5

>  <MolWeight> (412)
241.2405

>  <Cat> (412)
S1736

>  <Name> (412)
Methocarbamol (Robaxin)

>  <Synonyms> (412)
Robaxin

>  <Target> (412)
Carbonic Anhydrase

>  <Form> (412)
Free Base

>  <CAS> (412)
532-03-6

>  <URL> (412)
http://www.selleckchem.com/products/Methocarbamol(Robaxin).html

$$$$
MICARDIS (telmisartan).cdx
csChFnd80/03291913072D

 39 44  0  0  0  0  0  0  0  0999 V2000
    2.4165   11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   12.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.3025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    1.8769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993    3.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113    4.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4063    3.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6253    5.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5373    5.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303    5.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7555    7.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0029    7.9630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7839    9.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4012    9.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7656    8.3174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6650   10.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1633   11.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805   11.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2460    7.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 29  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 30 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
>  <Mol_ID> (413)
413

>  <Formula> (413)
C33H30N4O2

>  <MolWeight> (413)
514.6169

>  <Cat> (413)
S1738

>  <Name> (413)
Telmisartan (Micardis)

>  <Synonyms> (413)
Targit

>  <Target> (413)
RAAS

>  <Form> (413)
Free Base

>  <CAS> (413)
144701-48-4

>  <URL> (413)
http://www.selleckchem.com/products/Telmisartan(Micardis).html

$$$$
MINTEZOL (thiabendazole).cdx
csChFnd80/03291913072D

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756    2.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756    3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    4.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450    4.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    5.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714    6.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
M  END
>  <Mol_ID> (414)
414

>  <Formula> (414)
C10H7N3S

>  <MolWeight> (414)
201.24768

>  <Cat> (414)
S1739

>  <Name> (414)
Thiabendazole

>  <Synonyms> (414)
Mintezol, Equizole

>  <Target> (414)
P450 (e.g. CYP17)

>  <Form> (414)
Free Base

>  <CAS> (414)
148-79-8

>  <URL> (414)
http://www.selleckchem.com/products/Thiabendazole.html

$$$$
MUCINEX (guaifenesin).cdx
csChFnd80/03291913072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2578    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (415)
415

>  <Formula> (415)
C10H14O4

>  <MolWeight> (415)
198.21576

>  <Cat> (415)
S1740

>  <Name> (415)
Guaifenesin (Guaiphenesin)

>  <Synonyms> (415)
Guaiphenesin, Glyceryl guaiacolate

>  <Target> (415)
Others

>  <Form> (415)
Free Base

>  <CAS> (415)
93-14-1

>  <URL> (415)
http://www.selleckchem.com/products/Guaifenesin(Guaiphenesin).html

$$$$
NEVIRAPINE (nevirapine).cdx
csChFnd80/03291913072D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.6793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    2.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    2.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581    6.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    6.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  4  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  8  1  0  0  0  0
 12 17  1  0  0  0  0
  6 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  2  1  0  0  0  0
M  END
>  <Mol_ID> (416)
416

>  <Formula> (416)
C15H14N4O

>  <MolWeight> (416)
266.29786

>  <Cat> (416)
S1742

>  <Name> (416)
Nevirapine (Viramune)

>  <Synonyms> (416)
Viramune, BI-RG 587

>  <Target> (416)
Reverse Transcriptase

>  <Form> (416)
Free Base

>  <CAS> (416)
129618-40-2

>  <URL> (416)
http://www.selleckchem.com/products/Nevirapine(Viramune).html

$$$$
NIMOTOP (nimodipine).cdx
csChFnd80/03291913072D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.6073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   10.9204    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  0  0  0  0
  5 16  1  0  0  0  0
  1 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  2  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25 30  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (417)
417

>  <Formula> (417)
C21H26N2O7

>  <MolWeight> (417)
418.44034

>  <Cat> (417)
S1747

>  <Name> (417)
Nimodipine (Nimotop)

>  <Synonyms> (417)
Nimotop

>  <Target> (417)
Autophagy,Calcium Channel

>  <Form> (417)
Free Base

>  <CAS> (417)
66085-59-4

>  <URL> (417)
http://www.selleckchem.com/products/Nimodipine(Nimotop).html

$$$$
Pitavastatin calcium.cdx
csChFnd80/03291913072D

 63 68  0  0  0  0  0  0  0  0999 V2000
   12.5069    5.8382    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.1925   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    9.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    9.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    8.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0421   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   16.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   17.8076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   12.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   12.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938   11.1190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3939   10.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725   10.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724   11.9483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0935   13.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934   14.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0421   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9151   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (418)
418

>  <Formula> (418)
C50H46CaF2N2O8

>  <MolWeight> (418)
880.9836464

>  <Cat> (418)
S1759

>  <Name> (418)
Pitavastatin calcium (Livalo)

>  <Synonyms> (418)
Livalo

>  <Target> (418)
HMG-CoA Reductase

>  <Form> (418)
Calcium salt

>  <CAS> (418)
147526-32-7

>  <URL> (418)
http://www.selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
PYRAZINAMIDE (pyrazinamide).cdx
csChFnd80/03291913072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (419)
419

>  <Formula> (419)
C5H5N3O

>  <MolWeight> (419)
123.1127

>  <Cat> (419)
S1762

>  <Name> (419)
Pyrazinamide (Pyrazinoic acid amide)

>  <Synonyms> (419)
Pezetamid, Pyrafat, Zinamide, Tebrazid, Pyrafat 

>  <Target> (419)
Antifection

>  <Form> (419)
Free Base

>  <CAS> (419)
98-96-4

>  <URL> (419)
http://www.selleckchem.com/products/Pyrazinamide(Pyrazinoic-acid-amide).html

$$$$
SPECTRACEF (cefditoren pivoxil).cdx
csChFnd80/03291913072D

 42 45  0  0  0  0  0  0  0  0999 V2000
    9.6186    4.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6186    3.0817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8311    2.3817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0435    3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0435    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8311    5.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2560    2.3817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4684    3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4684    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2560    5.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2186    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2186    3.0817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5470    1.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9394    0.8659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5088    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    5.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8735    2.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6186    1.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8311    6.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6229    7.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0393    7.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2475    6.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4558    7.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6640    6.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8722    7.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6640    5.1817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0804    6.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8722    8.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0847    7.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    4.4786    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    2.2257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  2  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  8  2  0  0  0  0
 11 16  2  0  0  0  0
 15 17  1  0  0  0  0
  2 18  1  1  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 12 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
>  <Mol_ID> (420)
420

>  <Formula> (420)
C25H28N6O7S3

>  <MolWeight> (420)
620.72082

>  <Cat> (420)
S1768

>  <Name> (420)
Cefditoren pivoxil

>  <Synonyms> (420)
Spectracef , Meiact

>  <Target> (420)
5-alpha Reductase 

>  <Form> (420)
Free Base

>  <CAS> (420)
117467-28-4 

>  <URL> (420)
http://www.selleckchem.com/products/Cefditoren-pivoxil.html

$$$$
SULFADIAZINE (sulfadiazine).cdx
csChFnd80/03291913072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (421)
421

>  <Formula> (421)
C10H10N4O2S

>  <MolWeight> (421)
250.277

>  <Cat> (421)
S1770

>  <Name> (421)
Sulfadiazine

>  <Synonyms> (421)
Adiazin, Adiazine, Debenal, Liquadiazine

>  <Target> (421)
Antifection

>  <Form> (421)
Free Base

>  <CAS> (421)
68-35-9

>  <URL> (421)
http://www.selleckchem.com/products/Sulfadiazine.html

$$$$
TERRAMYCIN (oxytetracycline).cdx
csChFnd80/03291913072D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6911    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4686    1.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1163    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  2 18  1  0  0  0  0
  6 19  2  0  0  0  0
  3 20  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 23  2  0  0  0  0
 14 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 13  1  0  0  0  0
 28 29  1  0  0  0  0
 11 30  1  1  0  0  0
  5 31  1  6  0  0  0
  4 32  1  6  0  0  0
  7 33  1  6  0  0  0
  8 34  1  6  0  0  0
 11 35  1  6  0  0  0
M  END
>  <Mol_ID> (422)
422

>  <Formula> (422)
C22H24N2O9

>  <MolWeight> (422)
460.43396

>  <Cat> (422)
S1773

>  <Name> (422)
Oxytetracycline (Terramycin)

>  <Synonyms> (422)
Terramycin, Liquamycin

>  <Target> (422)
NULL

>  <Form> (422)
Free Base

>  <CAS> (422)
79-57-2

>  <URL> (422)
http://www.selleckchem.com/products/Oxytetracycline(Terramycin).html

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/03291913072D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (423)
423

>  <Formula> (423)
C5H5N5S

>  <MolWeight> (423)
167.1917

>  <Cat> (423)
S1774

>  <Name> (423)
Thioguanine

>  <Synonyms> (423)
6-Thioguanine

>  <Target> (423)
Others

>  <Form> (423)
Free Base

>  <CAS> (423)
154-42-7

>  <URL> (423)
http://www.selleckchem.com/products/Thioguanine.html

$$$$
Thiotepa.cdx
csChFnd80/03291913072D

 11 13  0  0  0  0  0  0  0  0999 V2000
    2.6124    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
>  <Mol_ID> (424)
424

>  <Formula> (424)
C6H12N3PS

>  <MolWeight> (424)
189.218341

>  <Cat> (424)
S1775

>  <Name> (424)
Thiotepa (Thioplex)

>  <Synonyms> (424)
Tiofosyl, Tiofosfamid, Triethylenethiophosphoramide 

>  <Target> (424)
Others

>  <Form> (424)
Free Base

>  <CAS> (424)
52-24-4

>  <URL> (424)
http://www.selleckchem.com/products/Thiotepa(Thioplex).html

$$$$
TRECATOR (ethionamide).cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (425)
425

>  <Formula> (425)
C8H10N2S

>  <MolWeight> (425)
166.2434

>  <Cat> (425)
S1777

>  <Name> (425)
Ethionamide

>  <Synonyms> (425)
2-ethylthioisonicotinamide, Trecator SC, Amidazine 

>  <Target> (425)
Antifection

>  <Form> (425)
Free Base

>  <CAS> (425)
536-33-4

>  <URL> (425)
http://www.selleckchem.com/products/Ethionamide.html

$$$$
TRIFLURIDINE (trifluridine).cdx
csChFnd80/03291913072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.7782    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.8709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.1758    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2880    2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    1.1287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1207    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  2  0  0  0  0
  6  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  1  0  0  0
 16 19  1  6  0  0  0
 19 20  1  0  0  0  0
 13  3  1  6  0  0  0
M  END
>  <Mol_ID> (426)
426

>  <Formula> (426)
C10H11F3N2O5

>  <MolWeight> (426)
296.1999496

>  <Cat> (426)
S1778

>  <Name> (426)
Trifluridine (Viroptic)

>  <Synonyms> (426)
Viroptic, Trifluorothymidine

>  <Target> (426)
NULL

>  <Form> (426)
Free Base

>  <CAS> (426)
70-00-8

>  <URL> (426)
http://www.selleckchem.com/products/Trifluridine(Viroptic).html

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/03291913072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7390    7.6619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3867    7.2996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3134    5.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    5.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5015    6.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2390    8.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    6.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    8.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    4.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    1.7099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    2.3376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    3.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  5  7  1  1  0  0  0
  2  8  1  6  0  0  0
  4  9  1  6  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (427)
427

>  <Formula> (427)
C8H12N4O5

>  <MolWeight> (427)
244.20468

>  <Cat> (427)
S1782

>  <Name> (427)
Azacitidine (Vidaza)

>  <Synonyms> (427)
5-azacytidine, Mylosar, Ladakamycin 

>  <Target> (427)
DNA/RNA Synthesis

>  <Form> (427)
Free Base

>  <CAS> (427)
320-67-2

>  <URL> (427)
http://www.selleckchem.com/products/Azacitidine(Vidaza).html

$$$$
VIRA-A (vidarabine).cdx
csChFnd80/03291913072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5190    5.6872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5190    7.0872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1875    7.5199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3646    6.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    4.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    7.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917    9.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
 11  9  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  6  0  0  0
 12 17  1  6  0  0  0
 13 18  1  1  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (428)
428

>  <Formula> (428)
C10H13N5O4

>  <MolWeight> (428)
267.24132

>  <Cat> (428)
S1784

>  <Name> (428)
Vidarabine (Vira-A)

>  <Synonyms> (428)
Vira-A

>  <Target> (428)
5-alpha Reductase 

>  <Form> (428)
Free Base

>  <CAS> (428)
5536-17-4

>  <URL> (428)
http://www.selleckchem.com/products/Vidarabine(Vira-A).html

$$$$
VUMON (teniposide).cdx
csChFnd80/03291913072D

 47 54  0  0  0  0  0  0  0  0999 V2000
   10.6902    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4777    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6902    4.1903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9026    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1108    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1108    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5357    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5357    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4373    3.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0068    2.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3326    1.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6801    3.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8488    6.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6364    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6364    4.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8488    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0613    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.7903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6364    2.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.7004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1554    9.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5860   10.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1937   10.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  9  1  0  0  0  0
 24 25  2  0  0  0  0
  9 26  1  6  0  0  0
  7 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 30 34  1  6  0  0  0
 28 27  1  6  0  0  0
 29 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 39  1  6  0  0  0
 37 40  1  1  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 40  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47  6  1  0  0  0  0
 31 36  1  1  0  0  0
M  END
>  <Mol_ID> (429)
429

>  <Formula> (429)
C32H32O13S

>  <MolWeight> (429)
656.65368

>  <Cat> (429)
S1787

>  <Name> (429)
Teniposide (Vumon)

>  <Synonyms> (429)
Vumon, VM-26, Vehem, NSC 122819 

>  <Target> (429)
Topoisomerase

>  <Form> (429)
Free Base

>  <CAS> (429)
29767-20-2

>  <URL> (429)
http://www.selleckchem.com/products/Teniposide(Vumon).html

$$$$
XIFAXAN (rifaximin).cdx
csChFnd80/03291913072D

 57 62  0  0  0  0  0  0  0  0999 V2000
    4.8497    9.9259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    8.5259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    9.9259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622   10.6259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    9.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.6259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    7.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   10.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    7.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    8.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.4307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.4259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    5.7283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4291    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    2.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    6.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126    5.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   12.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.2332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0492    1.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    2.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    3.3939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934    0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3857    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9551    2.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1322    3.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2057    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  3  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  1 11  1  6  0  0  0
  4 12  1  6  0  0  0
  3 13  1  6  0  0  0
  8 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 20  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 25 36  1  6  0  0  0
 26 37  1  6  0  0  0
 37 38  1  0  0  0  0
  6 39  1  1  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
 29 41  1  0  0  0  0
 33 42  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 41 44  1  6  0  0  0
 24 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
  2 49  1  1  0  0  0
 21 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 22  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 52  1  0  0  0  0
 54 57  1  0  0  0  0
M  END
>  <Mol_ID> (430)
430

>  <Formula> (430)
C43H51N3O11

>  <MolWeight> (430)
785.87854

>  <Cat> (430)
S1790

>  <Name> (430)
Rifaximin (Xifaxan)

>  <Synonyms> (430)
Rifacol, Fatroximin

>  <Target> (430)
DNA/RNA Synthesis

>  <Form> (430)
Free Base

>  <CAS> (430)
80621-81-4

>  <URL> (430)
http://www.selleckchem.com/products/Rifaximin(Xifaxan).html

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/03291913072D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 25 29  2  0  0  0  0
 27 30  1  1  0  0  0
 23 31  1  1  0  0  0
  5 32  1  1  0  0  0
M  END
>  <Mol_ID> (431)
431

>  <Formula> (431)
C25H38O5

>  <MolWeight> (431)
418.56622

>  <Cat> (431)
S1792

>  <Name> (431)
Simvastatin (Zocor)

>  <Synonyms> (431)
Simlup, Simcard, Simvacor, Simvoget, Zorced 

>  <Target> (431)
HMG-CoA Reductase

>  <Form> (431)
Free Base

>  <CAS> (431)
79902-63-9

>  <URL> (431)
http://www.selleckchem.com/products/Simvastatin(Zocor).html

$$$$
ALTACE (ramipril).cdx
csChFnd80/03291913072D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4618    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    8.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164    4.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1858    4.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8858    5.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9490    6.8597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1164    3.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0532    2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3321    3.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2391    8.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2023    9.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5659    8.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 16 15  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 19  1  6  0  0  0
 22 27  1  6  0  0  0
 24 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (432)
432

>  <Formula> (432)
C23H32N2O5

>  <MolWeight> (432)
416.51058

>  <Cat> (432)
S1793

>  <Name> (432)
Ramipril (Altace)

>  <Synonyms> (432)
Tritace

>  <Target> (432)
RAAS

>  <Form> (432)
Free Base

>  <CAS> (432)
87333-19-5

>  <URL> (432)
http://www.selleckchem.com/products/Ramipril(Altace).html

$$$$
FENOFIBRATE (MICRONIZED) (fenofibrate).cdx
csChFnd80/03291913072D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (433)
433

>  <Formula> (433)
C20H21ClO4

>  <MolWeight> (433)
360.83134

>  <Cat> (433)
S1794

>  <Name> (433)
Fenofibrate (Tricor, Trilipix)

>  <Synonyms> (433)
Antara, Fenoglide, Fibricor, Lipofen, Lofibra, Triglide 

>  <Target> (433)
NULL

>  <Form> (433)
Free Base

>  <CAS> (433)
49562-28-9

>  <URL> (433)
http://www.selleckchem.com/products/Fenofibrate(Tricor).html

$$$$
RANITIDINE (ranitidine).cdx
csChFnd80/03291913072D

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912    2.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3893    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910    3.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030    4.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3117    3.5905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5199    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9364    4.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    1.4905    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.3570    0.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695    2.1905    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.5695    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    4.2905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1201    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (434)
434

>  <Formula> (434)
C13H23ClN4O3S

>  <MolWeight> (434)
350.86472

>  <Cat> (434)
S1801

>  <Name> (434)
Ranitidine Hydrochloride

>  <Synonyms> (434)
AH19065

>  <Target> (434)
Histamine Receptor antagonist

>  <Form> (434)
Hydrochloride

>  <CAS> (434)
66357-59-3

>  <URL> (434)
http://www.selleckchem.com/products/Ranitidine-hydrochloride(Zantac).html

$$$$
Acipimox.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (435)
435

>  <Formula> (435)
C6H6N2O3

>  <MolWeight> (435)
154.12344

>  <Cat> (435)
S1806

>  <Name> (435)
Acipimox 

>  <Synonyms> (435)
K-9321, Olbemox, Olbetam

>  <Target> (435)
Others

>  <Form> (435)
Free Base

>  <CAS> (435)
51037-30-0

>  <URL> (435)
http://www.selleckchem.com/products/Acipimox.html

$$$$
Acyclovir.cdx
csChFnd80/03291913072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5611    5.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917    4.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7569    1.6179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0631    2.3673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6305    3.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5640    4.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5575    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (436)
436

>  <Formula> (436)
C8H11N5O3

>  <MolWeight> (436)
225.20464

>  <Cat> (436)
S1807

>  <Name> (436)
Acyclovir (Aciclovir)

>  <Synonyms> (436)
Aciclovir, Acycloguanosine, Zovirax 

>  <Target> (436)
Antifection

>  <Form> (436)
Free Base

>  <CAS> (436)
59277-89-3 

>  <URL> (436)
http://www.selleckchem.com/products/Acyclovir(Aciclovir).html

$$$$
ADALAT (nifedipine).cdx
csChFnd80/03291913072D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6247    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4019    5.2575    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.3884    4.2710    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7629    6.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (437)
437

>  <Formula> (437)
C17H18N2O6

>  <MolWeight> (437)
346.33462

>  <Cat> (437)
S1808

>  <Name> (437)
Nifedipine (Adalat)

>  <Synonyms> (437)
Anifed, Afeditab CR, Nifediac, Nifedical, Procardia 

>  <Target> (437)
Calcium Channel

>  <Form> (437)
Free Base

>  <CAS> (437)
21829-25-4

>  <URL> (437)
http://www.selleckchem.com/products/Nifedipine(Adalat).html

$$$$
Amiloride hydrochloride.cdx
csChFnd80/03291913072D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376    5.3651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  2  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (438)
438

>  <Formula> (438)
C6H9Cl2N7O

>  <MolWeight> (438)
266.08796

>  <Cat> (438)
S1811

>  <Name> (438)
Amiloride HCl

>  <Synonyms> (438)
N/A

>  <Target> (438)
Sodium Channel,Calcium Channel

>  <Form> (438)
Hydrochloride

>  <CAS> (438)
2016-88-8

>  <URL> (438)
http://www.selleckchem.com/products/Amiloride-hydrochloride(Midamor).html

$$$$
Baricitinib.cdx
csChFnd80/03291913072D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.7433    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688    1.1347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734    2.3899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907    2.1709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    3.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    4.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924    3.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    8.5566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    8.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    6.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    5.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    6.2928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    8.6905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968    6.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324    7.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1433    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1433    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1433    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5433    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2433    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  3  0  0  0  0
  3  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 20 21  2  0  0  0  0
 19 21  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 11 17  1  0  0  0  0
  3  8  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
>  <Mol_ID> (439)
439

>  <Formula> (439)
C16H17N7O2S

>  <MolWeight> (439)
371.41688

>  <Cat> (439)
S2851

>  <Name> (439)
Baricitinib (LY3009104)

>  <Synonyms> (439)
INCB 28050

>  <Target> (439)
JAK

>  <Form> (439)
Free Base

>  <CAS> (439)
1187594-09-7

>  <URL> (439)
http://www.selleckchem.com/products/baricitinib-ly3009104.html

$$$$
CTEP.cdx
csChFnd80/03291913072D

 27 29  0  0  0  0  0  0  0  0999 V2000
   13.2656    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9656    3.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3657    3.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3657    5.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4754    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 14 15  1  0  0  0  0
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 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (440)
440

>  <Formula> (440)
C19H13ClF3N3O

>  <MolWeight> (440)
391.7742296

>  <Cat> (440)
S2861

>  <Name> (440)
CTEP (RO4956371)

>  <Synonyms> (440)
N/A

>  <Target> (440)
GluR

>  <Form> (440)
Free Base

>  <CAS> (440)
871362-31-1

>  <URL> (440)
http://www.selleckchem.com/products/ctep.html

$$$$
CAPITROL (chloroxine).cdx
csChFnd80/03291913072D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  5 11  1  0  0  0  0
  2 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (441)
441

>  <Formula> (441)
C9H5Cl2NO

>  <MolWeight> (441)
214.0481

>  <Cat> (441)
S1839

>  <Name> (441)
Chloroxine

>  <Synonyms> (441)
Capitrol

>  <Target> (441)
Antifection

>  <Form> (441)
Free Base

>  <CAS> (441)
773-76-2

>  <URL> (441)
http://www.selleckchem.com/products/Chloroxine.html

$$$$
CEENU (lomustine).cdx
csChFnd80/03291913072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (442)
442

>  <Formula> (442)
C9H16ClN3O2

>  <MolWeight> (442)
233.69524

>  <Cat> (442)
S1840

>  <Name> (442)
Lomustine (CeeNU)

>  <Synonyms> (442)
CCNU 

>  <Target> (442)
DNA/RNA Synthesis

>  <Form> (442)
Free Base

>  <CAS> (442)
13010-47-4

>  <URL> (442)
http://www.selleckchem.com/products/Lomustine(CeeNU).html

$$$$
CHENIX (chenodiol).cdx
csChFnd80/03291913072D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    5.6950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.7326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8101    7.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    7.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    7.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    6.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    8.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  6  0  0  0
  8 19  1  6  0  0  0
  5 20  1  1  0  0  0
  4 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 17 24  1  6  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (443)
443

>  <Formula> (443)
C24H40O4

>  <MolWeight> (443)
392.572

>  <Cat> (443)
S1843

>  <Name> (443)
Chenodeoxycholic acid

>  <Synonyms> (443)
Chenodiol, Chenodesoxycholic acid, Chenocholic acid 

>  <Target> (443)
NULL

>  <Form> (443)
Free Base

>  <CAS> (443)
474-25-9 

>  <URL> (443)
http://www.selleckchem.com/products/Chenodeoxycholic-acid.html

$$$$
cimetidine.cdx
csChFnd80/03291913072D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.8200    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    3.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200    4.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    3.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    1.4307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9300    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4276    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
>  <Mol_ID> (444)
444

>  <Formula> (444)
C10H16N6S

>  <MolWeight> (444)
252.33924

>  <Cat> (444)
S1845

>  <Name> (444)
Cimetidine (Tagamet)

>  <Synonyms> (444)
Tagamet, SKF-92334, Tratul, Tametin, Dyspamet, Acinil 

>  <Target> (444)
NULL

>  <Form> (444)
Free Base

>  <CAS> (444)
51481-61-9

>  <URL> (444)
http://www.selleckchem.com/products/Cimetidine(Tagamet).html

$$$$
clemastine fumarate.cdx
csChFnd80/03291913072D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.2569    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    6.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    6.4325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8404    4.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9368    4.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0386    2.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    5.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    6.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    7.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    8.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    5.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
  8 17  1  1  0  0  0
  8 18  1  6  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 13 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (445)
445

>  <Formula> (445)
C25H30ClNO5

>  <MolWeight> (445)
459.9624

>  <Cat> (445)
S1847

>  <Name> (445)
Clemastine Fumarate

>  <Synonyms> (445)
Tavist, Agasten 

>  <Target> (445)
Histamine Receptor

>  <Form> (445)
Fumarate

>  <CAS> (445)
14976-57-9

>  <URL> (445)
http://www.selleckchem.com/products/Clemastine-Fumarate.html

$$$$
Daidzein.cdx
csChFnd80/03291913072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (446)
446

>  <Formula> (446)
C15H10O4

>  <MolWeight> (446)
254.2375

>  <Cat> (446)
S1849

>  <Name> (446)
Daidzein

>  <Synonyms> (446)
N/A

>  <Target> (446)
Others

>  <Form> (446)
Free Base

>  <CAS> (446)
486-66-8 

>  <URL> (446)
http://www.selleckchem.com/products/Daidzein.html

$$$$
Methylthiouracil.cdx
csChFnd80/03291913072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  2  0  0  0  0
  1  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (447)
447

>  <Formula> (447)
C5H6N2OS

>  <MolWeight> (447)
142.17894

>  <Cat> (447)
S3138

>  <Name> (447)
Methylthiouracil

>  <Synonyms> (447)
N/A

>  <Target> (447)
Others

>  <Form> (447)
Free Base

>  <CAS> (447)
20547

>  <URL> (447)
http://www.selleckchem.com/products/methylthiouracil.html

$$$$
LANIAZID (isoniazid).cdx
csChFnd80/03291913072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (448)
448

>  <Formula> (448)
C6H7N3O

>  <MolWeight> (448)
137.13928

>  <Cat> (448)
S1937

>  <Name> (448)
Isoniazid (Tubizid)

>  <Synonyms> (448)
Tubizid, Laniazid, Nydrazid, Isonicotinylhydrazine

>  <Target> (448)
Angiogenesis

>  <Form> (448)
Free Base

>  <CAS> (448)
54-85-3

>  <URL> (448)
http://www.selleckchem.com/products/Isoniazid(Tubizid).html

$$$$
LEXXEL (enalapril maleate).cdx
csChFnd80/03291913072D

 35 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    2.1776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2038    2.3062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1438    3.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4414    4.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0672    4.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4949    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8263    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4606    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1630    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5679    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2703    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5679    3.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1630    3.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6703    2.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0606    2.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 21 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 28 35  2  0  0  0  0
M  END
>  <Mol_ID> (449)
449

>  <Formula> (449)
C24H32N2O9

>  <MolWeight> (449)
492.51888

>  <Cat> (449)
S1941

>  <Name> (449)
Enalapril maleate (Vasotec)

>  <Synonyms> (449)
Glioten, Renitec 

>  <Target> (449)
Opioid Receptor

>  <Form> (449)
Maleate

>  <CAS> (449)
76095-16-4

>  <URL> (449)
http://www.selleckchem.com/products/Enalapril-maleate(Vasotec).html

$$$$
MENADIONE (menadione).cdx
csChFnd80/03291913072D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (450)
450

>  <Formula> (450)
C11H8O2

>  <MolWeight> (450)
172.18002

>  <Cat> (450)
S1949

>  <Name> (450)
Menadione

>  <Synonyms> (450)
Vitamin K3

>  <Target> (450)
DNA/RNA Synthesis,phosphatase

>  <Form> (450)
Free Base

>  <CAS> (450)
58-27-5

>  <URL> (450)
http://www.selleckchem.com/products/Menadione.html

$$$$
Metformin hydrochloride.cdx
csChFnd80/03291913072D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140    1.9976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (451)
451

>  <Formula> (451)
C4H12ClN5

>  <MolWeight> (451)
165.62458

>  <Cat> (451)
S1950

>  <Name> (451)
Metformin hydrochloride (Glucophage)

>  <Synonyms> (451)
Glucophage, Riomet, Diabex

>  <Target> (451)
Others

>  <Form> (451)
Hydrochloride

>  <CAS> (451)
1115-70-4

>  <URL> (451)
http://www.selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

$$$$
Methoxsalen.cdx
csChFnd80/03291913072D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (452)
452

>  <Formula> (452)
C12H8O4

>  <MolWeight> (452)
216.18952

>  <Cat> (452)
S1952

>  <Name> (452)
Methoxsalen (Oxsoralen)

>  <Synonyms> (452)
Xanthotoxin, Metoxaleno,  Dltasoralen, Meladinine, Uvadex

>  <Target> (452)
P450 (e.g. CYP17)

>  <Form> (452)
Free Base

>  <CAS> (452)
298-81-7

>  <URL> (452)
http://www.selleckchem.com/products/Methoxsalen(Oxsoralen).html

$$$$
MYSOLINE (primidone).cdx
csChFnd80/03291913072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    3.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  5 16  2  0  0  0  0
M  END
>  <Mol_ID> (453)
453

>  <Formula> (453)
C12H14N2O2

>  <MolWeight> (453)
218.25176

>  <Cat> (453)
S1965

>  <Name> (453)
Primidone (Mysoline)

>  <Synonyms> (453)
Mysoline, Neurosyn, Mylepsin

>  <Target> (453)
Sodium Channel

>  <Form> (453)
Free Base

>  <CAS> (453)
125-33-7

>  <URL> (453)
http://www.selleckchem.com/products/Primidone(Mysoline).html

$$$$
Nefiracetam.cdx
csChFnd80/03291913072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    2.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  2  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (454)
454

>  <Formula> (454)
C14H18N2O2

>  <MolWeight> (454)
246.30492

>  <Cat> (454)
S1969

>  <Name> (454)
Nefiracetam (Translon)

>  <Synonyms> (454)
DM 9384, Translon, DZL-221

>  <Target> (454)
GABA Receptor

>  <Form> (454)
Free Base

>  <CAS> (454)
77191-36-7

>  <URL> (454)
http://www.selleckchem.com/products/Nefiracetam(Translon).html

$$$$
Nicorandil.cdx
csChFnd80/03291913072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.9035    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (455)
455

>  <Formula> (455)
C8H9N3O4

>  <MolWeight> (455)
211.17476

>  <Cat> (455)
S1971

>  <Name> (455)
Nicorandil (Ikorel)

>  <Synonyms> (455)
SG-75

>  <Target> (455)
Potassium Channel

>  <Form> (455)
Free Base

>  <CAS> (455)
65141-46-0

>  <URL> (455)
http://www.selleckchem.com/products/Nicorandil(Ikorel).html

$$$$
PF 3716556.cdx
csChFnd80/03291913072D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.4038    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7975    1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6204    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0155    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  7 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 18  2  0  0  0  0
 20 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (456)
456

>  <Formula> (456)
C22H26N4O3

>  <MolWeight> (456)
394.46684

>  <Cat> (456)
S2222

>  <Name> (456)
PF 3716556

>  <Synonyms> (456)
N/A 

>  <Target> (456)
ATPase, Proton Pump

>  <Form> (456)
Free Base

>  <CAS> (456)
928774-43-0

>  <URL> (456)
http://www.selleckchem.com/products/PF-3716556.html

$$$$
PAMINE (methscopolamine bromide).cdx
csChFnd80/03291913072D

 28 30  0  0  0  0  0  0  0  0999 V2000
    7.4333    7.3555    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    2.2928    4.7304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9900    4.2187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5882    5.4844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8713    6.0431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2928    7.4943    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1568    5.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    4.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528    4.5934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.2892    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4974    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0810    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7057    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7099    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9181    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9181    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7057    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
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 10  3  1  0  0  0  0
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M  END
>  <Mol_ID> (457)
457

>  <Formula> (457)
C18H24BrNO4

>  <MolWeight> (457)
398.29146

>  <Cat> (457)
S1978

>  <Name> (457)
Methscopolamine (Pamine)

>  <Synonyms> (457)
N/A 

>  <Target> (457)
AChR

>  <Form> (457)
quaternary-N bromide salt

>  <CAS> (457)
155-41-9

>  <URL> (457)
http://www.selleckchem.com/products/Methscopolamine-bromide(Pamine).html

$$$$
PROPYLTHIOURACIL (propylthiouracil).cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
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    7.2578    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
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  8  9  1  0  0  0  0
  6 10  2  0  0  0  0
  4 11  2  0  0  0  0
M  END
>  <Mol_ID> (458)
458

>  <Formula> (458)
C7H10N2OS

>  <MolWeight> (458)
170.2321

>  <Cat> (458)
S1988

>  <Name> (458)
Propylthiouracil

>  <Synonyms> (458)
6-n-Propylthiouracil

>  <Target> (458)
Others

>  <Form> (458)
Free Base

>  <CAS> (458)
51-52-5

>  <URL> (458)
http://www.selleckchem.com/products/Propylthiouracil.html

$$$$
untitled.cdx
csChFnd80/03291913072D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.2788    9.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955    6.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 28  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (459)
459

>  <Formula> (459)
C23H23ClFNO5

>  <MolWeight> (459)
447.8838232

>  <Cat> (459)
S2001

>  <Name> (459)
Elvitegravir (GS-9137)

>  <Synonyms> (459)
N/A 

>  <Target> (459)
Integrase 

>  <Form> (459)
Free Base

>  <CAS> (459)
697761-98-1

>  <URL> (459)
http://www.selleckchem.com/products/Elvitegravir.html

$$$$
untitled.cdx
csChFnd80/03291913072D

 37 41  0  0  0  0  0  0  0  0999 V2000
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 30 34  1  0  0  0  0
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M  END
>  <Mol_ID> (460)
460

>  <Formula> (460)
C29H41F2N5O

>  <MolWeight> (460)
513.6655464

>  <Cat> (460)
S2003

>  <Name> (460)
Maraviroc

>  <Synonyms> (460)
UK-427857, Celsentri 

>  <Target> (460)
CCR5 

>  <Form> (460)
Free Base

>  <CAS> (460)
376348-65-1

>  <URL> (460)
http://www.selleckchem.com/products/Maraviroc.html

$$$$
Raltegravir.cdx
csChFnd80/03291913072D

 32 34  0  0  0  0  0  0  0  0999 V2000
    8.4446    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (461)
461

>  <Formula> (461)
C20H21FN6O5

>  <MolWeight> (461)
444.4163432

>  <Cat> (461)
S2005

>  <Name> (461)
Raltegravir (MK-0518)

>  <Synonyms> (461)
Isentress 

>  <Target> (461)
Integrase

>  <Form> (461)
Free Base

>  <CAS> (461)
518048-05-0

>  <URL> (461)
http://www.selleckchem.com/products/Raltegravir-(MK-0518).html

$$$$
pyrimethamine.cdx
csChFnd80/03291913072D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    6.0538    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (462)
462

>  <Formula> (462)
C12H13ClN4

>  <MolWeight> (462)
248.71142

>  <Cat> (462)
S2006

>  <Name> (462)
Pyrimethamine

>  <Synonyms> (462)
Daraprim

>  <Target> (462)
NULL

>  <Form> (462)
Free Base

>  <CAS> (462)
58-14-0

>  <URL> (462)
http://www.selleckchem.com/products/Pyrimethamine.html

$$$$
Sulindac.cdx
csChFnd80/03291913072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.1539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2539    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1539    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4539    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6490    1.2124    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   12.3466    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3466    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3611    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9306    3.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8902    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777    3.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9688    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    4.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5531    5.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5127    6.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1813    6.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8028    7.8031    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353    1.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    3.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    2.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (463)
463

>  <Formula> (463)
C20H17FO3S

>  <MolWeight> (463)
356.4105832

>  <Cat> (463)
S2007

>  <Name> (463)
Sulindac (Clinoril)

>  <Synonyms> (463)
Clinoril, Aflodac, Sulreuma

>  <Target> (463)
NULL

>  <Form> (463)
Free Base

>  <CAS> (463)
38194-50-2

>  <URL> (463)
http://www.selleckchem.com/products/Sulindac(Clinoril).html

$$$$
Sclareolide.cdx
csChFnd80/03291913072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.5495    2.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5495    1.3875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7620    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.7875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7620    3.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1868    3.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1868    4.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    4.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    3.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    0.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5868    3.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5492    2.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0620    4.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643    1.7975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495    3.9999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  2  1  0  0  0  0
 12 14  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  2 17  1  6  0  0  0
  6 18  1  6  0  0  0
  5 19  1  1  0  0  0
  1 20  1  1  0  0  0
M  END
>  <Mol_ID> (464)
464

>  <Formula> (464)
C16H26O2

>  <MolWeight> (464)
250.37644

>  <Cat> (464)
S2355

>  <Name> (464)
Sclareolide (Norambreinolide)

>  <Synonyms> (464)
Norambreinolide

>  <Target> (464)
Others

>  <Form> (464)
Free Base

>  <CAS> (464)
564-20-5

>  <URL> (464)
http://www.selleckchem.com/products/Sclareolide(Norambreinolide).html

$$$$
Shikimic acid.cdx
csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  1  0  0  0
M  END
>  <Mol_ID> (465)
465

>  <Formula> (465)
C7H10O5

>  <MolWeight> (465)
174.1513

>  <Cat> (465)
S2356

>  <Name> (465)
Shikimic acid (Shikimate)

>  <Synonyms> (465)
Shikimate, Bracken fern toxic component, L-Shikimic acid 

>  <Target> (465)
Others

>  <Form> (465)
Free Base

>  <CAS> (465)
138-59-0 

>  <URL> (465)
http://www.selleckchem.com/products/Shikimic-acid(Shikimate).html

$$$$
Silibinin.cdx
csChFnd80/03291913072D

 35 39  0  0  0  0  0  0  0  0999 V2000
    6.0538    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1159    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3284    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13  8  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  2  0  0  0  0
  2 22  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
  1 31  1  1  0  0  0
 31 32  1  0  0  0  0
 14 33  2  0  0  0  0
 18 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
>  <Mol_ID> (466)
466

>  <Formula> (466)
C25H22O10

>  <MolWeight> (466)
482.43618

>  <Cat> (466)
S2357

>  <Name> (466)
Silibinin (Silybin)

>  <Synonyms> (466)
Silybin

>  <Target> (466)
Others

>  <Form> (466)
Free Base

>  <CAS> (466)
22888-70-6

>  <URL> (466)
http://www.selleckchem.com/products/Silibinin(Silybin).html

$$$$
Silymarin.cdx
csChFnd80/03291913072D

 35 39  0  0  0  0  0  0  0  0999 V2000
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2927    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5927    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.8927    3.6331    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.9927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5927    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0927    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6927    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6903    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    7.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  3  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
  6 28  1  0  0  0  0
  1 29  1  0  0  0  0
 29 30  1  0  0  0  0
  7  8  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 33  2  0  0  0  0
 24 34  1  0  0  0  0
 26 35  1  0  0  0  0
M  END
>  <Mol_ID> (467)
467

>  <Formula> (467)
C25H22O10

>  <MolWeight> (467)
482.43618

>  <Cat> (467)
S2358

>  <Name> (467)
Silymarin (Silybin B)

>  <Synonyms> (467)
Silybin B, Silibinin B

>  <Target> (467)
NULL

>  <Form> (467)
Free Base

>  <CAS> (467)
65666-07-1

>  <URL> (467)
http://www.selleckchem.com/products/Silymarin(Silybin-B).html

$$$$
Sinomenine.cdx
csChFnd80/03291913072D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4207    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 12 19  2  0  0  0  0
 18 20  1  0  0  0  0
  9 21  1  6  0  0  0
  7 22  1  6  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
  8 25  1  6  0  0  0
M  END
>  <Mol_ID> (468)
468

>  <Formula> (468)
C19H23NO4

>  <MolWeight> (468)
329.39022

>  <Cat> (468)
S2359

>  <Name> (468)
Sinomenine (Cucoline)

>  <Synonyms> (468)
Cucoline, Kukoline, Coculine, Sabianine A 

>  <Target> (468)
Others

>  <Form> (468)
Free Base

>  <CAS> (468)
115-53-7

>  <URL> (468)
http://www.selleckchem.com/products/Sinomenine(Cucoline).html

$$$$
Synephrine.cdx
csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (469)
469

>  <Formula> (469)
C9H13NO2

>  <MolWeight> (469)
167.20502

>  <Cat> (469)
S2362

>  <Name> (469)
Synephrine (Oxedrine)

>  <Synonyms> (469)
Oxedrine, p-Synephrine, Sympatol, Parasympatol, Sympaethamine 

>  <Target> (469)
Androgen Receptor

>  <Form> (469)
Free Base

>  <CAS> (469)
34520

>  <URL> (469)
http://www.selleckchem.com/products/Synephrine(Oxedrine).html

$$$$
Tangeretin.cdx
csChFnd80/03291913072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.5605    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
  1 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 21  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (470)
470

>  <Formula> (470)
C20H20O7

>  <MolWeight> (470)
372.3686

>  <Cat> (470)
S2363

>  <Name> (470)
Tangeretin (Tangeritin)

>  <Synonyms> (470)
Tangeritin, Ponkanetin, Pentamethoxyflavone 

>  <Target> (470)
ROS

>  <Form> (470)
Free Base

>  <CAS> (470)
481-53-8

>  <URL> (470)
http://www.selleckchem.com/products/Tangeretin(Tangeritin).html

$$$$
Tanshinone I.cdx
csChFnd80/03291913072D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    0.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
  6 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (471)
471

>  <Formula> (471)
C18H12O3

>  <MolWeight> (471)
276.28608

>  <Cat> (471)
S2364

>  <Name> (471)
Tanshinone I

>  <Synonyms> (471)
N/A

>  <Target> (471)
Others

>  <Form> (471)
Free Base

>  <CAS> (471)
568-73-0

>  <URL> (471)
http://www.selleckchem.com/products/Tanshinone-I.html

$$$$
Tetrahydropapaverine hydrochloride.cdx
csChFnd80/03291913072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    1.1618    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (472)
472

>  <Formula> (472)
C20H26ClNO4

>  <MolWeight> (472)
379.87774

>  <Cat> (472)
S2367

>  <Name> (472)
Tetrahydropapaverine hydrochloride

>  <Synonyms> (472)
N/A

>  <Target> (472)
Hydroxylase

>  <Form> (472)
Hydrochloride

>  <CAS> (472)
1654280

>  <URL> (472)
http://www.selleckchem.com/products/Tetrahydropapaverine-hydrochloride.html

$$$$
Troxerutin.cdx
csChFnd80/03291913072D

 52 56  0  0  0  0  0  0  0  0999 V2000
    4.8371    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538   10.4976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413   11.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289   10.4976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 26 13  1  6  0  0  0
 26 27  1  0  0  0  0
 28 10  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
  6 33  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 38  1  6  0  0  0
 38 39  1  0  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 40  1  0  0  0  0
 30 46  1  6  0  0  0
 44 47  1  1  0  0  0
 42 48  1  1  0  0  0
 43 49  1  6  0  0  0
 41 50  1  1  0  0  0
 31 51  1  1  0  0  0
 29 52  1  1  0  0  0
M  END
>  <Mol_ID> (473)
473

>  <Formula> (473)
C33H42O19

>  <MolWeight> (473)
742.67518

>  <Cat> (473)
S2369

>  <Name> (473)
Troxerutin

>  <Synonyms> (473)
Trihydroxyethylrutin, Troxerutin

>  <Target> (473)
Thrombin

>  <Form> (473)
Free Base

>  <CAS> (473)
7085-55-4

>  <URL> (473)
http://www.selleckchem.com/products/Troxerutin.html

$$$$
Ursolic acid.cdx
csChFnd80/03291913072D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.5124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 19 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 22 28  1  1  0  0  0
 18 29  1  1  0  0  0
  9 30  1  1  0  0  0
  5 31  1  1  0  0  0
  2 32  1  1  0  0  0
  4 33  1  6  0  0  0
 10 34  1  6  0  0  0
 11 35  1  6  0  0  0
 21 36  1  6  0  0  0
M  END
>  <Mol_ID> (474)
474

>  <Formula> (474)
C30H48O3

>  <MolWeight> (474)
456.70032

>  <Cat> (474)
S2370

>  <Name> (474)
Ursolic acid (Malol)

>  <Synonyms> (474)
Malol, Prunol, Urson

>  <Target> (474)
Others

>  <Form> (474)
Free Base

>  <CAS> (474)
77-52-1

>  <URL> (474)
http://www.selleckchem.com/products/Ursolic-acid(Malol).html

$$$$
Vanillylacetone.cdx
csChFnd80/03291913072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (475)
475

>  <Formula> (475)
C11H14O3

>  <MolWeight> (475)
194.22706

>  <Cat> (475)
S2371

>  <Name> (475)
Vanillylacetone

>  <Synonyms> (475)
N/A

>  <Target> (475)
Others

>  <Form> (475)
Free Base

>  <CAS> (475)
122-48-5

>  <URL> (475)
http://www.selleckchem.com/products/Vanillylacetone.html

$$$$
Xanthone.cdx
csChFnd80/03291913072D

 15 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  2  0  0  0  0
M  END
>  <Mol_ID> (476)
476

>  <Formula> (476)
C13H8O2

>  <MolWeight> (476)
196.20142

>  <Cat> (476)
S2372

>  <Name> (476)
Xanthone (Genicide)

>  <Synonyms> (476)
Genicide, Benzophenone oxide, Diphenylene ketone oxide 

>  <Target> (476)
Others

>  <Form> (476)
Free Base

>  <CAS> (476)
90-47-1 

>  <URL> (476)
http://www.selleckchem.com/products/Xanthone(Genicide).html

$$$$
Yohimbine hydrochloride.cdx
csChFnd80/03291913072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.4388    4.7859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    5.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    6.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    6.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    5.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    7.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    7.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408    5.3177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.1755    2.3636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5449    2.0726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4817    3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0491    4.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6132    5.7723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    4.3277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7529    2.7052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9760    0.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2420    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8773    1.6169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632    1.4463    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  3  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 16 22  1  1  0  0  0
 10 23  1  6  0  0  0
 15 24  1  6  0  0  0
 19 25  1  6  0  0  0
 18 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (477)
477

>  <Formula> (477)
C21H27ClN2O3

>  <MolWeight> (477)
390.90368

>  <Cat> (477)
S2373

>  <Name> (477)
Yohimbine hydrochloride (Antagonil)

>  <Synonyms> (477)
Antagonil, Yohimbe, Aphrodine hydrochloride, Yohimbine monohydrochloride 

>  <Target> (477)
NULL

>  <Form> (477)
Hydrochloride

>  <CAS> (477)
65-19-0 

>  <URL> (477)
http://www.selleckchem.com/products/Yohimbine-hydrochloride(Antagonil).html

$$$$
5-HTP.cdx
csChFnd80/03291913072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4622    4.8963    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8933    6.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598    7.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579    6.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975    4.6062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (478)
478

>  <Formula> (478)
C11H12N2O3

>  <MolWeight> (478)
220.22458

>  <Cat> (478)
S2374

>  <Name> (478)
5-hydroxytryptophan (5-HTP)

>  <Synonyms> (478)
N/A 

>  <Target> (478)
Others

>  <Form> (478)
Free Base

>  <CAS> (478)
56-69-9

>  <URL> (478)
http://www.selleckchem.com/products/5-hydroxytryptophan(5-HTP).html

$$$$
Aloin.cdx
csChFnd80/03291913072D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.6903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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 10 11  1  0  0  0  0
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 12  7  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 12  1  0  0  0  0
  6 21  1  1  0  0  0
  4 22  1  1  0  0  0
  3 23  1  1  0  0  0
  7 24  1  1  0  0  0
  5 25  1  6  0  0  0
  1 26  1  6  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 32  2  0  0  0  0
M  END
>  <Mol_ID> (479)
479

>  <Formula> (479)
C21H22O9

>  <MolWeight> (479)
418.39398

>  <Cat> (479)
S2375 

>  <Name> (479)
Aloin (Barbaloin)

>  <Synonyms> (479)
Barbaloin

>  <Target> (479)
Tyrosinase

>  <Form> (479)
Free Base

>  <CAS> (479)
1415-73-2 

>  <URL> (479)
http://www.selleckchem.com/products/Aloin(Barbaloin).html

$$$$
Ammonium Glycyrrhizinate.cdx
csChFnd80/03291913072D

 64 69  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1201    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.7575    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 23 24  1  0  0  0  0
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 20 25  1  6  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
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  1 32  1  1  0  0  0
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 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 13 36  2  0  0  0  0
  9 37  1  1  0  0  0
 12 38  1  1  0  0  0
 17 39  1  1  0  0  0
 24 40  1  1  0  0  0
 26 41  1  1  0  0  0
 28 42  1  1  0  0  0
 11 43  1  6  0  0  0
 18 44  1  6  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 27 47  1  6  0  0  0
 41 48  1  0  0  0  0
 41 49  2  0  0  0  0
 29 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 55 57  1  6  0  0  0
 53 58  1  6  0  0  0
 54 59  1  1  0  0  0
 52 60  1  1  0  0  0
 57 61  2  0  0  0  0
 57 62  1  0  0  0  0
 51 63  1  1  0  0  0
M  END
>  <Mol_ID> (480)
480

>  <Formula> (480)
C42H65NO16

>  <MolWeight> (480)
839.9626

>  <Cat> (480)
S2376

>  <Name> (480)
Ammonium Glycyrrhizinate (AMGZ)

>  <Synonyms> (480)
AMGZ

>  <Target> (480)
Dehydrogenase

>  <Form> (480)
Glycyrrhizic acid salt

>  <CAS> (480)
1407-03-0

>  <URL> (480)
http://www.selleckchem.com/products/Ammonium-Glycyrrhizinate(AMGZ).html

$$$$
Biochanin A.cdx
csChFnd80/03291913072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (481)
481

>  <Formula> (481)
C16H12O5

>  <MolWeight> (481)
284.26348

>  <Cat> (481)
S2377

>  <Name> (481)
Biochanin A (4-Methylgenistein)

>  <Synonyms> (481)
4-Methylgenistein

>  <Target> (481)
FAAH

>  <Form> (481)
Free Base

>  <CAS> (481)
491-80-5

>  <URL> (481)
http://www.selleckchem.com/products/Biochanin-A(4-Methylgenistein).html

$$$$
Butylscopolamine bromide.cdx
csChFnd80/03291913072D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.5396    6.5698    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    8.4722    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4722    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8970    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8970    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0999    5.4760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7970    4.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3953    6.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6783    6.7887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0999    8.2398    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.9638    6.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    4.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6783    7.7616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550    7.5830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908    3.6295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    4.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4679    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874    8.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498   10.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   11.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   12.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    9.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19  8  1  6  0  0  0
 14 20  1  6  0  0  0
 13 21  1  6  0  0  0
 12 22  1  6  0  0  0
 11 23  1  1  0  0  0
 10 24  1  1  0  0  0
  9 25  2  0  0  0  0
 24 26  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <Mol_ID> (482)
482

>  <Formula> (482)
C21H30BrNO4

>  <MolWeight> (482)
440.3712

>  <Cat> (482)
S2378

>  <Name> (482)
Butylscopolamine bromide (Scopolamine butylb

>  <Synonyms> (482)
Scopolamine butylbromide, Butylhyoscine

>  <Target> (482)
Others

>  <Form> (482)
Bromide

>  <CAS> (482)
149-64-4

>  <URL> (482)
http://www.selleckchem.com/products/Butylscopolamine-bromide(Scopolamine-butylbromide).html

$$$$
Dioscin.cdx
csChFnd80/03291913072D

 69 77  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    7.5097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.8097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    9.6097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    6.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.5097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    9.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.8097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.5097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    8.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    6.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.5097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    7.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1201    9.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    7.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5450    9.6097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9699    9.6097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   15.7575   11.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450   11.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3014    9.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4557   12.1424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1243   12.5750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7347   11.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8673   12.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7210   13.7882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4420   14.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3094   13.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8497   14.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699   12.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575   10.3049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326   10.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   11.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  3 48  1  1  0  0  0
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 11 50  1  6  0  0  0
 50 51  1  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
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 56 51  1  0  0  0  0
 52 57  1  1  0  0  0
 53 58  1  1  0  0  0
 55 59  1  1  0  0  0
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  2 61  1  6  0  0  0
 54 62  1  6  0  0  0
 12 63  1  6  0  0  0
 25 64  1  6  0  0  0
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 35 66  1  6  0  0  0
 32 67  1  6  0  0  0
 31 68  1  6  0  0  0
 45 69  1  0  0  0  0
M  END
>  <Mol_ID> (483)
483

>  <Formula> (483)
C45H72O16

>  <MolWeight> (483)
869.04358

>  <Cat> (483)
S2379

>  <Name> (483)
Dioscin (Collettiside III)

>  <Synonyms> (483)
Collettiside III, CCRIS 4123 

>  <Target> (483)
Others

>  <Form> (483)
Free Base

>  <CAS> (483)
19057-60-4 

>  <URL> (483)
http://www.selleckchem.com/products/Dioscin(Collettiside-III).html

$$$$
Diosmetin.cdx
csChFnd80/03291913072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (484)
484

>  <Formula> (484)
C16H12O6

>  <MolWeight> (484)
300.26288

>  <Cat> (484)
S2380

>  <Name> (484)
Diosmetin (Luteolin 4-methyl ether)

>  <Synonyms> (484)
Luteolin 4-methyl ether

>  <Target> (484)
P450 (e.g. CYP17)

>  <Form> (484)
Free Base

>  <CAS> (484)
520-34-3

>  <URL> (484)
http://www.selleckchem.com/products/Diosmetin(Luteolin-4-methyl-ether).html

$$$$
D-Mannitol.cdx
csChFnd80/03291913072D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  3  9  1  6  0  0  0
  6 10  1  6  0  0  0
  4 11  1  1  0  0  0
  5 12  1  1  0  0  0
M  END
>  <Mol_ID> (485)
485

>  <Formula> (485)
C6H14O6

>  <MolWeight> (485)
182.17176

>  <Cat> (485)
S2381 

>  <Name> (485)
D-Mannitol (Osmitrol)

>  <Synonyms> (485)
Mannitol, Osmitrol, Osmofundin

>  <Target> (485)
Others

>  <Form> (485)
Free Base

>  <CAS> (485)
69-65-8 

>  <URL> (485)
http://www.selleckchem.com/products/D-Mannitol(Osmitrol).html

$$$$
Gastrodin.cdx
csChFnd80/03291913072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
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  2  9  1  1  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 18  1  6  0  0  0
  3 19  1  6  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (486)
486

>  <Formula> (486)
C13H18O7

>  <MolWeight> (486)
286.27782

>  <Cat> (486)
S2383

>  <Name> (486)
Gastrodin (Gastrodine)

>  <Synonyms> (486)
Gastrodine

>  <Target> (486)
Others

>  <Form> (486)
Free Base

>  <CAS> (486)
62499-27-8 

>  <URL> (486)
http://www.selleckchem.com/products/Gastrodin(Gastrodine).html

$$$$
Hematoxylin.cdx
csChFnd80/03291913072D

 23 26  0  0  0  0  0  0  0  0999 V2000
    5.5036    4.5325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5036    3.1325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7161    2.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9285    4.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7161    1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9285    0.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1409    1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1409    2.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722    4.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722    2.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9569    3.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  1  0  0  0  0
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 13  2  1  0  0  0  0
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 10 20  1  0  0  0  0
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  1 22  1  6  0  0  0
  2 23  1  6  0  0  0
M  END
>  <Mol_ID> (487)
487

>  <Formula> (487)
C16H14O6

>  <MolWeight> (487)
302.27876

>  <Cat> (487)
S2384

>  <Name> (487)
Hematoxylin (Hydroxybrazilin)

>  <Synonyms> (487)
Hydroxybrazilin, Natural Black 1

>  <Target> (487)
Others

>  <Form> (487)
Free Base

>  <CAS> (487)
517-28-2

>  <URL> (487)
http://www.selleckchem.com/products/Hematoxylin(Hydroxybrazilin).html

$$$$
Hordenine.cdx
csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (488)
488

>  <Formula> (488)
C10H15NO

>  <MolWeight> (488)
165.2322

>  <Cat> (488)
S2385

>  <Name> (488)
Hordenine

>  <Synonyms> (488)
N,N-dimethyl-4-hydroxyphenylethylamine 

>  <Target> (488)
Antifection

>  <Form> (488)
Free Base

>  <CAS> (488)
539-15-1 

>  <URL> (488)
http://www.selleckchem.com/products/Hordenine.html

$$$$
Indirubin.cdx
csChFnd80/03291913072D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    8.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    5.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    7.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    8.1635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    7.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19 14  1  0  0  0  0
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M  END
>  <Mol_ID> (489)
489

>  <Formula> (489)
C16H10N2O2

>  <MolWeight> (489)
262.2628

>  <Cat> (489)
S2386

>  <Name> (489)
Indirubin

>  <Synonyms> (489)
N/A

>  <Target> (489)
GSK-3

>  <Form> (489)
Free Base

>  <CAS> (489)
479-41-4 

>  <URL> (489)
http://www.selleckchem.com/products/Indirubin.html

$$$$

csChFnd80/03291913072D

 46 51  0  0  0  0  0  0  0  0999 V2000
    2.2778    9.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4903   10.0620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.1878    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1016   12.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   11.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4382    6.8391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0840    8.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5424    7.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    9.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   10.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5632    3.0474    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
  5 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  6  0  0  0
  3 15  1  0  0  0  0
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 16 17  1  0  0  0  0
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 17 19  2  0  0  0  0
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 23 17  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  0  0  0  0
  9 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  7 32  1  0  0  0  0
 28 33  1  6  0  0  0
  9 34  1  1  0  0  0
 29 35  1  1  0  0  0
 31 36  1  1  0  0  0
 36 37  1  0  0  0  0
  6 38  1  6  0  0  0
 38 39  1  0  0  0  0
  4 40  1  1  0  0  0
  7 41  1  1  0  0  0
  8 42  1  1  0  0  0
 33 43  1  0  0  0  0
 13 44  1  0  0  0  0
 44 45  1  0  0  0  0
 11 12  1  6  0  0  0
M  END
>  <Mol_ID> (490)
490

>  <Formula> (490)
C32H45BrN2O8

>  <MolWeight> (490)
665.6123

>  <Cat> (490)
S2387

>  <Name> (490)
Lappaconite Hydrobromide

>  <Synonyms> (490)
N/A

>  <Target> (490)
Others

>  <Form> (490)
Hydrobromide

>  <CAS> (490)
97792-45-5 

>  <URL> (490)
http://www.selleckchem.com/products/Lappaconite-Hydrobromide.html

$$$$
Polydatin.cdx
csChFnd80/03291913072D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
  6 24  1  1  0  0  0
  2 25  1  1  0  0  0
  1 26  1  6  0  0  0
  3 27  1  6  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (491)
491

>  <Formula> (491)
C20H22O8

>  <MolWeight> (491)
390.38388

>  <Cat> (491)
S2390

>  <Name> (491)
Polydatin(Piceid)

>  <Synonyms> (491)
Piceid, 3,4,5-Tsg, 3,4,5-Trihydroxystilbene-3-beta-monoglucoside 

>  <Target> (491)
Phospholipase (e.g. PLA)

>  <Form> (491)
Free Base

>  <CAS> (491)
65914-17-2

>  <URL> (491)
http://www.selleckchem.com/products/Polydatin(Piceid).html

$$$$
Quercetin.cdx
csChFnd80/03291913072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (492)
492

>  <Formula> (492)
C15H10O7

>  <MolWeight> (492)
302.2357

>  <Cat> (492)
S2391

>  <Name> (492)
Quercetin (Sophoretin)

>  <Synonyms> (492)
Meletin, Quercetine

>  <Target> (492)
PI3K, PKC, Src, Sirtuin

>  <Form> (492)
Free Base

>  <CAS> (492)
117-39-5

>  <URL> (492)
http://www.selleckchem.com/products/Quercetin(Sophoretin).html

$$$$
Sesamin.cdx
csChFnd80/03291913072D

 28 33  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9999    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0403    3.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4709    4.3133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0786    4.1670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7620    5.6827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5495    6.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    5.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6911    4.0211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8584    4.4591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365    6.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1691    5.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4481    5.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5944    7.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4618    8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1828    7.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7270    5.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    6.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9638    7.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
 10  5  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
 14 18  1  6  0  0  0
 13 19  1  6  0  0  0
 15 20  1  6  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (493)
493

>  <Formula> (493)
C20H18O6

>  <MolWeight> (493)
354.35332

>  <Cat> (493)
S2392

>  <Name> (493)
Sesamin (Fagarol)

>  <Synonyms> (493)
Fagarol, Sezamin

>  <Target> (493)
Others

>  <Form> (493)
Free Base

>  <CAS> (493)
607-80-7

>  <URL> (493)
http://www.selleckchem.com/products/Sesamin(Fagarol).html

$$$$
Sorbitol.cdx
csChFnd80/03291913072D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  1  0  0  0
  5 11  1  1  0  0  0
  6 12  1  1  0  0  0
M  END
>  <Mol_ID> (494)
494

>  <Formula> (494)
C6H14O6

>  <MolWeight> (494)
182.17176

>  <Cat> (494)
S2393

>  <Name> (494)
Sorbitol (Glucitol)

>  <Synonyms> (494)
Glucitol 

>  <Target> (494)
Others

>  <Form> (494)
Free Base

>  <CAS> (494)
50-70-4 

>  <URL> (494)
http://www.selleckchem.com/products/Sorbitol(Glucitol).html

$$$$
Naringenin.cdx
csChFnd80/03291913072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (495)
495

>  <Formula> (495)
C15H12O5

>  <MolWeight> (495)
272.25278

>  <Cat> (495)
S2394

>  <Name> (495)
Naringenin

>  <Synonyms> (495)
N/A

>  <Target> (495)
P450

>  <Form> (495)
Free Base

>  <CAS> (495)
480-41-1

>  <URL> (495)
http://www.selleckchem.com/products/Naringenin.html

$$$$
Salidroside.cdx
csChFnd80/03291913072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  6  0  0  0
  4 20  1  6  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (496)
496

>  <Formula> (496)
C14H20O7

>  <MolWeight> (496)
300.3044

>  <Cat> (496)
S2396

>  <Name> (496)
Salidroside (Rhodioloside)

>  <Synonyms> (496)
Rhodioloside

>  <Target> (496)
Others

>  <Form> (496)
Free Base

>  <CAS> (496)
10338-51-9

>  <URL> (496)
http://www.selleckchem.com/products/Salidroside-Rhodioloside.html

$$$$
Palmatine hydrochloride.cdx
csChFnd80/03291913072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402    0.4472    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (497)
497

>  <Formula> (497)
C21H22ClNO4

>  <MolWeight> (497)
387.85668

>  <Cat> (497)
S2397

>  <Name> (497)
Palmatine chloride

>  <Synonyms> (497)
Palmatine hydrochloride

>  <Target> (497)
Others

>  <Form> (497)
Chloride

>  <CAS> (497)
10605-02-4

>  <URL> (497)
http://www.selleckchem.com/products/Palmatine-chloride.html

$$$$
TRANCOPAL (chlormezanone).cdx
csChFnd80/03291913072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538    0.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    0.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
  9 16  2  0  0  0  0
  9 17  2  0  0  0  0
M  END
>  <Mol_ID> (498)
498

>  <Formula> (498)
C11H12ClNO3S

>  <MolWeight> (498)
273.73588

>  <Cat> (498)
S2021

>  <Name> (498)
Chlormezanone (Trancopal)

>  <Synonyms> (498)
Trancopal

>  <Target> (498)
Others

>  <Form> (498)
Free Base

>  <CAS> (498)
80-77-3

>  <URL> (498)
http://www.selleckchem.com/products/Chlormezanone(Trancopal).html

$$$$
dextrose.cdx
csChFnd80/03291913072D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  1  0  0  0
  5 10  1  1  0  0  0
  6 11  1  1  0  0  0
  7 12  2  0  0  0  0
M  END
>  <Mol_ID> (499)
499

>  <Formula> (499)
C6H12O6

>  <MolWeight> (499)
180.15588

>  <Cat> (499)
S2123

>  <Name> (499)
Dextrose (D-glucose)

>  <Synonyms> (499)
D-glucose, Grape sugar 

>  <Target> (499)
Others

>  <Form> (499)
Free Base

>  <CAS> (499)
50-99-7

>  <URL> (499)
http://www.selleckchem.com/products/Dextrose(D-glucose).html

$$$$
XYLO-PFAN (xylose).cdx
csChFnd80/03291913072D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  6  0  0  0
  4 10  1  6  0  0  0
M  END
>  <Mol_ID> (500)
500

>  <Formula> (500)
C5H10O5

>  <MolWeight> (500)
150.1299

>  <Cat> (500)
S2124

>  <Name> (500)
Xylose

>  <Synonyms> (500)
N/A

>  <Target> (500)
Others

>  <Form> (500)
Free Base

>  <CAS> (500)
25990-60-7

>  <URL> (500)
http://www.selleckchem.com/products/Xylose.html

$$$$
mestranol.cdx
csChFnd80/03291913072D

 26 29  0  0  0  0  0  0  0  0999 V2000
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
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  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 17 24  1  1  0  0  0
 10 25  1  6  0  0  0
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M  END
>  <Mol_ID> (501)
501

>  <Formula> (501)
C21H26O2

>  <MolWeight> (501)
310.42994

>  <Cat> (501)
S2125

>  <Name> (501)
Mestranol

>  <Synonyms> (501)
N/A

>  <Target> (501)
NULL

>  <Form> (501)
Free Base

>  <CAS> (501)
72-33-3

>  <URL> (501)
http://www.selleckchem.com/products/Mestranol.html

$$$$
Naftopidil.cdx
csChFnd80/03291913072D

 29 32  0  0  0  0  0  0  0  0999 V2000
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   14.6757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5781    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 21 15  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (502)
502

>  <Formula> (502)
C24H28N2O3

>  <MolWeight> (502)
392.49072

>  <Cat> (502)
S2126

>  <Name> (502)
Naftopidil (Flivas)

>  <Synonyms> (502)
KT-611, BM-15275 

>  <Target> (502)
Adrenergic Receptor

>  <Form> (502)
Free Base

>  <CAS> (502)
57149-07-2

>  <URL> (502)
http://www.selleckchem.com/products/Naftopidil(Flivas).html

$$$$
S-(+)-Rolipram.cdx
csChFnd80/03291913072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.6538    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4456    4.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4456    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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 15  4  1  6  0  0  0
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 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (503)
503

>  <Formula> (503)
C16H21NO3

>  <MolWeight> (503)
275.34284

>  <Cat> (503)
S2127

>  <Name> (503)
S-(+)-Rolipram

>  <Synonyms> (503)
N/A

>  <Target> (503)
PDE

>  <Form> (503)
Free Base

>  <CAS> (503)
85416-73-5

>  <URL> (503)
http://www.selleckchem.com/products/sRolipram.html

$$$$
Atropine sulfate monohydrate.cdx
csChFnd80/03291913072D

 52 54  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (504)
504

>  <Formula> (504)
C34H50N2O11S

>  <MolWeight> (504)
694.8326

>  <Cat> (504)
S2130

>  <Name> (504)
Atropine sulfate monohydrate

>  <Synonyms> (504)
Tropine 

>  <Target> (504)
AChR

>  <Form> (504)
Sulfate monohydrate

>  <CAS> (504)
5908-99-6

>  <URL> (504)
http://www.selleckchem.com/products/Atropine-sulfate-monohydrate.html

$$$$
Roflumilast.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (505)
505

>  <Formula> (505)
C17H14Cl2F2N2O3

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S2131

>  <Name> (505)
Roflumilast (Daxas)

>  <Synonyms> (505)
Daxas

>  <Target> (505)
PDE

>  <Form> (505)
Free Base

>  <CAS> (505)
162401-32-3

>  <URL> (505)
http://www.selleckchem.com/products/Roflumilast(Daxas).html

$$$$
E7080.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (506)
506

>  <Formula> (506)
C21H19ClN4O4

>  <MolWeight> (506)
426.85296

>  <Cat> (506)
S1164 

>  <Name> (506)
E7080 (Lenvatinib)

>  <Synonyms> (506)
N/A

>  <Target> (506)
VEGFR

>  <Form> (506)
Free Base

>  <CAS> (506)
417716-92-8

>  <URL> (506)
http://www.selleckchem.com/products/E7080.html

$$$$
AZD8330.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (507)
507

>  <Formula> (507)
C16H17FIN3O4

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461.2267532

>  <Cat> (507)
S2134

>  <Name> (507)
AZD8330

>  <Synonyms> (507)
N/A 

>  <Target> (507)
MEK

>  <Form> (507)
Free Base

>  <CAS> (507)
869357-68-6

>  <URL> (507)
http://www.selleckchem.com/products/AZD8330(ARRY-424704).html

$$$$
Biotin.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (508)
508

>  <Formula> (508)
C10H16N2O3S

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244.31064

>  <Cat> (508)
S3130

>  <Name> (508)
Biotin (Vitamin B7)

>  <Synonyms> (508)
N/A

>  <Target> (508)
Vitamin

>  <Form> (508)
Free Base

>  <CAS> (508)
58-85-5

>  <URL> (508)
http://www.selleckchem.com/products/biotin-vitamin-b7.html

$$$$
Ethynodiol diacetate.cdx
csChFnd80/03291913072D

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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
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 12 21  1  1  0  0  0
 22 23  3  0  0  0  0
 17 22  1  0  0  0  0
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 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
M  END
>  <Mol_ID> (509)
509

>  <Formula> (509)
C24H32O4

>  <MolWeight> (509)
384.50848

>  <Cat> (509)
S3160

>  <Name> (509)
Ethynodiol diacetate

>  <Synonyms> (509)
N/A 

>  <Target> (509)
Estrogen/progestogen Receptor

>  <Form> (509)
Free Base

>  <CAS> (509)
297-76-7

>  <URL> (509)
http://www.selleckchem.com/products/ethynodiol-diacetate.html

$$$$
Atomoxetine hydrochloride.cdx
csChFnd80/03291913072D

 20 20  0  0  0  0  0  0  0  0999 V2000
    6.3000    0.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.7745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0000    1.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5920    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  3  5  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 11 12  1  0  0  0  0
  3 11  1  1  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (510)
510

>  <Formula> (510)
C17H22ClNO

>  <MolWeight> (510)
291.81568

>  <Cat> (510)
S3175

>  <Name> (510)
Atomoxetine HCl

>  <Synonyms> (510)
N/A 

>  <Target> (510)
5-HT Receptor

>  <Form> (510)
hydrochloride

>  <CAS> (510)
82248-59-7

>  <URL> (510)
http://www.selleckchem.com/products/atomoxetine-hydrochloride.html

$$$$
BRL54443.cdx
csChFnd80/03291913072D

 17 19  0  0  0  0  0  0  0  0999 V2000
    7.4394    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5180    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7305    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9429    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7305    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    2.1522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    3.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    2.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714    0.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 13  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <Mol_ID> (511)
511

>  <Formula> (511)
C14H18N2O

>  <MolWeight> (511)
230.30552

>  <Cat> (511)
S2852

>  <Name> (511)
BRL 54443

>  <Synonyms> (511)
N/A 

>  <Target> (511)
5-HT Receptor

>  <Form> (511)
Free Base

>  <CAS> (511)
57477-39-1

>  <URL> (511)
http://www.selleckchem.com/products/brl-54443.html

$$$$
GSK 1292263.cdx
csChFnd80/03291913072D

 32 35  0  0  0  0  0  0  0  0999 V2000
   15.0436    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181    3.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9115    3.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2373    2.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9629    0.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3695    0.8995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4501    2.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1757    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5823    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2563    2.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5309    3.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1243    3.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6558    2.2418    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.6855    0.8421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6263    3.6411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0553    2.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8378    2.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1124    3.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8996    3.1384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6254    1.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0318    1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7058    3.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804    4.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5739    4.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3961    2.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435    1.9340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930    3.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918    1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  1  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12  7  2  0  0  0  0
 14 13  2  0  0  0  0
 15 13  2  0  0  0  0
 13 16  1  0  0  0  0
 10 13  1  0  0  0  0
  1  7  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 19  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
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 29 25  1  0  0  0  0
 31 30  1  0  0  0  0
 30 32  1  0  0  0  0
 27 30  1  0  0  0  0
 19 29  1  0  0  0  0
 18 22  1  0  0  0  0
 17 18  1  0  0  0  0
  4 17  1  0  0  0  0
M  END
>  <Mol_ID> (512)
512

>  <Formula> (512)
C23H28N4O4S

>  <MolWeight> (512)
456.55782

>  <Cat> (512)
S2149

>  <Name> (512)
GSK1292263

>  <Synonyms> (512)
N/A

>  <Target> (512)
GPR 

>  <Form> (512)
Free Base

>  <CAS> (512)
1032823-75-8

>  <URL> (512)
http://www.selleckchem.com/products/GSK1292263.html

$$$$
Methenamine.cdx
csChFnd80/03291913072D

 10 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547    1.6899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.3623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1923    3.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400    3.4046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
>  <Mol_ID> (513)
513

>  <Formula> (513)
C6H12N4

>  <MolWeight> (513)
140.18628

>  <Cat> (513)
S3139

>  <Name> (513)
Methenamine (Mandelamine)

>  <Synonyms> (513)
N/A 

>  <Target> (513)
Antifection

>  <Form> (513)
Free Base

>  <CAS> (513)
100-97-0 

>  <URL> (513)
http://www.selleckchem.com/products/methenamine-mandelamine.html

$$$$
Moguisteine.cdx
csChFnd80/03291913072D

 23 24  0  0  0  0  0  0  0  0999 V2000
   11.2870    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2870    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7204    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5037    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5037    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6497    2.1024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3663    2.6739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4263    1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0752    4.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1156    4.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7034    3.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3315    3.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (514)
514

>  <Formula> (514)
C16H21NO5S

>  <MolWeight> (514)
339.40664

>  <Cat> (514)
S3104

>  <Name> (514)
Moguisteine

>  <Synonyms> (514)
N/A 

>  <Target> (514)
Others

>  <Form> (514)
Free Base

>  <CAS> (514)
119637-67-1

>  <URL> (514)
http://www.selleckchem.com/products/moguisteine.html

$$$$
Nadifloxacin.cdx
csChFnd80/03291913072D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.7006    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   10.9119    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1243    0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
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  1 11  2  0  0  0  0
 14 15  2  0  0  0  0
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 19 20  1  0  0  0  0
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M  END
>  <Mol_ID> (515)
515

>  <Formula> (515)
C19H21FN2O4

>  <MolWeight> (515)
360.3794432

>  <Cat> (515)
S3105

>  <Name> (515)
Nadifloxacin

>  <Synonyms> (515)
Nadixa 

>  <Target> (515)
Antifection

>  <Form> (515)
Free Base

>  <CAS> (515)
124858-35-1

>  <URL> (515)
http://www.selleckchem.com/products/nadifloxacin.html

$$$$
Amitriptyline hydrochloride.cdx
csChFnd80/03291913072D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.1550    1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  9  2  0  0  0  0
M  END
>  <Mol_ID> (516)
516

>  <Formula> (516)
C20H24ClN

>  <MolWeight> (516)
313.86426

>  <Cat> (516)
S3183

>  <Name> (516)
Amitriptyline HCl 

>  <Synonyms> (516)
N/A 

>  <Target> (516)
5-HT Receptor

>  <Form> (516)
hydrochloride

>  <CAS> (516)
549-18-8

>  <URL> (516)
http://www.selleckchem.com/products/amitriptyline-hydrochloride.html

$$$$
LDE225.cdx
csChFnd80/03291913072D

 35 38  0  0  0  0  0  0  0  0999 V2000
   11.1830    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (517)
517

>  <Formula> (517)
C26H26F3N3O3

>  <MolWeight> (517)
485.4981496

>  <Cat> (517)
S2151

>  <Name> (517)
LDE225 (NVP-LDE225, Erismodegib)

>  <Synonyms> (517)
N/A 

>  <Target> (517)
Smoothened

>  <Form> (517)
Free Base

>  <CAS> (517)
956697-53-3

>  <URL> (517)
http://www.selleckchem.com/products/LDE225(NVP-LDE225).html

$$$$
Dabigatran etexilate.cdx
csChFnd80/03291913072D

 46 49  0  0  0  0  0  0  0  0999 V2000
   10.9119    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (518)
518

>  <Formula> (518)
C34H41N7O5

>  <MolWeight> (518)
627.73324

>  <Cat> (518)
S2154

>  <Name> (518)
BIBR-1048 (Dabigatran)

>  <Synonyms> (518)
N/A 

>  <Target> (518)
Thrombin

>  <Form> (518)
Free Base

>  <CAS> (518)
211915-06-9

>  <URL> (518)
http://www.selleckchem.com/products/BIBR-1048(Dabigatran-etexilate).html

$$$$
KW2449.cdx
csChFnd80/03291913072D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (519)
519

>  <Formula> (519)
C20H20N4O

>  <MolWeight> (519)
332.399

>  <Cat> (519)
S2158

>  <Name> (519)
KW 2449

>  <Synonyms> (519)
N/A

>  <Target> (519)
Flt, Bcr-Abl, Aurora Kinase

>  <Form> (519)
Free Base

>  <CAS> (519)
1000669-72-6

>  <URL> (519)
http://www.selleckchem.com/products/KW-2449.html

$$$$
Tebipenem pivoxil.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (520)
520

>  <Formula> (520)
C22H31N3O6S2

>  <MolWeight> (520)
497.62804

>  <Cat> (520)
S2159

>  <Name> (520)
Tebipenem pivoxil (L-084)

>  <Synonyms> (520)
L-084, TBPM-PI, ME1211 

>  <Target> (520)
Antifection

>  <Form> (520)
Free Base

>  <CAS> (520)
161715-24-8

>  <URL> (520)
http://www.selleckchem.com/products/Tebipenem-pivoxil(L-084).html

$$$$
raf265.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (521)
521

>  <Formula> (521)
C24H16F6N6O

>  <MolWeight> (521)
518.4138592

>  <Cat> (521)
S2161

>  <Name> (521)
RAF265 (CHIR-265)

>  <Synonyms> (521)
N/A 

>  <Target> (521)
Raf, VEGFR

>  <Form> (521)
Free Base

>  <CAS> (521)
927880-90-8

>  <URL> (521)
http://www.selleckchem.com/products/RAF265(CHIR-265).html

$$$$

csChFnd80/03291913072D

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>  <Mol_ID> (522)
522

>  <Formula> (522)
C24H30ClN3O5

>  <MolWeight> (522)
475.9651

>  <Cat> (522)
S2170

>  <Name> (522)
ITF2357 (Givinostat)

>  <Synonyms> (522)
N/A 

>  <Target> (522)
HDAC 

>  <Form> (522)
Chloride

>  <CAS> (522)
732302-99-7

>  <URL> (522)
http://www.selleckchem.com/products/ITF2357(Givinostat).html

$$$$
Daphnetin.cdx
csChFnd80/03291913072D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 11  1  0  0  0  0
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  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (523)
523

>  <Formula> (523)
C9H6O4

>  <MolWeight> (523)
178.14154

>  <Cat> (523)
S2554 

>  <Name> (523)
Daphnetin

>  <Synonyms> (523)
N/A 

>  <Target> (523)
DNA/RNA Synthesis

>  <Form> (523)
Free Base

>  <CAS> (523)
486-35-1

>  <URL> (523)
http://www.selleckchem.com/products/Daphnetin.html

$$$$
Cyclophosphamide monohydrate.cdx
csChFnd80/03291913072D

 15 14  0  0  0  0  0  0  0  0999 V2000
    5.8958    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8581    5.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068    5.0476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0247    6.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123    7.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999    6.4308    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9859    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (524)
524

>  <Formula> (524)
C7H17Cl2N2O3P

>  <MolWeight> (524)
279.101241

>  <Cat> (524)
S2057

>  <Name> (524)
Cyclophosphamide monohydrate

>  <Synonyms> (524)
N/A

>  <Target> (524)
DNA alkylator

>  <Form> (524)
Monohydrate

>  <CAS> (524)
6055-19-2

>  <URL> (524)
http://www.selleckchem.com/products/cyclophosphamide-monohydrate.html

$$$$
AG14361.cdx
csChFnd80/03291913072D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.7536    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7536    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  1  7  1  0  0  0  0
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 11  2  1  0  0  0  0
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 13  7  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (525)
525

>  <Formula> (525)
C19H20N4O

>  <MolWeight> (525)
320.3883

>  <Cat> (525)
S2178

>  <Name> (525)
AG14361

>  <Synonyms> (525)
N/A

>  <Target> (525)
PARP

>  <Form> (525)
Free Base

>  <CAS> (525)
328543-09-5

>  <URL> (525)
http://www.selleckchem.com/products/AG14361.html

$$$$
LY2784544.cdx
csChFnd80/03291913072D

 33 37  0  0  0  0  0  0  0  0999 V2000
    6.0197    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 16 11  1  0  0  0  0
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 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (526)
526

>  <Formula> (526)
C23H25ClFN7O

>  <MolWeight> (526)
469.9423032

>  <Cat> (526)
S2179

>  <Name> (526)
Gandotinib (LY2784544)

>  <Synonyms> (526)
N/A

>  <Target> (526)
JAK 

>  <Form> (526)
Free Base

>  <CAS> (526)
1229236-86-5

>  <URL> (526)
http://www.selleckchem.com/products/LY2784544.html

$$$$
MLN2238.cdx
csChFnd80/03291913072D

 23 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (527)
527

>  <Formula> (527)
C14H19BCl2N2O4

>  <MolWeight> (527)
361.02866

>  <Cat> (527)
S2180

>  <Name> (527)
Ixazomib (MLN2238)

>  <Synonyms> (527)
N/A

>  <Target> (527)
Proteasome 

>  <Form> (527)
Free Base

>  <CAS> (527)
1072833-77-2

>  <URL> (527)
http://www.selleckchem.com/products/MLN-2238.html

$$$$
DESLORATADINE (desloratadine).cdx
csChFnd80/03291913072D

 22 25  0  0  0  0  0  0  0  0999 V2000
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    1.6447    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8955    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5577    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  9  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 13  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (528)
528

>  <Formula> (528)
C19H19ClN2

>  <MolWeight> (528)
310.82056

>  <Cat> (528)
S4012

>  <Name> (528)
Desloratadine 

>  <Synonyms> (528)
N/A

>  <Target> (528)
Histamine Receptor

>  <Form> (528)
Free Base

>  <CAS> (528)
100643-71-8

>  <URL> (528)
http://www.selleckchem.com/products/desloratadine.html

$$$$
Ornidazole.cdx
csChFnd80/03291913072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4116    5.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    3.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    3.2338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    4.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    5.4991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    2.8436    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    1.4512    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1742    1.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    1.6169    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9700    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4724    2.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9611    4.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (529)
529

>  <Formula> (529)
C7H10ClN3O3

>  <MolWeight> (529)
219.6256

>  <Cat> (529)
S3121

>  <Name> (529)
Ornidazole

>  <Synonyms> (529)
N/A 

>  <Target> (529)
Antifection

>  <Form> (529)
Free Base

>  <CAS> (529)
16773-42-5

>  <URL> (529)
http://www.selleckchem.com/products/ornidazole.html

$$$$
Oxybutynin chloride.cdx
csChFnd80/03291913072D

 27 27  0  0  0  0  0  0  0  0999 V2000
    2.4291    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2097    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4333    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218    6.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.9097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5304    0.7154    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  8  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  3  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (530)
530

>  <Formula> (530)
C22H32ClNO3

>  <MolWeight> (530)
393.94738

>  <Cat> (530)
S3117

>  <Name> (530)
Oxybutynin chloride

>  <Synonyms> (530)
N/A 

>  <Target> (530)
AChR

>  <Form> (530)
Chloride

>  <CAS> (530)
1508-65-2

>  <URL> (530)
http://www.selleckchem.com/products/oxybutynin-chloride.html

$$$$
SB743921.cdx
csChFnd80/03291913072D

 38 40  0  0  0  0  0  0  0  0999 V2000
    6.0538   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   14.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.6830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.6468    4.4649    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
  9 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 10 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 11  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (531)
531

>  <Formula> (531)
C31H34Cl2N2O3

>  <MolWeight> (531)
553.51926

>  <Cat> (531)
S2182 

>  <Name> (531)
SB743921 HCl

>  <Synonyms> (531)
N/A

>  <Target> (531)
Kinesin

>  <Form> (531)
Hydrochloride

>  <CAS> (531)
940929-33-9

>  <URL> (531)
http://www.selleckchem.com/products/SB-743921.html

$$$$
ivermectin.cdx
csChFnd80/03291913072D

 68 74  0  0  0  0  0  0  0  0999 V2000
   14.5754    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5754    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7878    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0002    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0002    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7878    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2439    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4210    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2439    1.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2085    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7878    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5754    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7878    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0002    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5796    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0002    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2127    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2127    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0002   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7878    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7878    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4251    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6375    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6375   11.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4251   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2127   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1401    4.5623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5754    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8458   11.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8458    9.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0540    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8458    7.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6375    8.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5754   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3629    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1547   10.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9465    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7878   11.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1547   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9465    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1547    7.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1547    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    5.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382    7.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5300    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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Antifection

>  <Form> (532)
Free Base

>  <CAS> (532)
70288-86-7

>  <URL> (532)
http://www.selleckchem.com/products/Ivermectin.html

$$$$
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N/A

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Antifection

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Free Base

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63-74-1

>  <URL> (533)
http://www.selleckchem.com/products/Sulfanilamide.html

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Avasimibe.cdx
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534

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Avasimibe (CI-1011)

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CI-1011

>  <Target> (534)
P450

>  <Form> (534)
Free Base

>  <CAS> (534)
166518-60-1 

>  <URL> (534)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
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csChFnd80/03291913072D

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535

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AZD8931

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N/A

>  <Target> (535)
EGFR, HER2

>  <Form> (535)
Free Base

>  <CAS> (535)
848942-61-0

>  <URL> (535)
http://www.selleckchem.com/products/AZD8931.html

$$$$
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929095-18-1

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http://www.selleckchem.com/products/GSK461364.html

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537

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C28H29FN6O8S

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>  <Cat> (537)
S2194 

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R406

>  <Synonyms> (537)
N/A

>  <Target> (537)
Syk, Flt

>  <Form> (537)
Besylate

>  <CAS> (537)
841290-81-1

>  <URL> (537)
http://www.selleckchem.com/products/R406.html

$$$$
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N/A

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>  <Form> (538)
Free Base

>  <CAS> (538)
917111-44-5

>  <URL> (538)
http://www.selleckchem.com/products/CYT997.html

$$$$
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N/A

>  <Target> (539)
Pim

>  <Form> (539)
Free Base

>  <CAS> (539)
1025065-69-3

>  <URL> (539)
http://www.selleckchem.com/products/SGI-1776.html

$$$$
raf265.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (540)
540

>  <Formula> (540)
C23H14F6N6O

>  <MolWeight> (540)
504.3872792

>  <Cat> (540)
S2200

>  <Name> (540)
Raf265 derivative

>  <Synonyms> (540)
N/A

>  <Target> (540)
VEGFR, Raf

>  <Form> (540)
Free Base

>  <CAS> (540)
N/A

>  <URL> (540)
http://www.selleckchem.com/products/Raf265-derivative.html

$$$$
BMS817378.cdx
csChFnd80/03291913072D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (541)
541

>  <Formula> (541)
C23H15ClF2N4O3

>  <MolWeight> (541)
468.8400064

>  <Cat> (541)
S2201

>  <Name> (541)
BMS 794833

>  <Synonyms> (541)
BMS794833

>  <Target> (541)
c-Met, VEGFR

>  <Form> (541)
Free Base

>  <CAS> (541)
1174046-72-0

>  <URL> (541)
http://www.selleckchem.com/products/BMS-794833.html

$$$$
NVP-BHG712.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (542)
542

>  <Formula> (542)
C26H20F3N7O

>  <MolWeight> (542)
503.4785096

>  <Cat> (542)
S2202

>  <Name> (542)
NVP-BHG712

>  <Synonyms> (542)
N/A

>  <Target> (542)
VEGFR, Src, Raf, Bcr-Abl

>  <Form> (542)
Free Base

>  <CAS> (542)
940310-85-0

>  <URL> (542)
http://www.selleckchem.com/products/NVP-BHG712.html

$$$$
OSI 420.cdx
csChFnd80/03291913072D

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OSI-420 (Desmethyl Erlotinib)

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CP-473420 

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EGFR

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Hydrochloride

>  <CAS> (543)
183320-51-6

>  <URL> (543)
http://www.selleckchem.com/products/OSI-420-Desmethyl-Erlotinib,CP-473420.html

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S2207

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PIK-293

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N/A

>  <Target> (544)
PI3K

>  <Form> (544)
Free Base

>  <CAS> (544)
900185-01-5 

>  <URL> (544)
http://www.selleckchem.com/products/PIK-293.html

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545

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C19H26O3

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S2208

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Formestane

>  <Synonyms> (545)
Lentaron(R), 17-dione, CGP-32349, NSC 282175 

>  <Target> (545)
Aromatase 

>  <Form> (545)
Free Base

>  <CAS> (545)
566-48-3

>  <URL> (545)
http://www.selleckchem.com/products/Formestane.html

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546

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C18H16F2N6

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AZ 960

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N/A

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JAK

>  <Form> (546)
Free Base

>  <CAS> (546)
905586-69-8

>  <URL> (546)
http://www.selleckchem.com/products/AZ-960.html

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C23H26F2N2O4

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DAPT (GSI-IX)

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GSI-IX

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Gamma-secretase, Beta Amyloid

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>  <CAS> (547)
208255-80-5

>  <URL> (547)
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  2  7  1  0  0  0  0
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 25 20  1  0  0  0  0
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 30 31  1  0  0  0  0
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 32 33  1  0  0  0  0
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 34 30  1  0  0  0  0
M  END
>  <Mol_ID> (548)
548

>  <Formula> (548)
C25H23F3N4O2

>  <MolWeight> (548)
468.4709296

>  <Cat> (548)
S2216

>  <Name> (548)
Mubritinib (TAK 165)

>  <Synonyms> (548)
TAK 165, TAK165

>  <Target> (548)
HER2

>  <Form> (548)
Free Base

>  <CAS> (548)
366017-09-6

>  <URL> (548)
http://www.selleckchem.com/products/Mubritinib-TAK-165.html

$$$$
irinotecan.cdx
csChFnd80/03291913072D

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 30 24  1  0  0  0  0
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 32 35  1  0  0  0  0
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 38 33  1  0  0  0  0
 34 39  2  0  0  0  0
 36 40  2  0  0  0  0
 35 41  1  6  0  0  0
 35 42  1  1  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (549)
549

>  <Formula> (549)
C33H45ClN4O9

>  <MolWeight> (549)
677.1848

>  <Cat> (549)
S2217 

>  <Name> (549)
Irinotecan HCl Trihydrate (Campto)

>  <Synonyms> (549)
CPT 11, Camptosar, Campto, Irinotecan 

>  <Target> (549)
Topoisomerase

>  <Form> (549)
HCl & trihydrat

>  <CAS> (549)
136572-09-3

>  <URL> (549)
http://www.selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

$$$$
PP442.cdx
csChFnd80/03291913072D

 23 26  0  0  0  0  0  0  0  0999 V2000
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    3.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (550)
550

>  <Formula> (550)
C16H16N6O

>  <MolWeight> (550)
308.33784

>  <Cat> (550)
S2218

>  <Name> (550)
Torkinib (PP242)

>  <Synonyms> (550)
TORKinib 

>  <Target> (550)
mTOR

>  <Form> (550)
Free Base

>  <CAS> (550)
1092351-67-1

>  <URL> (550)
http://www.selleckchem.com/products/PP242.html

$$$$
CYT 387.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (551)
551

>  <Formula> (551)
C23H22N6O2

>  <MolWeight> (551)
414.45978

>  <Cat> (551)
S2219

>  <Name> (551)
Momelotinib (CYT387)

>  <Synonyms> (551)
CYT 11387 

>  <Target> (551)
JAK 

>  <Form> (551)
Free Base

>  <CAS> (551)
1056634-68-4

>  <URL> (551)
http://www.selleckchem.com/products/Cyt387.html

$$$$
SB 590885.cdx
csChFnd80/03291913072D

 34 38  0  0  0  0  0  0  0  0999 V2000
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 13 14  1  0  0  0  0
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 16 17  2  0  0  0  0
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 20 16  1  0  0  0  0
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  5 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 30 31  1  0  0  0  0
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 31 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
>  <Mol_ID> (552)
552

>  <Formula> (552)
C27H27N5O2

>  <MolWeight> (552)
453.53558

>  <Cat> (552)
S2220

>  <Name> (552)
SB590885

>  <Synonyms> (552)
GSK2118436 

>  <Target> (552)
Raf

>  <Form> (552)
Free Base

>  <CAS> (552)
405554-55-4 

>  <URL> (552)
http://www.selleckchem.com/products/SB590885.html

$$$$
(+)-Usniacin.cdx
csChFnd80/03291913072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
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  2 10  2  0  0  0  0
  6 11  1  0  0  0  0
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 14  5  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
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  5 25  1  6  0  0  0
M  END
>  <Mol_ID> (553)
553

>  <Formula> (553)
C18H16O7

>  <MolWeight> (553)
344.31544

>  <Cat> (553)
S2252

>  <Name> (553)
(+)-Usniacin (D-Usnic acid)

>  <Synonyms> (553)
D-Usnic acid

>  <Target> (553)
Others

>  <Form> (553)
Free Base

>  <CAS> (553)
7562-61-0

>  <URL> (553)
http://www.selleckchem.com/products/(+)-Usniacin(D-Usnic-acid).html

$$$$
3-Indolebutyric acid.cdx
csChFnd80/03291913072D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    1.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    3.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    3.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    1.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    1.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (554)
554

>  <Formula> (554)
C12H13NO2

>  <MolWeight> (554)
203.23712

>  <Cat> (554)
S2253

>  <Name> (554)
3-Indolebutyric acid (IBA)

>  <Synonyms> (554)
IBA

>  <Target> (554)
Others

>  <Form> (554)
Free Base

>  <CAS> (554)
133-32-4

>  <URL> (554)
http://www.selleckchem.com/products/3-Indolebutyric-acid(IBA).html

$$$$
4-Methylumbelliferone.cdx
csChFnd80/03291913072D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  2 11  1  0  0  0  0
  9 12  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (555)
555

>  <Formula> (555)
C10H8O3

>  <MolWeight> (555)
176.16872

>  <Cat> (555)
S2256

>  <Name> (555)
4-Methylumbelliferone (4-MU)

>  <Synonyms> (555)
4-MU

>  <Target> (555)
Others

>  <Form> (555)
Free Base

>  <CAS> (555)
90-33-5

>  <URL> (555)
http://www.selleckchem.com/products/4-Methylumbelliferone(4-MU).html

$$$$
AESCULIN.cdx
csChFnd80/03291913072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.6289    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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  2 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  1  0  0  0
 18 21  1  1  0  0  0
 20 22  1  0  0  0  0
 17 23  1  6  0  0  0
 19 24  1  6  0  0  0
M  END
>  <Mol_ID> (556)
556

>  <Formula> (556)
C15H16O9

>  <MolWeight> (556)
340.28214

>  <Cat> (556)
S2258

>  <Name> (556)
Aesculin (Esculin)

>  <Synonyms> (556)
Esculin

>  <Target> (556)
Others

>  <Form> (556)
Free Base

>  <CAS> (556)
531-75-9

>  <URL> (556)
http://www.selleckchem.com/products/Aesculin(Esculin).html

$$$$
Amygdalin.cdx
csChFnd80/03291913072D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2082   10.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    9.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    8.3927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207   11.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 31 24  1  0  0  0  0
  8 32  1  0  0  0  0
M  END
>  <Mol_ID> (557)
557

>  <Formula> (557)
C20H27NO11

>  <MolWeight> (557)
457.42848

>  <Cat> (557)
S2260

>  <Name> (557)
Amygdalin

>  <Synonyms> (557)
N/A

>  <Target> (557)
Others

>  <Form> (557)
Free Base

>  <CAS> (557)
29883-15-6

>  <URL> (557)
http://www.selleckchem.com/products/Amygdalin.html

$$$$
Andrographolide.cdx
csChFnd80/03291913072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.0523    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0523    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2647    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4772    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.6896    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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 10  4  1  0  0  0  0
  1 11  1  6  0  0  0
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  2 13  1  6  0  0  0
 10 14  1  6  0  0  0
 13 15  1  0  0  0  0
  9 16  2  0  0  0  0
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 19 24  2  0  0  0  0
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  3 26  1  1  0  0  0
M  END
>  <Mol_ID> (558)
558

>  <Formula> (558)
C20H30O5

>  <MolWeight> (558)
350.4492

>  <Cat> (558)
S2261

>  <Name> (558)
Andrographolide

>  <Synonyms> (558)
N/A

>  <Target> (558)
NF-¦ÊB

>  <Form> (558)
Free Base

>  <CAS> (558)
5508-58-7

>  <URL> (558)
http://www.selleckchem.com/products/Andrographolide.html

$$$$
Apigenin.cdx
csChFnd80/03291913072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (559)
559

>  <Formula> (559)
C15H10O5

>  <MolWeight> (559)
270.2369

>  <Cat> (559)
S2262

>  <Name> (559)
Apigenin

>  <Synonyms> (559)
N/A

>  <Target> (559)
P450

>  <Form> (559)
Free Base

>  <CAS> (559)
520-36-5

>  <URL> (559)
http://www.selleckchem.com/products/Apigenin.html

$$$$
Arbutin.cdx
csChFnd80/03291913072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (560)
560

>  <Formula> (560)
C12H16O7

>  <MolWeight> (560)
272.25124

>  <Cat> (560)
S2263

>  <Name> (560)
Arbutin (Uva, p-Arbutin)

>  <Synonyms> (560)
Uva, Ursi, p-Arbutin, Hydroquinone ¦Â-D-glucopyranoside 

>  <Target> (560)
Estrogen/progestogen Receptor

>  <Form> (560)
Free Base

>  <CAS> (560)
497-76-7

>  <URL> (560)
http://www.selleckchem.com/products/Arbutin(Uva,-p-Arbutin).html

$$$$
Ipriflavone.cdx
csChFnd80/03291913072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 10 15  2  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (561)
561

>  <Formula> (561)
C18H16O3

>  <MolWeight> (561)
280.31784

>  <Cat> (561)
S2422 

>  <Name> (561)
Ipriflavone

>  <Synonyms> (561)
N/A 

>  <Target> (561)
Others

>  <Form> (561)
Free Base

>  <CAS> (561)
35212-22-7

>  <URL> (561)
http://www.selleckchem.com/products/ipriflavone.html

$$$$
Asiatic acid.cdx
csChFnd80/03291913072D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.5249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    3.1249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.1249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.5249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.5249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    5.2249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    5.2249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (562)
562

>  <Formula> (562)
C30H48O5

>  <MolWeight> (562)
488.69912

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S2266

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Asiatic acid

>  <Synonyms> (562)
N/A

>  <Target> (562)
p38 MAPK

>  <Form> (562)
Free Base

>  <CAS> (562)
464-92-6

>  <URL> (562)
http://www.selleckchem.com/products/Asiatic-acid.html

$$$$
Baicalein.cdx
csChFnd80/03291913072D

 20 22  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (563)
563

>  <Formula> (563)
C15H10O5

>  <MolWeight> (563)
270.2369

>  <Cat> (563)
S2268

>  <Name> (563)
Baicalein

>  <Synonyms> (563)
N/A

>  <Target> (563)
P450

>  <Form> (563)
Free Base

>  <CAS> (563)
491-67-8

>  <URL> (563)
http://www.selleckchem.com/products/Baicalein.html

$$$$
MPEP.cdx
csChFnd80/03291913072D

 15 16  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (564)
564

>  <Formula> (564)
C14H11N

>  <MolWeight> (564)
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S2809

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MPEP

>  <Synonyms> (564)
N/A 

>  <Target> (564)
GluR

>  <Form> (564)
Free Base

>  <CAS> (564)
96206-92-7

>  <URL> (564)
http://www.selleckchem.com/products/mpep.html

$$$$
PNU200577.cdx
csChFnd80/03291913072D

 25 26  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (565)
565

>  <Formula> (565)
C22H31NO2

>  <MolWeight> (565)
341.48704

>  <Cat> (565)
S2659 

>  <Name> (565)
5-hydroxymethyl tolterodine (PNU 200577)

>  <Synonyms> (565)
N/A

>  <Target> (565)
AChR 

>  <Form> (565)
Free Base

>  <CAS> (565)
207679-81-0

>  <URL> (565)
http://www.selleckchem.com/products/5-hydroxymethyl-tolterodine-pnu-200577.html

$$$$
Baicalin.cdx
csChFnd80/03291913072D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (566)
566

>  <Formula> (566)
C21H18O11

>  <MolWeight> (566)
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>  <Cat> (566)
S2269

>  <Name> (566)
Baicalin

>  <Synonyms> (566)
N/A

>  <Target> (566)
GABA Receptor

>  <Form> (566)
Free Base

>  <CAS> (566)
21967-41-9

>  <URL> (566)
http://www.selleckchem.com/products/Baicalin.html

$$$$

csChFnd80/03291913072D

 52 54  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (567)
567

>  <Formula> (567)
C38H72N2O12

>  <MolWeight> (567)
748.98448

>  <Cat> (567)
s1835

>  <Name> (567)
Azithromycin

>  <Synonyms> (567)
CP-62993, XZ-450

>  <Target> (567)
autophagy

>  <Form> (567)
Free Base

>  <CAS> (567)
83905-01-5

>  <URL> (567)
http://www.selleckchem.com/products/azithromycin-zithromax.h

$$$$
VX 765.cdx
csChFnd80/03291913072D

 35 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (568)
568

>  <Formula> (568)
C24H33ClN4O6

>  <MolWeight> (568)
508.99502

>  <Cat> (568)
S2228

>  <Name> (568)
Belnacasan (VX-765)

>  <Synonyms> (568)
N/A

>  <Target> (568)
Caspase

>  <Form> (568)
Free Base

>  <CAS> (568)
273404-37-8

>  <URL> (568)
http://www.selleckchem.com/products/VX-765.html

$$$$
Bengenin.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (569)
569

>  <Formula> (569)
C14H16O9

>  <MolWeight> (569)
328.27144

>  <Cat> (569)
S2270

>  <Name> (569)
Bergenin (Cuscutin)

>  <Synonyms> (569)
Cuscutin

>  <Target> (569)
Others

>  <Form> (569)
Free Base

>  <CAS> (569)
477-90-7

>  <URL> (569)
http://www.selleckchem.com/products/Bergenin-(Cuscutin).html

$$$$
Bilobalide.cdx
csChFnd80/03291913072D

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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  4  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  6  0  0  0
  3 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  6  0  0  0
 13 15  2  0  0  0  0
  2 16  2  0  0  0  0
 10 17  2  0  0  0  0
  9 18  1  6  0  0  0
  8 19  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  5 23  1  1  0  0  0
  8 24  1  1  0  0  0
  6 25  1  1  0  0  0
M  END
>  <Mol_ID> (570)
570

>  <Formula> (570)
C15H18O8

>  <MolWeight> (570)
326.29862

>  <Cat> (570)
S2276

>  <Name> (570)
Bilobalide

>  <Synonyms> (570)
N/A

>  <Target> (570)
Others

>  <Form> (570)
Free Base

>  <CAS> (570)
33570-04-6

>  <URL> (570)
http://www.selleckchem.com/products/Bilobalide.html

$$$$
Caffeic acid.cdx
csChFnd80/03291913072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (571)
571

>  <Formula> (571)
C9H8O4

>  <MolWeight> (571)
180.15742

>  <Cat> (571)
S2277

>  <Name> (571)
Caffeic acid

>  <Synonyms> (571)
N/A

>  <Target> (571)
Others

>  <Form> (571)
Free Base

>  <CAS> (571)
331-39-5

>  <URL> (571)
http://www.selleckchem.com/products/Caffeic-acid.html

$$$$
Chlorogenic acid.cdx
csChFnd80/03291913072D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  1  0  0  0
  6 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (572)
572

>  <Formula> (572)
C16H18O9

>  <MolWeight> (572)
354.30872

>  <Cat> (572)
S2280

>  <Name> (572)
Chlorogenic acid

>  <Synonyms> (572)
N/A

>  <Target> (572)
Others

>  <Form> (572)
Free Base

>  <CAS> (572)
327-97-9

>  <URL> (572)
http://www.selleckchem.com/products/Chlorogenic-acid.html

$$$$
Chrysin.cdx
csChFnd80/03291913072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (573)
573

>  <Formula> (573)
C15H10O4

>  <MolWeight> (573)
254.2375

>  <Cat> (573)
S2281

>  <Name> (573)
Chrysin

>  <Synonyms> (573)
N/A

>  <Target> (573)
Others

>  <Form> (573)
Free Base

>  <CAS> (573)
480-40-0

>  <URL> (573)
http://www.selleckchem.com/products/Chrysin.html

$$$$
Cinchonidine.cdx
csChFnd80/03291913072D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8087    5.0754    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1021    4.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    5.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    6.1861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8087    6.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    7.5861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4485    8.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361    7.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    3.6803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8734    8.2861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 16  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 22  1  1  0  0  0
 12 23  1  1  0  0  0
 19 24  1  1  0  0  0
M  END
>  <Mol_ID> (574)
574

>  <Formula> (574)
C19H22N2O

>  <MolWeight> (574)
294.39078

>  <Cat> (574)
S2282

>  <Name> (574)
Cinchonidine

>  <Synonyms> (574)
N/A

>  <Target> (574)
Antifection

>  <Form> (574)
Free Base

>  <CAS> (574)
485-71-2

>  <URL> (574)
http://www.selleckchem.com/products/Cinchonidine.html

$$$$
Cryptotanshinone.cdx
csChFnd80/03291913072D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  1  0  0  0
M  END
>  <Mol_ID> (575)
575

>  <Formula> (575)
C19H20O3

>  <MolWeight> (575)
296.3603

>  <Cat> (575)
S2285 

>  <Name> (575)
Cryptotanshinone

>  <Synonyms> (575)
N/A

>  <Target> (575)
STAT

>  <Form> (575)
Free Base

>  <CAS> (575)
35825-57-1

>  <URL> (575)
http://www.selleckchem.com/products/Cryptotanshinone.html

$$$$
AMLODIPINE (amlodipine).cdx
csChFnd80/03291913072D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3443    1.4406    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  2  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <Mol_ID> (576)
576

>  <Formula> (576)
C20H25ClN2O5

>  <MolWeight> (576)
408.8759

>  <Cat> (576)
S1905

>  <Name> (576)
Amlodipine (Norvasc)

>  <Synonyms> (576)
Istin, Norvasc, Caduet

>  <Target> (576)
Calcium Channel

>  <Form> (576)
Free Base

>  <CAS> (576)
88150-42-9

>  <URL> (576)
http://www.selleckchem.com/products/Amlodipine(Norvasc).html

$$$$
Cyclosporin A.cdx
csChFnd80/03291913072D

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    7.2831    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.4171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    8.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   11.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   12.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663   10.5244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1497   11.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5788   11.2244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5788   12.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   13.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   14.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1455   15.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6621    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9246    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5619    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9867    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4116    2.8049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4116    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9867    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7065    5.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5189    5.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8165    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9837   11.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  1  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 25 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  6 35  1  1  0  0  0
  1 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 10 40  1  0  0  0  0
 17 41  1  0  0  0  0
 41 42  1  6  0  0  0
 14 43  2  0  0  0  0
 41 44  1  0  0  0  0
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 23 50  1  0  0  0  0
 29 51  1  0  0  0  0
 51 52  1  0  0  0  0
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 53 54  1  0  0  0  0
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 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
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 29 64  1  6  0  0  0
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 53 66  1  1  0  0  0
 59 67  1  1  0  0  0
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 52 69  2  0  0  0  0
 55 70  2  0  0  0  0
 65 71  1  0  0  0  0
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 57 73  1  0  0  0  0
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 67 75  1  0  0  0  0
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 82 22  1  0  0  0  0
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 63 84  1  0  0  0  0
 44 85  1  1  0  0  0
M  END
>  <Mol_ID> (577)
577

>  <Formula> (577)
C62H111N11O12

>  <MolWeight> (577)
1202.61124

>  <Cat> (577)
S2286

>  <Name> (577)
Cyclosporin A

>  <Synonyms> (577)
Cyclosporine A

>  <Target> (577)
phosphatase

>  <Form> (577)
Free Base

>  <CAS> (577)
59865-13-3

>  <URL> (577)
http://www.selleckchem.com/products/Cyclosporin-A(Cyclosporine-A).html

$$$$
Cytisine.cdx
csChFnd80/03291913072D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.3799    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    4.4851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9899    4.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4048    2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 11 12  1  0  0  0  0
 12  2  1  0  0  0  0
  3 13  2  0  0  0  0
  7 14  1  1  0  0  0
 11 14  1  1  0  0  0
M  END
>  <Mol_ID> (578)
578

>  <Formula> (578)
C11H14N2O

>  <MolWeight> (578)
190.24166

>  <Cat> (578)
S2287

>  <Name> (578)
Cytisine

>  <Synonyms> (578)
Baphitoxine,Sophorine

>  <Target> (578)
AChR

>  <Form> (578)
Free Base

>  <CAS> (578)
485-35-8 

>  <URL> (578)
http://www.selleckchem.com/products/Cytisine(Baphitoxine,-Sophorine).html

$$$$
dihydroartemisinin.cdx
csChFnd80/03291913072D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6373    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    5.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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  3  7  1  0  0  0  0
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 10  4  1  0  0  0  0
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 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
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 12 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (579)
579

>  <Formula> (579)
C15H24O5

>  <MolWeight> (579)
284.34806

>  <Cat> (579)
S2290

>  <Name> (579)
Dihydroartemisinin (DHA)

>  <Synonyms> (579)
N/A 

>  <Target> (579)
Others

>  <Form> (579)
Free Base

>  <CAS> (579)
71939-50-9

>  <URL> (579)
http://www.selleckchem.com/products/Dihydroartemisinin(DHA).html

$$$$
DL-Carnitine hydrochloride.cdx
csChFnd80/03291913072D

 12 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.9313    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.9313    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2578    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0797    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (580)
580

>  <Formula> (580)
C7H16ClNO3

>  <MolWeight> (580)
197.65984

>  <Cat> (580)
S2293

>  <Name> (580)
DL-Carnitine hydrochloride

>  <Synonyms> (580)
N/A

>  <Target> (580)
Others

>  <Form> (580)
Hydrochloride

>  <CAS> (580)
461-05-2

>  <URL> (580)
http://www.selleckchem.com/products/DL-Carnitine-hydrochloride.html

$$$$
Emodin.cdx
csChFnd80/03291913072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  6 17  2  0  0  0  0
  3 18  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (581)
581

>  <Formula> (581)
C15H10O5

>  <MolWeight> (581)
270.2369

>  <Cat> (581)
S2295

>  <Name> (581)
Emodin

>  <Synonyms> (581)
N/A

>  <Target> (581)
Dehydrogenase

>  <Form> (581)
Free Base

>  <CAS> (581)
518-82-1

>  <URL> (581)
http://www.selleckchem.com/products/Emodin.html

$$$$
Enoxolone.cdx
csChFnd80/03291913072D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    6.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    3.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8977    8.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852   10.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  3 24  1  0  0  0  0
  5 25  1  1  0  0  0
  9 26  1  1  0  0  0
 18 27  1  1  0  0  0
 17 28  1  1  0  0  0
  2 29  1  6  0  0  0
  3 30  1  0  0  0  0
  4 31  1  6  0  0  0
 10 32  1  6  0  0  0
 11 33  1  6  0  0  0
 21 34  1  6  0  0  0
 21 35  1  1  0  0  0
 14 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (582)
582

>  <Formula> (582)
C30H46O4

>  <MolWeight> (582)
470.68384

>  <Cat> (582)
S2296

>  <Name> (582)
Enoxolone (Glycyrrhetin)

>  <Synonyms> (582)
Glycyrrhetin, Uralenic acid 

>  <Target> (582)
Dehydrogenase

>  <Form> (582)
Free Base

>  <CAS> (582)
471-53-4

>  <URL> (582)
http://www.selleckchem.com/products/Enoxolone(Glycyrrhetin).html

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/03291913072D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    3.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    3.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    2.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    4.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2073    6.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    6.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
  2 22  1  0  0  0  0
 14 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  6  0  0  0
M  END
>  <Mol_ID> (583)
583

>  <Formula> (583)
C20H16N2O5

>  <MolWeight> (583)
364.35144

>  <Cat> (583)
S2423 

>  <Name> (583)
10-Hydroxycamptothecin

>  <Synonyms> (583)
N/A 

>  <Target> (583)
Topoisomerase

>  <Form> (583)
Free Base

>  <CAS> (583)
19685-09-7

>  <URL> (583)
http://www.selleckchem.com/products/10-hydroxycamptothecin.html

$$$$
Fisetin.cdx
csChFnd80/03291913072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
>  <Mol_ID> (584)
584

>  <Formula> (584)
C15H10O6

>  <MolWeight> (584)
286.2363

>  <Cat> (584)
S2298

>  <Name> (584)
Fisetin (Fustel)

>  <Synonyms> (584)
Fustel, Viset

>  <Target> (584)
Sirtuin

>  <Form> (584)
Free Base

>  <CAS> (584)
528-48-3

>  <URL> (584)
http://www.selleckchem.com/products/Fisetin(Fustel).html

$$$$
Formononetin.cdx
csChFnd80/03291913072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (585)
585

>  <Formula> (585)
C16H12O4

>  <MolWeight> (585)
268.26408

>  <Cat> (585)
S2299

>  <Name> (585)
Formononetin (Formononetol)

>  <Synonyms> (585)
Biochanin B, Formononetol 

>  <Target> (585)
Others

>  <Form> (585)
Free Base

>  <CAS> (585)
485-72-3

>  <URL> (585)
http://www.selleckchem.com/products/Formononetin(Formononetol).html

$$$$
Fumalic acid.cdx
csChFnd80/03291913072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (586)
586

>  <Formula> (586)
C10H10O4

>  <MolWeight> (586)
194.184

>  <Cat> (586)
S2300

>  <Name> (586)
Fumalic acid (Ferulic acid)

>  <Synonyms> (586)
Ferulic acid

>  <Target> (586)
Others

>  <Form> (586)
Free Base

>  <CAS> (586)
1135-24-6

>  <URL> (586)
http://www.selleckchem.com/products/Fumalic-acid(Ferulic-acid).html

$$$$
Glycyrrhizic acid.cdx
csChFnd80/03291913072D

 61 67  0  0  0  0  0  0  0  0999 V2000
    9.6869    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7490    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7490    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    9.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9615   10.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3863   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3863   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9615   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    9.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3763   12.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   14.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1840   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 18 26  1  1  0  0  0
 17 27  1  1  0  0  0
 21 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 14 31  2  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 21 40  1  6  0  0  0
 11 41  1  6  0  0  0
 10 42  1  6  0  0  0
  4 43  1  6  0  0  0
 37 44  1  6  0  0  0
 39 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 36 52  1  1  0  0  0
 38 53  1  1  0  0  0
 50 54  1  1  0  0  0
 48 55  1  1  0  0  0
 49 56  1  6  0  0  0
 51 57  1  6  0  0  0
 55 58  1  0  0  0  0
 55 59  2  0  0  0  0
 52 60  1  0  0  0  0
 52 61  2  0  0  0  0
M  END
>  <Mol_ID> (587)
587

>  <Formula> (587)
C42H62O16

>  <MolWeight> (587)
822.93208

>  <Cat> (587)
S2302

>  <Name> (587)
Glycyrrhizin (Glycyrrhizic Acid)

>  <Synonyms> (587)
N/A

>  <Target> (587)
Others

>  <Form> (587)
Free Base

>  <CAS> (587)
1405-86-3

>  <URL> (587)
http://www.selleckchem.com/products/Glycyrrhizic-acid.html

$$$$
Gramine.cdx
csChFnd80/03291913072D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4857    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (588)
588

>  <Formula> (588)
C11H14N2

>  <MolWeight> (588)
174.24226

>  <Cat> (588)
S2304

>  <Name> (588)
Gramine

>  <Synonyms> (588)
N/A

>  <Target> (588)
Others

>  <Form> (588)
Free Base

>  <CAS> (588)
87-52-5

>  <URL> (588)
http://www.selleckchem.com/products/Gramine.html

$$$$

csChFnd80/03291913072D

 67 73  0  0  0  0  0  0  0  0999 V2000
    8.8495  -10.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495  -11.6925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0619  -12.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2743  -11.6925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2743  -10.2925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (589)
589

>  <Formula> (589)
C47H80O17

>  <MolWeight> (589)
917.1279

>  <Cat> (589)
S2306

>  <Name> (589)
Gynostemma Extract

>  <Synonyms> (589)
N/A

>  <Target> (589)
Others

>  <Form> (589)
Free Base

>  <CAS> (589)
80321-63-7 

>  <URL> (589)
http://www.selleckchem.com/products/Gynostemma-Extract.html

$$$$
Rotundine.cdx
csChFnd80/03291913072D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (590)
590

>  <Formula> (590)
C21H25NO4

>  <MolWeight> (590)
355.4275

>  <Cat> (590)
S2437

>  <Name> (590)
Rotundine

>  <Synonyms> (590)
N/A 

>  <Target> (590)
Dopamine Receptor

>  <Form> (590)
Free Base

>  <CAS> (590)
483-14-7

>  <URL> (590)
http://www.selleckchem.com/products/rotundine.html

$$$$
Tolbutamide.cdx
csChFnd80/03291913072D

 18 18  0  0  0  0  0  0  0  0999 V2000
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  1  6  2  0  0  0  0
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 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (591)
591

>  <Formula> (591)
C12H18N2O3S

>  <MolWeight> (591)
270.34792

>  <Cat> (591)
S2443 

>  <Name> (591)
Tolbutamide

>  <Synonyms> (591)
N/A 

>  <Target> (591)
Potassium Channel 

>  <Form> (591)
Free Base

>  <CAS> (591)
64-77-7

>  <URL> (591)
http://www.selleckchem.com/products/tolbutamide.html

$$$$
Hesperetin.cdx
csChFnd80/03291913072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (592)
592

>  <Formula> (592)
C16H14O6

>  <MolWeight> (592)
302.27876

>  <Cat> (592)
S2308

>  <Name> (592)
Hesperetin

>  <Synonyms> (592)
N/A

>  <Target> (592)
Histamine Receptor

>  <Form> (592)
Free Base

>  <CAS> (592)
520-33-2

>  <URL> (592)
http://www.selleckchem.com/products/Hesperetin.html

$$$$
Hesperidin.cdx
csChFnd80/03291913072D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2704    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.3326    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   13.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   13.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
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  2  9  1  6  0  0  0
 10  8  1  1  0  0  0
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 13 14  1  0  0  0  0
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  5 17  1  1  0  0  0
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 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 22  1  0  0  0  0
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 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 34 35  2  0  0  0  0
 35 28  1  0  0  0  0
 16 36  1  6  0  0  0
 14 37  1  6  0  0  0
  4 38  1  6  0  0  0
 27 39  2  0  0  0  0
 34 40  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
>  <Mol_ID> (593)
593

>  <Formula> (593)
C28H34O15

>  <MolWeight> (593)
610.56056

>  <Cat> (593)
S2309

>  <Name> (593)
Hesperidin

>  <Synonyms> (593)
N/A

>  <Target> (593)
NULL

>  <Form> (593)
Free Base

>  <CAS> (593)
520-26-3

>  <URL> (593)
http://www.selleckchem.com/products/Hesperidin.html

$$$$
Honokiol.cdx
csChFnd80/03291913072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (594)
594

>  <Formula> (594)
C18H18O2

>  <MolWeight> (594)
266.33432

>  <Cat> (594)
S2310

>  <Name> (594)
Honokiol

>  <Synonyms> (594)
N/A

>  <Target> (594)
Akt, MEK

>  <Form> (594)
Free Base

>  <CAS> (594)
35354-74-6

>  <URL> (594)
http://www.selleckchem.com/products/Honokiol.html

$$$$
Hyodeoxycholic acid.cdx
csChFnd80/03291913072D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6101    6.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8183    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0265    6.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  5 18  1  1  0  0  0
  4 19  1  1  0  0  0
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 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
  2 23  1  6  0  0  0
  7 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 22 27  1  6  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (595)
595

>  <Formula> (595)
C24H40O4

>  <MolWeight> (595)
392.572

>  <Cat> (595)
S2311

>  <Name> (595)
Hyodeoxycholic acid (HDCA)

>  <Synonyms> (595)
3¦Á,6¦Á-Dihydroxy-5¦Â-cholan-24-oic acid, HDCA 

>  <Target> (595)
Others

>  <Form> (595)
Free Base

>  <CAS> (595)
83-49-8

>  <URL> (595)
http://www.selleckchem.com/products/Hyodeoxycholic-acid(HDCA).html

$$$$
Icariin.cdx
csChFnd80/03291913072D

 48 52  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (596)
596

>  <Formula> (596)
C33H40O15

>  <MolWeight> (596)
676.6617

>  <Cat> (596)
S2312

>  <Name> (596)
Icariin

>  <Synonyms> (596)
N/A

>  <Target> (596)
PDE

>  <Form> (596)
Free Base

>  <CAS> (596)
489-32-7

>  <URL> (596)
http://www.selleckchem.com/products/Icariin.html

$$$$
Indole-3-carbinol.cdx
csChFnd80/03291913072D

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    4.1875    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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M  END
>  <Mol_ID> (597)
597

>  <Formula> (597)
C9H9NO

>  <MolWeight> (597)
147.17386

>  <Cat> (597)
S2313

>  <Name> (597)
Indole-3-carbinol

>  <Synonyms> (597)
N/A

>  <Target> (597)
NF-¦ÊB

>  <Form> (597)
Free Base

>  <CAS> (597)
700-06-1

>  <URL> (597)
http://www.selleckchem.com/products/Indole-3-carbinol.html

$$$$
Kaempferol.cdx
csChFnd80/03291913072D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (598)
598

>  <Formula> (598)
C15H10O6

>  <MolWeight> (598)
286.2363

>  <Cat> (598)
S2314

>  <Name> (598)
Kaempferol

>  <Synonyms> (598)
N/A

>  <Target> (598)
Estrogen/progestogen Receptor modulator

>  <Form> (598)
Free Base

>  <CAS> (598)
520-18-3

>  <URL> (598)
http://www.selleckchem.com/products/Kaempferol.html

$$$$
Kinetin.cdx
csChFnd80/03291913072D

 16 18  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    7.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    8.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    8.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    7.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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M  END
>  <Mol_ID> (599)
599

>  <Formula> (599)
C10H9N5O

>  <MolWeight> (599)
215.21136

>  <Cat> (599)
S2316

>  <Name> (599)
Kinetin (6-Furfuryladenine)

>  <Synonyms> (599)
6-Furfuryladenine, N6-Furfuryladenine, 6-Furfurylaminopurine,Cytokinin 

>  <Target> (599)
Others

>  <Form> (599)
Free Base

>  <CAS> (599)
525-79-1

>  <URL> (599)
http://www.selleckchem.com/products/Kinetin(6-Furfuryladenine).html

$$$$
L(+)-Rhamnose Monohydrate.cdx
csChFnd80/03291913072D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.3951    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0951    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4951    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    2.0951    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3976    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4472    0.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (600)
600

>  <Formula> (600)
C6H14O6

>  <MolWeight> (600)
182.17176

>  <Cat> (600)
S2317

>  <Name> (600)
L (+)-Rhamnose Monohydrate

>  <Synonyms> (600)
N/A

>  <Target> (600)
Others

>  <Form> (600)
Monohydrate

>  <CAS> (600)
10030-85-0 

>  <URL> (600)
http://www.selleckchem.com/products/L(+)-Rhamnose-Monohydrate.html

$$$$
Limonin.cdx
csChFnd80/03291913072D

 37 43  0  0  0  0  0  0  0  0999 V2000
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 20 21  1  0  0  0  0
 10 22  1  1  0  0  0
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 14 25  2  0  0  0  0
 12 26  1  6  0  0  0
  9 27  1  6  0  0  0
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 29 30  2  0  0  0  0
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 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
>  <Mol_ID> (601)
601

>  <Formula> (601)
C26H30O8

>  <MolWeight> (601)
470.5116

>  <Cat> (601)
S2319

>  <Name> (601)
Limonin

>  <Synonyms> (601)
N/A

>  <Target> (601)
Others

>  <Form> (601)
Free Base

>  <CAS> (601)
1180-71-8

>  <URL> (601)
http://www.selleckchem.com/products/Limonin.html

$$$$
Luteolin.cdx
csChFnd80/03291913072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
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 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (602)
602

>  <Formula> (602)
C15H10O6

>  <MolWeight> (602)
286.2363

>  <Cat> (602)
S2320

>  <Name> (602)
Luteolin

>  <Synonyms> (602)
3',4',5,7-Tetrahydroxyflavone, Luteoline, Luteolol

>  <Target> (602)
PDE

>  <Form> (602)
Free Base

>  <CAS> (602)
491-70-3 

>  <URL> (602)
http://www.selleckchem.com/products/Luteolin(Luteolol).html

$$$$
Magnolol.cdx
csChFnd80/03291913072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (603)
603

>  <Formula> (603)
C18H18O2

>  <MolWeight> (603)
266.33432

>  <Cat> (603)
S2321

>  <Name> (603)
Magnolol

>  <Synonyms> (603)
2,2'-Bichavicol

>  <Target> (603)
NF-¦ÊB

>  <Form> (603)
Free Base

>  <CAS> (603)
528-43-8

>  <URL> (603)
http://www.selleckchem.com/products/Magnolol(2,2-Bichavicol).html

$$$$
matrine.cdx
csChFnd80/03291913072D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
  6 19  1  6  0  0  0
 10 20  1  6  0  0  0
 11 21  1  1  0  0  0
  5 22  1  6  0  0  0
M  END
>  <Mol_ID> (604)
604

>  <Formula> (604)
C15H24N2O

>  <MolWeight> (604)
248.36386

>  <Cat> (604)
S2322

>  <Name> (604)
Matrine ((+)-Matrine)

>  <Synonyms> (604)
(+)-Matrine

>  <Target> (604)
Opioid Receptor

>  <Form> (604)
Free Base

>  <CAS> (604)
519-02-8 

>  <URL> (604)
http://www.selleckchem.com/products/Matrine((+)-Matrine).html

$$$$
Morin.cdx
csChFnd80/03291913072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (605)
605

>  <Formula> (605)
C15H12O8

>  <MolWeight> (605)
320.25098

>  <Cat> (605)
S2325

>  <Name> (605)
Morin hydrate (Aurantica)

>  <Synonyms> (605)
N/A

>  <Target> (605)
Others

>  <Form> (605)
Hydrate

>  <CAS> (605)
6202-27-3

>  <URL> (605)
http://www.selleckchem.com/products/Morin-hydrate(Aurantica).html

$$$$
Myricetin.cdx
csChFnd80/03291913072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (606)
606

>  <Formula> (606)
C15H10O8

>  <MolWeight> (606)
318.2351

>  <Cat> (606)
S2326

>  <Name> (606)
Myricetin (Cannabiscetin)

>  <Synonyms> (606)
Cannabiscetin, Myricetol, Myricitin

>  <Target> (606)
NULL

>  <Form> (606)
Free Base

>  <CAS> (606)
529-44-2

>  <URL> (606)
http://www.selleckchem.com/products/Myricetin(Cannabiscetin).html

$$$$
Myricitrin.cdx
csChFnd80/03291913072D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 24 14  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 29 30  1  6  0  0  0
 28 31  1  6  0  0  0
 27 32  1  1  0  0  0
 26 33  1  6  0  0  0
M  END
>  <Mol_ID> (607)
607

>  <Formula> (607)
C21H20O12

>  <MolWeight> (607)
464.3763

>  <Cat> (607)
S2327

>  <Name> (607)
Myricitrin (Myricitrine)

>  <Synonyms> (607)
Myricitrine, Myricitroside, Myricetol 3-rhamnoside, Myricetin 3-O-rhamnoside 

>  <Target> (607)
PKC

>  <Form> (607)
Free Base

>  <CAS> (607)
17912-87-7

>  <URL> (607)
http://www.selleckchem.com/products/Myricitrin(Myricitrine).html

$$$$
Nalidixic acid.cdx
csChFnd80/03291913072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (608)
608

>  <Formula> (608)
C12H12N2O3

>  <MolWeight> (608)
232.23528

>  <Cat> (608)
S2328

>  <Name> (608)
Nalidixic acid (NegGram)

>  <Synonyms> (608)
NegGram, Nevigramon, Nalidixin, Uronidix 

>  <Target> (608)
Topoisomerase

>  <Form> (608)
Free Base

>  <CAS> (608)
389-08-2

>  <URL> (608)
http://www.selleckchem.com/products/Nalidixic-acid(NegGram).html

$$$$
Naringin.cdx
csChFnd80/03291913072D

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.1009    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    7.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382    7.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9507    7.9680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9507    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    5.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7920    5.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    7.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7927    6.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7927    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2927    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0927    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  1  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 26 30  1  6  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 23 35  1  1  0  0  0
 32 36  1  1  0  0  0
 31 37  1  6  0  0  0
 34 38  1  6  0  0  0
 33 39  1  6  0  0  0
 24 40  1  6  0  0  0
 35 41  1  0  0  0  0
M  END
>  <Mol_ID> (609)
609

>  <Formula> (609)
C27H32O14

>  <MolWeight> (609)
580.53458

>  <Cat> (609)
S2329

>  <Name> (609)
Naringin (Naringoside)

>  <Synonyms> (609)
Naringoside, Naringenine-7-rhamnosidoglucoside 

>  <Target> (609)
P450 (e.g. CYP17)

>  <Form> (609)
Free Base

>  <CAS> (609)
10236-47-2 

>  <URL> (609)
http://www.selleckchem.com/products/Naringin(Naringoside).html

$$$$
Neohesperidin dihydrochalcone.cdx
csChFnd80/03291913072D

 43 46  0  0  0  0  0  0  0  0999 V2000
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.6951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6030    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19  2  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 23 27  1  6  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 20 32  1  1  0  0  0
 22 33  1  1  0  0  0
 28 34  1  1  0  0  0
 30 35  1  1  0  0  0
 21 36  1  6  0  0  0
 29 37  1  6  0  0  0
 32 38  1  0  0  0  0
  6 39  1  0  0  0  0
  9 40  2  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (610)
610

>  <Formula> (610)
C28H36O15

>  <MolWeight> (610)
612.57644

>  <Cat> (610)
S2331

>  <Name> (610)
Neohesperidin dihydrochalcone (Nhdc)

>  <Synonyms> (610)
Nhdc, Neohesperidin dc, Neohesperidin dhc 

>  <Target> (610)
Others

>  <Form> (610)
Free Base

>  <CAS> (610)
20702-77-6 

>  <URL> (610)
http://www.selleckchem.com/products/Neohesperidin-dihydrochalcone(Nhdc).html

$$$$
Nobiletin.cdx
csChFnd80/03291913072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  2  0  0  0  0
 12 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (611)
611

>  <Formula> (611)
C21H22O8

>  <MolWeight> (611)
402.39458

>  <Cat> (611)
S2333

>  <Name> (611)
Nobiletin (Hexamethoxyflavone)

>  <Synonyms> (611)
N/A 

>  <Target> (611)
MMP

>  <Form> (611)
Free Base

>  <CAS> (611)
478-01-3

>  <URL> (611)
http://www.selleckchem.com/products/Nobiletin(Hexamethoxyflavone).html

$$$$
Oleanolic Acid.cdx
csChFnd80/03291913072D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 19 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  2 30  1  1  0  0  0
  5 31  1  1  0  0  0
  9 32  1  1  0  0  0
 18 33  1  1  0  0  0
  4 34  1  6  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (612)
612

>  <Formula> (612)
C30H48O3

>  <MolWeight> (612)
456.70032

>  <Cat> (612)
S2334

>  <Name> (612)
Oleanolic Acid (Caryophyllin)

>  <Synonyms> (612)
Caryophyllin, Astrantiagenin C, Giganteumgenin C, Virgaureagenin B 

>  <Target> (612)
Antifection

>  <Form> (612)
Free Base

>  <CAS> (612)
508-02-1

>  <URL> (612)
http://www.selleckchem.com/products/Oleanolic-Acid(Caryophyllin).html

$$$$
Oridonin.cdx
csChFnd80/03291913072D

 28 32  0  0  0  0  0  0  0  0999 V2000
    2.5553    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5553    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7677    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5097    5.6673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1465    5.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    6.8823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9105    8.4019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4641    6.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1677    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062    7.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    3.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5654    1.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    7.8722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    9.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15  9  1  0  0  0  0
  9  7  1  1  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  2  0  0  0  0
 10 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  6  0  0  0
  1 21  1  6  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  5 24  1  1  0  0  0
  6 25  1  1  0  0  0
 25 26  1  0  0  0  0
  7 26  1  1  0  0  0
 12 27  1  6  0  0  0
 13 28  1  6  0  0  0
M  END
>  <Mol_ID> (613)
613

>  <Formula> (613)
C20H28O6

>  <MolWeight> (613)
364.43272

>  <Cat> (613)
S2335

>  <Name> (613)
Oridonin (Isodonol)

>  <Synonyms> (613)
Isodonol

>  <Target> (613)
Others

>  <Form> (613)
Free Base

>  <CAS> (613)
28957-04-2

>  <URL> (613)
http://www.selleckchem.com/products/Oridonin(Isodonol).html

$$$$
OROTIC ACID.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (614)
614

>  <Formula> (614)
C5H4N2O4

>  <MolWeight> (614)
156.09626

>  <Cat> (614)
S2336

>  <Name> (614)
Orotic acid (6-Carboxyuracil)

>  <Synonyms> (614)
6-Carboxyuracil, Orodin, Oropur, Orotonin, Orotonsan 

>  <Target> (614)
Others

>  <Form> (614)
Free Base

>  <CAS> (614)
65-86-1

>  <URL> (614)
http://www.selleckchem.com/products/Orotic-acid(6-Carboxyuracil).html

$$$$
Osthole.cdx
csChFnd80/03291913072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (615)
615

>  <Formula> (615)
C15H16O3

>  <MolWeight> (615)
244.28574

>  <Cat> (615)
S2337

>  <Name> (615)
Osthole (Osthol)

>  <Synonyms> (615)
Osthol, Ostole, Ostol

>  <Target> (615)
Others

>  <Form> (615)
Free Base

>  <CAS> (615)
484-12-8

>  <URL> (615)
http://www.selleckchem.com/products/Osthole(Osthol).html

$$$$
Oxymatrine.cdx
csChFnd80/03291913072D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
 11 19  1  1  0  0  0
  5 20  1  6  0  0  0
 10 21  1  6  0  0  0
  6 22  1  6  0  0  0
  4 23  1  0  0  0  0
M  END
>  <Mol_ID> (616)
616

>  <Formula> (616)
C15H24N2O2

>  <MolWeight> (616)
264.36326

>  <Cat> (616)
S2338

>  <Name> (616)
Oxymatrine (Matrine N-oxide)

>  <Synonyms> (616)
Matrine N-oxide, Matrine oxide, Matrine 1beta-oxide 

>  <Target> (616)
Others

>  <Form> (616)
Free Base

>  <CAS> (616)
16837-52-8 

>  <URL> (616)
http://www.selleckchem.com/products/Oxymatrine(Matrine-N-oxide).html

$$$$
Paeonol.cdx
csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (617)
617

>  <Formula> (617)
C9H10O3

>  <MolWeight> (617)
166.1739

>  <Cat> (617)
S2339

>  <Name> (617)
Paeonol (Peonol)

>  <Synonyms> (617)
Peonol

>  <Target> (617)
MAO

>  <Form> (617)
Free Base

>  <CAS> (617)
552-41-0 

>  <URL> (617)
http://www.selleckchem.com/products/Paeonol(Peonol).html

$$$$
Parthenolide.cdx
csChFnd80/03291913072D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  1  0  0  0
  5 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (618)
618

>  <Formula> (618)
C15H20O3

>  <MolWeight> (618)
248.3175

>  <Cat> (618)
S2341

>  <Name> (618)
Parthenolide ((-)-Parthenolide)

>  <Synonyms> (618)
N/A 

>  <Target> (618)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (618)
Free Base

>  <CAS> (618)
20554-84-1

>  <URL> (618)
http://www.selleckchem.com/products/Parthenolide((-)-Parthenolide).html

$$$$
Phloretin.cdx
csChFnd80/03291913072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (619)
619

>  <Formula> (619)
C15H14O5

>  <MolWeight> (619)
274.26866

>  <Cat> (619)
S2342

>  <Name> (619)
Phloretin

>  <Synonyms> (619)
Dihydronaringenin

>  <Target> (619)
SGLT

>  <Form> (619)
Free Base

>  <CAS> (619)
60-82-2

>  <URL> (619)
http://www.selleckchem.com/products/Phloretin(Dihydronaringenin).html

$$$$
Phlorizin.cdx
csChFnd80/03291913072D

 31 33  0  0  0  0  0  0  0  0999 V2000
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3326    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1202    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  1  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13  5  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 16 24  1  1  0  0  0
 14 25  1  1  0  0  0
 17 26  1  6  0  0  0
 15 27  1  6  0  0  0
 22 28  1  0  0  0  0
  7 29  2  0  0  0  0
  3 30  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
>  <Mol_ID> (620)
620

>  <Formula> (620)
C21H24O10

>  <MolWeight> (620)
436.40926

>  <Cat> (620)
S2343

>  <Name> (620)
Phlorizin (Phloridzin)

>  <Synonyms> (620)
Phlorhizin, Phlorizoside 

>  <Target> (620)
SGLT

>  <Form> (620)
Free Base

>  <CAS> (620)
60-81-1

>  <URL> (620)
http://www.selleckchem.com/products/Phlorizin(Phloridzin).html

$$$$
Piperine.cdx
csChFnd80/03291913072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (621)
621

>  <Formula> (621)
C17H19NO3

>  <MolWeight> (621)
285.33766

>  <Cat> (621)
S2344

>  <Name> (621)
Piperine (1-Piperoylpiperidine)

>  <Synonyms> (621)
Piperin 

>  <Target> (621)
P450 (e.g. CYP17)

>  <Form> (621)
Free Base

>  <CAS> (621)
94-62-2 

>  <URL> (621)
http://www.selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

$$$$
Puerarin.cdx
csChFnd80/03291913072D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.6700    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3892    3.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7890    3.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4697    4.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7504    6.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3506    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2702    4.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    2.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7086    2.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    3.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535    5.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8646    4.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5058    2.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    4.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140    2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9056    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6347    1.2166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    1.2166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7048    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    3.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6347    3.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0999    2.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9518    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    4.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    0.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0492    6.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  6  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 24 27  1  1  0  0  0
 22 28  1  1  0  0  0
 25 29  1  6  0  0  0
 23 30  1  6  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (622)
622

>  <Formula> (622)
C21H20O10

>  <MolWeight> (622)
432.3775

>  <Cat> (622)
S2346

>  <Name> (622)
Puerarin (Kakonein)

>  <Synonyms> (622)
NPI-31G 

>  <Target> (622)
5-HT Receptor

>  <Form> (622)
Free Base

>  <CAS> (622)
3681-99-0

>  <URL> (622)
http://www.selleckchem.com/products/Puerarin(Kakonein).html

$$$$
Rutaecarpine.cdx
csChFnd80/03291913072D

 22 26  0  0  0  0  0  0  0  0999 V2000
    5.6805    4.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    2.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    6.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 10  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  5  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 12  1  0  0  0  0
  6 22  2  0  0  0  0
M  END
>  <Mol_ID> (623)
623

>  <Formula> (623)
C18H13N3O

>  <MolWeight> (623)
287.31532

>  <Cat> (623)
S2349

>  <Name> (623)
Rutaecarpine (Rutecarpine)

>  <Synonyms> (623)
Rutecarpine, Rutacarpine, Rutaecarpin, Rhetine 

>  <Target> (623)
COX

>  <Form> (623)
Free Base

>  <CAS> (623)
84-26-4

>  <URL> (623)
http://www.selleckchem.com/products/Rutaecarpine(Rutecarpine).html

$$$$
Rutin DAB10.cdx
csChFnd80/03291913072D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2620    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   13.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   15.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
  3 34  2  0  0  0  0
  7 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 25  1  1  0  0  0
 15 37  1  1  0  0  0
 22 38  1  1  0  0  0
 21 39  1  6  0  0  0
 23 40  1  6  0  0  0
 24 41  1  6  0  0  0
 14 42  1  6  0  0  0
 16 43  1  6  0  0  0
M  END
>  <Mol_ID> (624)
624

>  <Formula> (624)
C27H30O16

>  <MolWeight> (624)
610.5175

>  <Cat> (624)
S2350

>  <Name> (624)
Rutin (Rutoside)

>  <Synonyms> (624)
Quercetin 3-rutinoside, Rutin trihydrate, Phytomelin, Birutan, Sophorin, Venoruton, Eldrin 

>  <Target> (624)
NULL

>  <Form> (624)
Free Base

>  <CAS> (624)
153-18-4

>  <URL> (624)
http://www.selleckchem.com/products/Rutin(Rutoside).html

$$$$
Salicin.cdx
csChFnd80/03291913072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  1  0  0  0
 17 18  1  0  0  0  0
  2 19  1  6  0  0  0
  3 20  1  1  0  0  0
M  END
>  <Mol_ID> (625)
625

>  <Formula> (625)
C13H18O7

>  <MolWeight> (625)
286.27782

>  <Cat> (625)
S2351

>  <Name> (625)
Salicin (Salicoside, Salicine)

>  <Synonyms> (625)
Salicoside, Salicine

>  <Target> (625)
COX

>  <Form> (625)
Free Base

>  <CAS> (625)
138-52-3

>  <URL> (625)
http://www.selleckchem.com/products/Salicin(Salicoside,-Salicine).html

$$$$
Sclareol.cdx
csChFnd80/03291913072D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.3951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6076    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8200    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8200    6.9951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6076    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324    8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324    8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    5.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    4.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
  4 20  1  1  0  0  0
  2 21  1  1  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (626)
626

>  <Formula> (626)
C20H36O2

>  <MolWeight> (626)
308.49864

>  <Cat> (626)
S2354

>  <Name> (626)
Sclareol

>  <Synonyms> (626)
N/A

>  <Target> (626)
Others

>  <Form> (626)
Free Base

>  <CAS> (626)
515-03-7

>  <URL> (626)
http://www.selleckchem.com/products/Sclareol.html

$$$$
Dihydromyricetin.cdx
csChFnd80/03291913072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  1  0  0  0
  9 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (627)
627

>  <Formula> (627)
C15H12O8

>  <MolWeight> (627)
320.25098

>  <Cat> (627)
S2399

>  <Name> (627)
Dihydromyricetin (Ampeloptin)

>  <Synonyms> (627)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin 

>  <Target> (627)
Others

>  <Form> (627)
Free Base

>  <CAS> (627)
27200-12-0

>  <URL> (627)
http://www.selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

$$$$
Sodium Danshensu.cdx
csChFnd80/03291913072D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0160    2.2244    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (628)
628

>  <Formula> (628)
C9H9NaO5

>  <MolWeight> (628)
220.15453

>  <Cat> (628)
S2401

>  <Name> (628)
Sodium Danshensu

>  <Synonyms> (628)
N/A

>  <Target> (628)
P450

>  <Form> (628)
Sodium Salt

>  <CAS> (628)
67920-52-9

>  <URL> (628)
http://www.selleckchem.com/products/Sodium-Danshensu.html

$$$$
Isoliquiritigenin.cdx
csChFnd80/03291913072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (629)
629

>  <Formula> (629)
C15H12O4

>  <MolWeight> (629)
256.25338

>  <Cat> (629)
S2404

>  <Name> (629)
Isoliquiritigenin

>  <Synonyms> (629)
N/A

>  <Target> (629)
Others

>  <Form> (629)
Free Base

>  <CAS> (629)
961-29-5

>  <URL> (629)
http://www.selleckchem.com/products/Isoliquiritigenin.html

$$$$
Sophocarpine.cdx
csChFnd80/03291913072D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  1  1  0  0  0
 10 20  1  6  0  0  0
  9 21  1  6  0  0  0
  8 22  1  6  0  0  0
M  END
>  <Mol_ID> (630)
630

>  <Formula> (630)
C15H22N2O

>  <MolWeight> (630)
246.34798

>  <Cat> (630)
S2405 

>  <Name> (630)
Sophocarpine

>  <Synonyms> (630)
N/A

>  <Target> (630)
Others

>  <Form> (630)
Free Base

>  <CAS> (630)
6483-15-4

>  <URL> (630)
http://www.selleckchem.com/products/Sophocarpine.html

$$$$
Chrysophanic acid.cdx
csChFnd80/03291913072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
 10 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (631)
631

>  <Formula> (631)
C15H10O4

>  <MolWeight> (631)
254.2375

>  <Cat> (631)
S2406

>  <Name> (631)
Chrysophanic acid (Chrysophanol)

>  <Synonyms> (631)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (631)
EGFR, mTOR

>  <Form> (631)
Free Base

>  <CAS> (631)
481-74-3

>  <URL> (631)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

$$$$
Curcumol.cdx
csChFnd80/03291913072D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2570    4.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    3.2741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3515    2.4012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    3.9741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    5.2355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3515    5.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    2.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    1.1533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190    3.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    6.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    3.9741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    4.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  1 11  2  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 16  1  0  0  0  0
  2 17  1  6  0  0  0
  6 18  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (632)
632

>  <Formula> (632)
C15H24O2

>  <MolWeight> (632)
236.34986

>  <Cat> (632)
S2407

>  <Name> (632)
Curcumol

>  <Synonyms> (632)
N/A

>  <Target> (632)
JAK

>  <Form> (632)
Free Base

>  <CAS> (632)
4871-97-0

>  <URL> (632)
http://www.selleckchem.com/products/Curcumol.html

$$$$
Amantadine HCl.cdx
csChFnd80/03291913072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    4.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136    2.3841    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
  3 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (633)
633

>  <Formula> (633)
C10H18ClN

>  <MolWeight> (633)
187.70962

>  <Cat> (633)
S2451

>  <Name> (633)
Amantadine hydrochloride (Symmetrel)

>  <Synonyms> (633)
Symmetrel

>  <Target> (633)
Dopamine Receptor

>  <Form> (633)
Hydrochloride

>  <CAS> (633)
665-66-7

>  <URL> (633)
selleckchem.com/products/Amantadine-hydrochloride(Symmetrel).html

$$$$
Amfebutamone HCl.cdx
csChFnd80/03291913072D

 17 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.9642    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2667    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    1.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (634)
634

>  <Formula> (634)
C13H19Cl2NO

>  <MolWeight> (634)
276.20206

>  <Cat> (634)
S2452

>  <Name> (634)
Amfebutamone (Bupropion) HCl

>  <Synonyms> (634)
Wellbutrin, Zyban, Budeprion

>  <Target> (634)
Dopamine Receptor

>  <Form> (634)
Hydrochloride

>  <CAS> (634)
31677-93-7

>  <URL> (634)
http://www.selleckchem.com/products/Amfebutamone-hydrochloride(Bupropion).html

$$$$
Benserazide hydrochloride.cdx
csChFnd80/03291913072D

 19 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.1585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.1585    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9204    4.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5267    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  2  0  0  0  0
M  END
>  <Mol_ID> (635)
635

>  <Formula> (635)
C10H16ClN3O5

>  <MolWeight> (635)
293.70414

>  <Cat> (635)
S2453

>  <Name> (635)
Benserazide HCl

>  <Synonyms> (635)
Ro-4-4602

>  <Target> (635)
Dopamine Receptor

>  <Form> (635)
Hydrochloride

>  <CAS> (635)
14919-77-8

>  <URL> (635)
selleckchem.com/products/Benserazide-hydrochloride(Serazide).html

$$$$
Bupivacaine hydrochloride.cdx
csChFnd80/03291913072D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.4455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (636)
636

>  <Formula> (636)
C18H29ClN2O

>  <MolWeight> (636)
324.88866

>  <Cat> (636)
S2454

>  <Name> (636)
Bupivacaine hydrochloride (Marcain)

>  <Synonyms> (636)
Marcain, Marcaine, Sensorcaine, Vivacaine 

>  <Target> (636)
Sodium Channel

>  <Form> (636)
Hydrochloride

>  <CAS> (636)
18010-40-7

>  <URL> (636)
selleckchem.com/products/Bupivacaine-hydrochloride(Marcain).html

$$$$
Astragaloside A.cdx
csChFnd80/03291913072D

 58 65  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117   10.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4432    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2661    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4432   10.9278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    9.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3242    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5324    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743   12.2546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.0514   13.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6619   11.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  1  0  0  0
  4  8  1  1  0  0  0
  3  9  1  6  0  0  0
  1 10  1  6  0  0  0
 11  8  1  1  0  0  0
 11 12  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
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 18 19  1  0  0  0  0
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 20 14  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
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 27 22  1  0  0  0  0
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 32 31  1  1  0  0  0
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 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  1  0  0  0
 34 39  1  1  0  0  0
 37 40  1  6  0  0  0
 35 41  1  6  0  0  0
 39 42  1  0  0  0  0
 21 43  1  6  0  0  0
 27 44  1  0  0  0  0
 26 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 44  1  0  0  0  0
 44 50  1  6  0  0  0
 48 51  1  1  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 27 55  1  6  0  0  0
 13 56  1  6  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
M  END
>  <Mol_ID> (637)
637

>  <Formula> (637)
C41H68O14

>  <MolWeight> (637)
784.97022

>  <Cat> (637)
S2415

>  <Name> (637)
Astragaloside A

>  <Synonyms> (637)
Cyclosiversioside F

>  <Target> (637)
Calcium Channel

>  <Form> (637)
Free Base

>  <CAS> (637)
83207-58-3

>  <URL> (637)
http://www.selleckchem.com/products/astragaloside-a.html

$$$$
Carbamyl-beta-methylcholine chloride.cdx
csChFnd80/03291913072D

 12 10  0  0  0  0  0  0  0  0999 V2000
    1.2167    2.9122    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4333    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.9146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8582    3.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (638)
638

>  <Formula> (638)
C7H17ClN2O2

>  <MolWeight> (638)
196.67508

>  <Cat> (638)
S2455

>  <Name> (638)
Bethanechol chloride

>  <Synonyms> (638)
N/A 

>  <Target> (638)
AChR

>  <Form> (638)
quaternary-N Chloride salt

>  <CAS> (638)
590-63-6

>  <URL> (638)
selleckchem.com/products/Carbamyl-beta-methylcholine-chloride(Bethanechol-chloride).html

$$$$
Clonidine HCl.cdx
csChFnd80/03291913072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.5191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    2.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    4.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
M  END
>  <Mol_ID> (639)
639

>  <Formula> (639)
C9H10Cl3N3

>  <MolWeight> (639)
266.5548

>  <Cat> (639)
S2458

>  <Name> (639)
Clonidine hydrochloride (Catapres)

>  <Synonyms> (639)
Catapres

>  <Target> (639)
Adrenergic Receptor

>  <Form> (639)
Hydrochloride

>  <CAS> (639)
4205-91-8

>  <URL> (639)
http://www.selleckchem.com/products/Clonidine-hydrochloride(Catapres).html

$$$$
Clozapine.cdx
csChFnd80/03291913072D

 23 26  0  0  0  0  0  0  0  0999 V2000
    5.2701    0.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5577    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1888    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5754    4.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9715    4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5790    6.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7903    7.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3942    7.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7868    5.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  3  1  0  0  0  0
  9 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (640)
640

>  <Formula> (640)
C18H19ClN4

>  <MolWeight> (640)
326.82326

>  <Cat> (640)
S2459

>  <Name> (640)
Clozapine (Clozaril)

>  <Synonyms> (640)
Leponex, Fazaclo

>  <Target> (640)
5-HT Receptor

>  <Form> (640)
Free Base

>  <CAS> (640)
5786-21-0

>  <URL> (640)
http://www.selleckchem.com/products/Clozapine(Clozaril).html

$$$$
S3942 Cardamonin.cdx
csChFnd80/03291913072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 13  9  2  3  0  0  0
M  CFW  20 B_NG_STER 3
M  END
>  <Mol_ID> (641)
641

>  <Formula> (641)
C16H14O4

>  <MolWeight> (641)
270.27996

>  <Cat> (641)
S3942

>  <Name> (641)
Cardamonin

>  <Synonyms> (641)
Alpinetin chalcone

>  <Target> (641)
Calcium Channel

>  <Form> (641)
free base

>  <CAS> (641)
18956-16-6

>  <URL> (641)
http://selleckchem.com/products/cardamonin.html

$$$$
Dehydroepiandrosterone.cdx
csChFnd80/03291913072D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  2  0  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
M  END
>  <Mol_ID> (642)
642

>  <Formula> (642)
C19H28O2

>  <MolWeight> (642)
288.42442

>  <Cat> (642)
S2604

>  <Name> (642)
Dehydroepiandrosterone (DHEA)

>  <Synonyms> (642)
DHEA

>  <Target> (642)
Androgen Receptor

>  <Form> (642)
Free Base

>  <CAS> (642)
53-43-0

>  <URL> (642)
http://www.selleckchem.com/products/Dehydroepiandrosterone(DHEA).html

$$$$
Domperidone.cdx
csChFnd80/03291913072D

 30 34  0  0  0  0  0  0  0  0999 V2000
    5.2260    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6467    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0178    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8020    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    4.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4880    4.2920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7670    3.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7037    4.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0037    5.9754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6343    5.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1996    2.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5690    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5058    3.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0731    4.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    4.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5975    6.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8704    2.8503    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  4  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
  6 28  2  0  0  0  0
 23 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (643)
643

>  <Formula> (643)
C22H24ClN5O2

>  <MolWeight> (643)
425.91126

>  <Cat> (643)
S2461

>  <Name> (643)
Domperidone (Motilium)

>  <Synonyms> (643)
Motilium, Motillium, Motinorm, Costi 

>  <Target> (643)
Dopamine Receptor

>  <Form> (643)
Free Base

>  <CAS> (643)
57808-66-9

>  <URL> (643)
http://www.selleckchem.com/products/Domperidone(Motilium).html

$$$$
Estriol.cdx
csChFnd80/03291913072D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (644)
644

>  <Formula> (644)
C18H24O3

>  <MolWeight> (644)
288.38136

>  <Cat> (644)
S2466

>  <Name> (644)
Estriol

>  <Synonyms> (644)
Oestriol

>  <Target> (644)
Estrogen/progestogen Receptor

>  <Form> (644)
Free Base

>  <CAS> (644)
50-27-1

>  <URL> (644)
http://www.selleckchem.com/products/Estriol(Oestriol).html

$$$$
Famciclovir.cdx
csChFnd80/03291913072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.5253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    8.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    9.9580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (645)
645

>  <Formula> (645)
C14H19N5O4

>  <MolWeight> (645)
321.33176

>  <Cat> (645)
S2467

>  <Name> (645)
Famciclovir (Famvir)

>  <Synonyms> (645)
Famvir

>  <Target> (645)
Antifection

>  <Form> (645)
Free Base

>  <CAS> (645)
104227-87-4

>  <URL> (645)
http://www.selleckchem.com/products/Famciclovir(Famvir).html

$$$$
Fenbendazole.cdx
csChFnd80/03291913072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    0.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.5351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5199    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8224    3.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9151    2.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5199    5.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (646)
646

>  <Formula> (646)
C15H13N3O2S

>  <MolWeight> (646)
299.34762

>  <Cat> (646)
S2468

>  <Name> (646)
Fenbendazole (Panacur)

>  <Synonyms> (646)
 Panacur, Safe-Guard

>  <Target> (646)
Antifection

>  <Form> (646)
Free Base

>  <CAS> (646)
43210-67-9

>  <URL> (646)
http://www.selleckchem.com/products/Fenbendazole(Panacur).html

$$$$
Gallamine triethiodide.cdx
csChFnd80/03291913072D

 39 36  0  0  0  0  0  0  0  0999 V2000
    8.1209    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1209    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    5.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    6.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    7.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7540    8.2129    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.7540    4.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9622    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1705    4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3787    3.3250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.9127    4.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4962    4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    3.3250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.9664    8.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4540    7.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0540    9.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7540   10.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3187    8.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0917    5.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5911    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6787    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0787    4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4310    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9535    1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3264    1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880    4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257    0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503    5.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924    4.7392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    8.0924    4.7392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    8.7924    3.3392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 19  1  0  0  0  0
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 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
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 31 35  1  0  0  0  0
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M  END
>  <Mol_ID> (647)
647

>  <Formula> (647)
C30H60I3N3O3

>  <MolWeight> (647)
891.52911

>  <Cat> (647)
S2471

>  <Name> (647)
Gallamine triethiodide (Flaxedil)

>  <Synonyms> (647)
Flaxedil

>  <Target> (647)
AChR

>  <Form> (647)
tri-quaternary-N iodide salt

>  <CAS> (647)
65-29-2

>  <URL> (647)
http://www.selleckchem.com/products/Gallamine-triethiodide(Flaxedil).html

$$$$
Hexestrol.cdx
csChFnd80/03291913072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  8  3  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (648)
648

>  <Formula> (648)
C18H22O2

>  <MolWeight> (648)
270.36608

>  <Cat> (648)
S2473

>  <Name> (648)
Hexestrol (Bibenzyl)

>  <Synonyms> (648)
Bibenzyl, Cycloestrol, Dihydro-stilbestro, Dihydrostilbestrol, Estra-Plex 

>  <Target> (648)
Estrogen/progestogen Receptor

>  <Form> (648)
Free Base

>  <CAS> (648)
84-16-2

>  <URL> (648)
http://www.selleckchem.com/products/Hexestrol(Bibenzyl).html

$$$$
Lincomycin  HCl.cdx
csChFnd80/03291913072D

 29 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.8417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.4417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.7417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.4417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    6.9417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    7.6417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    6.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  6  0  0  0
  7 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 12  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
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 16 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 23  1  1  0  0  0
  3 24  1  6  0  0  0
  4 25  1  6  0  0  0
 25 26  1  0  0  0  0
  8 27  1  1  0  0  0
  6 28  1  6  0  0  0
M  END
>  <Mol_ID> (649)
649

>  <Formula> (649)
C18H35ClN2O6S

>  <MolWeight> (649)
442.9983

>  <Cat> (649)
S2479

>  <Name> (649)
Lincomycin hydrochloride (Lincocin)

>  <Synonyms> (649)
Lincocin

>  <Target> (649)
Antifection

>  <Form> (649)
Hydrochloride

>  <CAS> (649)
859-18-7

>  <URL> (649)
http://www.selleckchem.com/products/Lincomycin-hydrochloride(Lincocin).html

$$$$
Loperamide HCl.cdx
csChFnd80/03291913072D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9051    5.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8850    5.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2675    7.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2775    8.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9252    7.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629    6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5528    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2373    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2273    6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8649    7.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5126    8.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5227    7.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 24 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 24  1  0  0  0  0
M  END
>  <Mol_ID> (650)
650

>  <Formula> (650)
C29H34Cl2N2O2

>  <MolWeight> (650)
513.49846

>  <Cat> (650)
S2480

>  <Name> (650)
Loperamide hydrochloride

>  <Synonyms> (650)
N/A

>  <Target> (650)
Opioid Receptor

>  <Form> (650)
Hydrochloride

>  <CAS> (650)
34552-83-5

>  <URL> (650)
http://www.selleckchem.com/products/Loperamide-hydrochloride.html

$$$$
Manidipine.cdx
csChFnd80/03291913072D

 45 49  0  0  0  0  0  0  0  0999 V2000
    3.6289    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.2951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1117    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3200    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Artedil, Iperten 

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Calcium Channel

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Free Base

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89226-50-6

>  <URL> (651)
http://www.selleckchem.com/products/Manidipine(Manyper).html

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LY411575

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Gamma-secretase

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Free Base

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209984-57-6

>  <URL> (652)
http://www.selleckchem.com/products/ly-411575.html

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PCI-32765 (Ibrutinib)

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N/A

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Src

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Free Base

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936563-96-1

>  <URL> (653)
http://www.selleckchem.com/products/pci-32765.html

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>  <Form> (654)
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934541-31-8

>  <URL> (654)
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N/A

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Flt, JAK, c-RET

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Free Base

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936091-14-4

>  <URL> (655)
http://www.selleckchem.com/products/tg101209.html

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Turofexorate Isopropyl (XL335)

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FXR

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Free Base

>  <CAS> (656)
629664-81-9

>  <URL> (656)
http://www.selleckchem.com/products/way-362450.html

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>  <URL> (657)
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78415-72-2

>  <URL> (658)
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   10.1002   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -3.5003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -9.1100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -9.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4538   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
 14 19  1  0  0  0  0
 11 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (659)
659

>  <Formula> (659)
C22H30Cl2N4O6

>  <MolWeight> (659)
517.4028

>  <Cat> (659)
S2485

>  <Name> (659)
Mitoxantrone 2HCl

>  <Synonyms> (659)
NSC-301739

>  <Target> (659)
Topoisomerase

>  <Form> (659)
Dihydrochloride

>  <CAS> (659)
70476-82-3

>  <URL> (659)
http://www.selleckchem.com/products/Mitoxantrone.html

$$$$
Moroxydine HCl.cdx
csChFnd80/03291913072D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8014    1.3417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (660)
660

>  <Formula> (660)
C6H14ClN5O

>  <MolWeight> (660)
207.66126

>  <Cat> (660)
S2486

>  <Name> (660)
Moroxydine HCl

>  <Synonyms> (660)
N/A

>  <Target> (660)
Antifection

>  <Form> (660)
Hydrochloride

>  <CAS> (660)
3160-91-6

>  <URL> (660)
http://www.selleckchem.com/products/Moroxydine-hydrochloride.html

$$$$
Mycophenolic acid.cdx
csChFnd80/03291913072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0495    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
  7 14  2  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (661)
661

>  <Formula> (661)
C17H20O6

>  <MolWeight> (661)
320.3371

>  <Cat> (661)
S2487

>  <Name> (661)
Mycophenolic acid

>  <Synonyms> (661)
Mycophenolate, RS-61443

>  <Target> (661)
Dehydrogenase

>  <Form> (661)
Free Base

>  <CAS> (661)
24280-93-1

>  <URL> (661)
http://www.selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

$$$$
nateglinide.cdx
csChFnd80/03291913072D

 23 24  0  0  0  0  0  0  0  0999 V2000
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  1  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
M  END
>  <Mol_ID> (662)
662

>  <Formula> (662)
C19H27NO3

>  <MolWeight> (662)
317.42258

>  <Cat> (662)
S2489

>  <Name> (662)
Nateglinide (Starlix)

>  <Synonyms> (662)
Starlix

>  <Target> (662)
Potassium Channel

>  <Form> (662)
Free Base

>  <CAS> (662)
105816-04-4

>  <URL> (662)
http://www.selleckchem.com/products/Nateglinide(Starlix).html

$$$$
Nitrendipine.cdx
csChFnd80/03291913072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3879    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6827    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <Mol_ID> (663)
663

>  <Formula> (663)
C18H20N2O6

>  <MolWeight> (663)
360.3612

>  <Cat> (663)
S2491

>  <Name> (663)
Nitrendipine

>  <Synonyms> (663)
N/A

>  <Target> (663)
Calcium Channel

>  <Form> (663)
Free Base

>  <CAS> (663)
39562-70-4

>  <URL> (663)
http://www.selleckchem.com/products/Nitrendipine.html

$$$$
Novobiocin sodium.cdx
csChFnd80/03291913072D

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    9.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1781    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5988    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0166    8.0306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
  1 28  1  1  0  0  0
  3 29  1  6  0  0  0
  2 30  1  6  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
 10 37  1  0  0  0  0
 15 38  2  0  0  0  0
 26 39  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (664)
664

>  <Formula> (664)
C31H35N2NaO11

>  <MolWeight> (664)
634.60617

>  <Cat> (664)
S2492

>  <Name> (664)
Novobiocin sodium (Albamycin)

>  <Synonyms> (664)
Albamycin, Cathomycin

>  <Target> (664)
Topoisomerase

>  <Form> (664)
Sodium Salt

>  <CAS> (664)
1476-53-5

>  <URL> (664)
www.selleckchem.com/products/Novobiocin-sodium(Albamycin).html

$$$$
Olanzapine.cdx
csChFnd80/03291913072D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.9370    0.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    0.2342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4544    1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042    2.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8146    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    4.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384    4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    6.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572    7.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    7.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536    5.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (665)
665

>  <Formula> (665)
C17H20N4S

>  <MolWeight> (665)
312.4325

>  <Cat> (665)
S2493

>  <Name> (665)
Olanzapine (Zyprexa)

>  <Synonyms> (665)
Zyprexa, Zalasta, Zolafren, Olzapin, Oferta, Zypadhera 

>  <Target> (665)
5-HT Receptor, Dopamine Receptor

>  <Form> (665)
Free Base

>  <CAS> (665)
132539-06-1

>  <URL> (665)
http://www.selleckchem.com/products/Olanzapine(Zyprexa).html

$$$$
Olopatadine HCl.cdx
csChFnd80/03291913072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.9370    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    6.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    7.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    8.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    8.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    7.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    6.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    5.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5616    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5851    4.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9183    5.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9410    4.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2287    6.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7551    0.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (666)
666

>  <Formula> (666)
C21H24ClNO3

>  <MolWeight> (666)
373.87316

>  <Cat> (666)
S2494

>  <Name> (666)
Olopatadine hydrochloride (Opatanol)

>  <Synonyms> (666)
Opatanol, Pataday, Patanase, Allelock 

>  <Target> (666)
Histamine Receptor

>  <Form> (666)
Hydrochloride

>  <CAS> (666)
140462-76-6

>  <URL> (666)
http://www.selleckchem.com/products/Olopatadine-hydrochloride(Opatanol).html

$$$$
Pancuronium bromide.cdx
csChFnd80/03291913072D

 47 50  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    4.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0268    6.7278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4579    8.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2448    5.5951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5243    9.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9555   10.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1597    8.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9448    4.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3448    4.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0448    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3448    6.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9448    6.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5448    4.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7224    5.2092    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    7.3224    5.2092    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 16 23  1  1  0  0  0
  2 24  1  6  0  0  0
  4 25  1  6  0  0  0
 10 26  1  6  0  0  0
 11 27  1  6  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 18  1  0  0  0  0
 18 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 22 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 23 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 23  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
>  <Mol_ID> (667)
667

>  <Formula> (667)
C35H60Br2N2O4

>  <MolWeight> (667)
732.6699

>  <Cat> (667)
S2497

>  <Name> (667)
Pancuronium dibromide

>  <Synonyms> (667)
N/A

>  <Target> (667)
AChR

>  <Form> (667)
di-quaternary-N bromide salt

>  <CAS> (667)
15500-66-0

>  <URL> (667)
http://www.selleckchem.com/products/Pancuronium-bromide(Pavulon).html

$$$$
GSK2126458.cdx
csChFnd80/03291913072D

 36 40  0  0  0  0  0  0  0  0999 V2000
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  2 36  1  0  0  0  0
M  END
>  <Mol_ID> (668)
668

>  <Formula> (668)
C25H17F2N5O3S

>  <MolWeight> (668)
505.4959864

>  <Cat> (668)
S2658

>  <Name> (668)
Omipalisib (GSK2126458, GSK458)

>  <Synonyms> (668)
N/A 

>  <Target> (668)
PI3K, mTOR

>  <Form> (668)
Free Base

>  <CAS> (668)
1086062-66-9 

>  <URL> (668)
http://www.selleckchem.com/products/gsk2126458.html

$$$$
Quinine hydrochloride dihydrate.cdx
csChFnd80/03291913072D

 29 29  0  0  0  0  0  0  0  0999 V2000
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  3  7  1  0  0  0  0
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 10  4  1  0  0  0  0
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 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
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 24 25  2  0  0  0  0
 20 26  1  6  0  0  0
M  END
>  <Mol_ID> (669)
669

>  <Formula> (669)
C20H29ClN2O4

>  <MolWeight> (669)
396.90826

>  <Cat> (669)
S2502

>  <Name> (669)
Quinine hydrochloride dihydrate

>  <Synonyms> (669)
N/A

>  <Target> (669)
Potassium Channel

>  <Form> (669)
Hydrochloride dihydrate

>  <CAS> (669)
6119-47-7 

>  <URL> (669)
http://www.selleckchem.com/products/Quinine-hydrochloride-dihydrate.html

$$$$
Racecadotril.cdx
csChFnd80/03291913072D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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M  END
>  <Mol_ID> (670)
670

>  <Formula> (670)
C21H23NO4S

>  <MolWeight> (670)
385.47662

>  <Cat> (670)
S2503

>  <Name> (670)
Racecadotril (Acetorphan)

>  <Synonyms> (670)
Acetorphan

>  <Target> (670)
Opioid Receptor

>  <Form> (670)
Free Base

>  <CAS> (670)
81110-73-8

>  <URL> (670)
http://www.selleckchem.com/products/Racecadotril(Acetorphan).html

$$$$
Ribavirin.cdx
csChFnd80/03291913072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.6550    3.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (671)
671

>  <Formula> (671)
C8H12N4O5

>  <MolWeight> (671)
244.20468

>  <Cat> (671)
S2504

>  <Name> (671)
Ribavirin (Copegus)

>  <Synonyms> (671)
Rebetol, Ribasphere, Vilona, Virazole 

>  <Target> (671)
Antifection

>  <Form> (671)
Free Base

>  <CAS> (671)
36791-04-5

>  <URL> (671)
http://www.selleckchem.com/products/Ribavirin(Copegus).html

$$$$
Sotalol HCl.cdx
csChFnd80/03291913072D

 19 18  0  0  0  0  0  0  0  0999 V2000
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (672)
672

>  <Formula> (672)
C12H21ClN2O3S

>  <MolWeight> (672)
308.82474

>  <Cat> (672)
S2509

>  <Name> (672)
Sotalol HCl

>  <Synonyms> (672)
Sotalex

>  <Target> (672)
Adrenergic Receptor

>  <Form> (672)
Hydrochloride

>  <CAS> (672)
959-24-0

>  <URL> (672)
http://www.selleckchem.com/products/Sotalol-hydrochloride(Betapace).html

$$$$
Spectinomycin  HCl.cdx
csChFnd80/03291913072D

 28 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    6.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    4.8417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.1417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    4.8417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    6.9417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    4.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    6.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    6.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    4.2313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    4.2313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 11 15  2  0  0  0  0
  9 16  1  1  0  0  0
  8 17  1  1  0  0  0
  3 18  1  1  0  0  0
  2 19  1  1  0  0  0
  1 20  1  1  0  0  0
  6 21  1  6  0  0  0
  5 22  1  6  0  0  0
 13 23  1  6  0  0  0
  4 24  1  1  0  0  0
 20 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
>  <Mol_ID> (673)
673

>  <Formula> (673)
C14H26Cl2N2O7

>  <MolWeight> (673)
405.27144

>  <Cat> (673)
S2510

>  <Name> (673)
Spectinomycin 2HCl

>  <Synonyms> (673)
Actinospectacin

>  <Target> (673)
Antifection

>  <Form> (673)
dihydrochloride

>  <CAS> (673)
21736-83-4

>  <URL> (673)
www.selleckchem.com/products/Spectinomycin--hydrochloride.html

$$$$
Sulfadoxine.cdx
csChFnd80/03291913072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    4.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    1.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (674)
674

>  <Formula> (674)
C12H14N4O4S

>  <MolWeight> (674)
310.32896

>  <Cat> (674)
S2511

>  <Name> (674)
Sulfadoxine (Sulphadoxine)

>  <Synonyms> (674)
Sulphadoxine

>  <Target> (674)
Antifection

>  <Form> (674)
Free Base

>  <CAS> (674)
2447-57-6

>  <URL> (674)
http://www.selleckchem.com/products/Sulfadoxine(Sulphadoxine).html

$$$$
Terbinafine hydrochloride.cdx
csChFnd80/03291913072D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7389    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  3  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <Mol_ID> (675)
675

>  <Formula> (675)
C21H26ClN

>  <MolWeight> (675)
327.89084

>  <Cat> (675)
S2557

>  <Name> (675)
Terbinafine hydrochloride (Lamisil)

>  <Synonyms> (675)
Zabel

>  <Target> (675)
Antifection

>  <Form> (675)
Hydrochloride

>  <CAS> (675)
78628-80-5

>  <URL> (675)
www.selleckchem.com/products/Terbinafine-hydrochloride(Zabel).html

$$$$
Vardenafil hydrochloride trihydrate.cdx
csChFnd80/03291913072D

 38 37  0  0  0  0  0  0  0  0999 V2000
    4.8518    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    4.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    5.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    5.5392    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098    2.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1222    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1222    4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098    5.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849    6.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1849    6.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    5.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    2.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    4.8368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7553    5.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7553    6.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    7.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    6.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    9.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868    5.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9097    6.2368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868    7.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5179    3.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5179    8.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8826    3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3137    2.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4338    3.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0338    3.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7338    2.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  2  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 18  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 24  2  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (676)
676

>  <Formula> (676)
C23H39ClN6O7S

>  <MolWeight> (676)
579.10976

>  <Cat> (676)
S2515

>  <Name> (676)
Vardenafil Hydrochloride Trihydrate (Vivanza

>  <Synonyms> (676)
Levitra 

>  <Target> (676)
PDE

>  <Form> (676)
Hydrochloride trihydrate

>  <CAS> (676)
224785-90-4

>  <URL> (676)
http://www.selleckchem.com/products/Vardenafil(Vivanza).html

$$$$
Maprotiline hydrochloride.cdx
csChFnd80/03291913072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624    1.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5098    2.5083    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  7  1  0  0  0  0
M  END
>  <Mol_ID> (677)
677

>  <Formula> (677)
C20H24ClN

>  <MolWeight> (677)
313.86426

>  <Cat> (677)
S2517

>  <Name> (677)
Maprotiline hydrochloride

>  <Synonyms> (677)
Deprilept, Ludiomil, Psymion

>  <Target> (677)
Reuptake inhibitor

>  <Form> (677)
Hydrochloride

>  <CAS> (677)
10347-81-6

>  <URL> (677)
http://www.selleckchem.com/products/Maprotiline-hydrochloride.html

$$$$
Naphazoline hydrochloride.cdx
csChFnd80/03291913072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9201    3.3104    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (678)
678

>  <Formula> (678)
C14H15ClN2

>  <MolWeight> (678)
246.7353

>  <Cat> (678)
S2519

>  <Name> (678)
Naphazoline hydrochloride (Naphcon)

>  <Synonyms> (678)
Naphcon, Albalon

>  <Target> (678)
Adrenergic Receptor

>  <Form> (678)
Hydrochloride

>  <CAS> (678)
550-99-2

>  <URL> (678)
http://www.selleckchem.com/products/Naphazoline-hydrochloride-Naphcon.html

$$$$
Epinephrine bitartrate.cdx
csChFnd80/03291913072D

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.4122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    5.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.4146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    3.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8193    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8193    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6069    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2484    1.4024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2484    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4609    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4609    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  6  0  0  0
 15 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (679)
679

>  <Formula> (679)
C13H19NO9

>  <MolWeight> (679)
333.29126

>  <Cat> (679)
S2521

>  <Name> (679)
Epinephrine bitartrate (Adrenalinium)

>  <Synonyms> (679)
D02149, Adrenalinetartrate, Adrenaline tatrate, Epinephrine Acid Tartrate 

>  <Target> (679)
Adrenergic Receptor

>  <Form> (679)
tartrate

>  <CAS> (679)
51-42-3

>  <URL> (679)
http://www.selleckchem.com/products/Epinephrine-bitartrate-Adrenalinium.html

$$$$
L-Adrenaline.cdx
csChFnd80/03291913072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (680)
680

>  <Formula> (680)
C9H13NO3

>  <MolWeight> (680)
183.20442

>  <Cat> (680)
S2522

>  <Name> (680)
L-Adrenaline (Epinephrine)

>  <Synonyms> (680)
Adrenaline, d-Adrenaline, Adnephrine, Adrenalin, Chelafrin, Epinefrina, Epinephran, Epirenan, Exadri 

>  <Target> (680)
Adrenergic Receptor

>  <Form> (680)
Free Base

>  <CAS> (680)
51-43-4

>  <URL> (680)
http://www.selleckchem.com/products/L-Adrenaline-Epinephrine.html

$$$$
Phenytoin.cdx
csChFnd80/03291913072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.1249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    4.1353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    4.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    6.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    3.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  8  1  0  0  0  0
M  END
>  <Mol_ID> (681)
681

>  <Formula> (681)
C15H12N2O2

>  <MolWeight> (681)
252.26798

>  <Cat> (681)
S2525

>  <Name> (681)
Phenytoin (Lepitoin)

>  <Synonyms> (681)
Di-Hydan, Dihycon, Dilabid, Diphedan, Diphenat, Diphenylan, Diphenylhydantoin, Hydantol, Lehydan, NS

>  <Target> (681)
Sodium Channel

>  <Form> (681)
Free Base

>  <CAS> (681)
57-41-0

>  <URL> (681)
http://www.selleckchem.com/products/Phenytoin-Lepitoin.html

$$$$
Ciclopirox.cdx
csChFnd80/03291913072D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  2  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <Mol_ID> (682)
682

>  <Formula> (682)
C12H17NO2

>  <MolWeight> (682)
207.26888

>  <Cat> (682)
S2528

>  <Name> (682)
Ciclopirox (Penlac)

>  <Synonyms> (682)
Batrafen, Loprox, Mycoster, Stieprox, HOE 296b 

>  <Target> (682)
ATPase

>  <Form> (682)
Free Base

>  <CAS> (682)
29342-05-0

>  <URL> (682)
http://www.selleckchem.com/products/Ciclopirox-Penlac.html

$$$$
Dopamine hydrochloride.cdx
csChFnd80/03291913072D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.8622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (683)
683

>  <Formula> (683)
C8H12ClNO2

>  <MolWeight> (683)
189.63938

>  <Cat> (683)
S2529

>  <Name> (683)
Dopamine hydrochloride (Inotropin)

>  <Synonyms> (683)
ASL 279, Cardiosteril, Dopamine Fresenius, Dopastat, Intropin, Rascordin, Revivan, Tensamin 

>  <Target> (683)
Dopamine Receptor

>  <Form> (683)
Hydrochloride 

>  <CAS> (683)
62-31-7

>  <URL> (683)
http://www.selleckchem.com/products/Dopamine-hydrochloride-Inotropin.html

$$$$
Asaraldehyde.cdx
csChFnd80/03291913072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (684)
684

>  <Formula> (684)
C10H12O4

>  <MolWeight> (684)
196.19988

>  <Cat> (684)
S2531

>  <Name> (684)
Asaraldehyde (Asaronaldehyde)

>  <Synonyms> (684)
Asaronaldehyde, Asarylaldehyde, NSC 89299 

>  <Target> (684)
COX

>  <Form> (684)
Free Base

>  <CAS> (684)
4460-86-0 

>  <URL> (684)
http://www.selleckchem.com/products/Asaraldehyde-Asaronaldehyde.html

$$$$
L-Ascorbyl 6-palmitate.cdx
csChFnd80/03291913072D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.4680    0.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    1.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1705    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    4.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    4.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    1.3923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1528    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652    1.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5776    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7901    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0025    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2149    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4274    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6398    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8522    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0647    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2771    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4895    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7020    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9144    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1268    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3393    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5517    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7641    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5776    3.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9682    0.4679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  2  0  0  0  0
  9 29  1  6  0  0  0
  2 30  1  6  0  0  0
M  END
>  <Mol_ID> (685)
685

>  <Formula> (685)
C22H38O7

>  <MolWeight> (685)
414.53292

>  <Cat> (685)
S2532

>  <Name> (685)
L-Ascorbyl 6-palmitate

>  <Synonyms> (685)
Ascorbic palmitate, Ascorbyl monopalmitate, Ascorbyl palmitate, E 304, Grindox 562, L-Ascorbyl 6-pal 

>  <Target> (685)
Others

>  <Form> (685)
Free Base

>  <CAS> (685)
137-66-6

>  <URL> (685)
http://www.selleckchem.com/products/L-Ascorbyl-6-palmitate.html

$$$$
Ritodrine hydrochloride.cdx
csChFnd80/03291913072D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790    4.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872    0.7477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4784    2.6542    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  1  0  0  0
  9 21  1  1  0  0  0
  8 22  1  6  0  0  0
  9 23  1  6  0  0  0
M  END
>  <Mol_ID> (686)
686

>  <Formula> (686)
C17H22ClNO3

>  <MolWeight> (686)
323.81448

>  <Cat> (686)
S2533

>  <Name> (686)
Ritodrine hydrochloride (Yutopar)

>  <Synonyms> (686)
DU 21220; Miolene; NSC 291565

>  <Target> (686)
Adrenergic Receptor

>  <Form> (686)
Hydrochloride

>  <CAS> (686)
23239-51-2

>  <URL> (686)
www.selleckchem.com/products/Ritodrine-hydrochloride-Yutopar.html

$$$$
Isoconazole nitrate.cdx
csChFnd80/03291913072D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0398    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8350    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    6.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0398    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.9277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    8.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    9.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653   10.6111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959   10.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.2325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.0398    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1078    1.2082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.8054    2.4165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8054    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7127    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 11  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (687)
687

>  <Formula> (687)
C18H15Cl4N3O4

>  <MolWeight> (687)
479.1414

>  <Cat> (687)
S2534

>  <Name> (687)
Isoconazole nitrate (Travogen)

>  <Synonyms> (687)
Adestan G 100, Fazol, Gyno-Travogen, R 15454, Travogyn 

>  <Target> (687)
Antifection

>  <Form> (687)
Nitrate 

>  <CAS> (687)
24168-96-5

>  <URL> (687)
http://www.selleckchem.com/products/Isoconazole-nitrate-Travogen.html

$$$$
Miconazole.cdx
csChFnd80/03291913072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6208    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9902    3.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    5.1169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7534    6.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 12  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 14  1  0  0  0  0
 15 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
>  <Mol_ID> (688)
688

>  <Formula> (688)
C18H14Cl4N2O

>  <MolWeight> (688)
416.12856

>  <Cat> (688)
S2536

>  <Name> (688)
Miconazole (Monistat)

>  <Synonyms> (688)
Daktarin IV, MJR 1762, Monistat IV, NSC 170986, R 18134, Zimybase 

>  <Target> (688)
Others

>  <Form> (688)
Free Base

>  <CAS> (688)
22916-47-8

>  <URL> (688)
http://www.selleckchem.com/products/Miconazole-Monistat.html

$$$$
Secnidazole.cdx
csChFnd80/03291913072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4680    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705    5.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    5.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9765    4.8348    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2272    2.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0432    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (689)
689

>  <Formula> (689)
C7H11N3O3

>  <MolWeight> (689)
185.18054

>  <Cat> (689)
S2537

>  <Name> (689)
Secnidazole (Flagentyl)

>  <Synonyms> (689)
PM 185184, RP 14539, Sindose, Secnil

>  <Target> (689)
Antifection

>  <Form> (689)
Free Base

>  <CAS> (689)
3366-95-8

>  <URL> (689)
http://www.selleckchem.com/products/Secnidazole-Flagentyl.html

$$$$
untitled.cdx
csChFnd80/03291913072D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.2951    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7412    2.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4246    6.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2122    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1718    5.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6991    6.7035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  8 13  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 23  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (690)
690

>  <Formula> (690)
C19H18ClN3O5S

>  <MolWeight> (690)
435.88132

>  <Cat> (690)
S3002

>  <Name> (690)
Rivaroxaban (Xarelto)

>  <Synonyms> (690)
N/A 

>  <Target> (690)
Factor Xa

>  <Form> (690)
Free Base

>  <CAS> (690)
366789-02-8

>  <URL> (690)
http://www.selleckchem.com/products/Rivaroxaban.html

$$$$
fty720.cdx
csChFnd80/03291913072D

 23 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8712    3.0198    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (691)
691

>  <Formula> (691)
C19H34ClNO2

>  <MolWeight> (691)
343.93176

>  <Cat> (691)
S5002

>  <Name> (691)
Fingolimod (FTY720) HCl

>  <Synonyms> (691)
Gilenia 

>  <Target> (691)
S1P Receptor, Bcr-Abl, PKC

>  <Form> (691)
Hydrochloride

>  <URL> (691)
http://www.selleckchem.com/products/FTY720.html

$$$$
P.cdx
csChFnd80/03291913072D

 57 60  0  0  0  0  0  0  0  0999 V2000
    3.6331   14.0073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331   12.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0664   14.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.7098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4206   14.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   14.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   16.1098    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2046    3.5415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 16 45  1  0  0  0  0
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 49 50  1  0  0  0  0
 38 51  1  1  0  0  0
 51 52  1  0  0  0  0
 40 53  1  6  0  0  0
 40 54  1  0  0  0  0
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 56 55  2  0  0  0  0
 56 57  1  0  0  0  0
M  END
>  <Mol_ID> (692)
692

>  <Formula> (692)
C43H68ClNO11

>  <MolWeight> (692)
810.45312

>  <Cat> (692)
S5004

>  <Name> (692)
Pimecrolimus

>  <Synonyms> (692)
Elidel, SDZ-ASM-981

>  <Target> (692)
Others

>  <Form> (692)
Free Base

>  <CAS> (692)
137071-32-0

>  <URL> (692)
http://www.selleckchem.com/products/Pimecrolimus.html

$$$$
Toremifene Citrate.cdx
csChFnd80/03291913072D

 42 43  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (696)
696

>  <Formula> (696)
C28H23N7O2

>  <MolWeight> (696)
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>  <Synonyms> (696)
N/A 

>  <Target> (696)
PI3K 

>  <Form> (696)
Free Base

>  <CAS> (696)
900185-02-6

>  <URL> (696)
http://www.selleckchem.com/products/PIK-294.html

$$$$
TAME.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (697)
697

>  <Formula> (697)
C14H22N4O4S

>  <MolWeight> (697)
342.41388

>  <Cat> (697)
S2225 

>  <Name> (697)
TAME

>  <Synonyms> (697)
N/A

>  <Target> (697)
APC

>  <Form> (697)
Free Base

>  <CAS> (697)
901-47-3

>  <URL> (697)
http://www.selleckchem.com/products/TAME.html

$$$$
Telatinib (BAY 57-9352).cdx
csChFnd80/03291913072D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (698)
698

>  <Formula> (698)
C20H16ClN5O3

>  <MolWeight> (698)
409.82574

>  <Cat> (698)
S2231

>  <Name> (698)
Telatinib (BAY 57-9352)

>  <Synonyms> (698)
N/A 

>  <Target> (698)
VEGFR, PDGFR, c-Kit

>  <Form> (698)
Free Base

>  <CAS> (698)
332012-40-5

>  <URL> (698)
http://www.selleckchem.com/products/Telatinib-BAY-57-9352.html

$$$$
Neohesperidin.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (699)
699

>  <Formula> (699)
C28H34O15

>  <MolWeight> (699)
610.56056

>  <Cat> (699)
S2332

>  <Name> (699)
Neohesperidin

>  <Synonyms> (699)
N/A

>  <Target> (699)
ROS

>  <Form> (699)
Free Base

>  <CAS> (699)
13241-33-3 

>  <URL> (699)
http://www.selleckchem.com/products/Neohesperidin.html

$$$$
Clomipramine hydrochloride.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (700)
700

>  <Formula> (700)
C19H24Cl2N2

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S2541

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Clomipramine hydrochloride (Anafranil)

>  <Synonyms> (700)
Anafranil

>  <Target> (700)
5-HT Receptor

>  <Form> (700)
Hydrochloride

>  <CAS> (700)
17321-77-6

>  <URL> (700)
http://www.selleckchem.com/products/Clomipramine-hydrochloride-Anafranil.html

$$$$
Acetanilide.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (701)
701

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S2538

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Acetanilide (Antifebrin)

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N-phenylacetamide, Acetanil, Acetamidobenzene, Acetylaniline, NSC 7636 

>  <Target> (701)
Others

>  <Form> (701)
Free Base

>  <CAS> (701)
103-84-4

>  <URL> (701)
http://www.selleckchem.com/products/Acetanilide-Antifebrin.html

$$$$
Phenformin hydrochloride.cdx
csChFnd80/03291913072D

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702

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C10H16ClN5

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241.72054

>  <Cat> (702)
S2542

>  <Name> (702)
Phenformin hydrochloride 

>  <Synonyms> (702)
N/A

>  <Target> (702)
AMPK

>  <Form> (702)
Hydrochloride 

>  <CAS> (702)
834-28-6

>  <URL> (702)
http://www.selleckchem.com/products/Phenformin-hydrochloride.html

$$$$
erythromycin.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (703)
703

>  <Formula> (703)
C37H67NO13

>  <MolWeight> (703)
733.92678

>  <Cat> (703)
s1635

>  <Name> (703)
Erythromycin

>  <Synonyms> (703)
E-Mycin

>  <Target> (703)
Antifection

>  <Form> (703)
Free Base

>  <CAS> (703)
114-07-8

>  <URL> (703)
http://www.selleckchem.com/products/Erythromycin(E-Mycin).ht

$$$$
AZD5438.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (704)
704

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C18H21N5O2S

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>  <Name> (704)
AZD5438

>  <Synonyms> (704)
N/A 

>  <Target> (704)
CDK

>  <Form> (704)
Free Base

>  <CAS> (704)
602306-29-6 

>  <URL> (704)
http://www.selleckchem.com/products/AZD5438.html

$$$$
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csChFnd80/03291913072D

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M  END
>  <Mol_ID> (705)
705

>  <Formula> (705)
C20H24FN5O3

>  <MolWeight> (705)
401.4346632

>  <Cat> (705)
S2623

>  <Name> (705)
Omecamtiv mecarbil (CK-1827452)

>  <Synonyms> (705)
CK-1827452, CK1827452 

>  <Target> (705)
ATPase

>  <Form> (705)
Free Base

>  <CAS> (705)
873697-71-3

>  <URL> (705)
http://www.selleckchem.com/products/Omecamtiv-mecarbil-CK-1827452.html

$$$$
MG132.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (706)
706

>  <Formula> (706)
C26H41N3O5

>  <MolWeight> (706)
475.62084

>  <Cat> (706)
S2619

>  <Name> (706)
MG-132

>  <Synonyms> (706)
N/A 

>  <Target> (706)
Proteasome

>  <Form> (706)
Free Base

>  <CAS> (706)
133407-82-6 

>  <URL> (706)
http://www.selleckchem.com/products/MG132.html

$$$$
OSI-027.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (707)
707

>  <Formula> (707)
C21H22N6O3

>  <MolWeight> (707)
406.43778

>  <Cat> (707)
S2624

>  <Name> (707)
OSI-027

>  <Synonyms> (707)
N/A 

>  <Target> (707)
mTOR

>  <Form> (707)
Free Base

>  <CAS> (707)
936890-98-1

>  <URL> (707)
http://www.selleckchem.com/products/OSI027.html

$$$$
PP121.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (708)
708

>  <Formula> (708)
C17H17N7

>  <MolWeight> (708)
319.36378

>  <Cat> (708)
S2622

>  <Name> (708)
PP-121

>  <Synonyms> (708)
N/A

>  <Target> (708)
DNA-PK, mTOR, PDGF

>  <Form> (708)
Free Base

>  <CAS> (708)
1092788-83-4

>  <URL> (708)
http://www.selleckchem.com/products/PP121.html

$$$$
Trospium chloride.cdx
csChFnd80/03291913072D

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   11.3293    3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6293    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2293    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2241    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2241    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4366    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117   10.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483   11.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553   11.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578   10.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  1  0  0  0
  5 11  1  6  0  0  0
  9 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 16 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 16  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32  6  1  0  0  0  0
M  END
>  <Mol_ID> (709)
709

>  <Formula> (709)
C25H30ClNO3

>  <MolWeight> (709)
427.9636

>  <Cat> (709)
S2549

>  <Name> (709)
Trospium chloride (Sanctura)

>  <Synonyms> (709)
Sanctura

>  <Target> (709)
AChR

>  <Form> (709)
quaternary-N chloride salt

>  <CAS> (709)
10405-02-4

>  <URL> (709)
http://www.selleckchem.com/products/Trospium-chloride-Sanctura.html

$$$$
Tolterodine tartrate.cdx
csChFnd80/03291913072D

 34 34  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    7.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    4.9097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6242    5.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0291    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7291    6.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7291    4.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0291    3.1873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1291    4.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7291    1.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6291    3.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0291    0.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1291    1.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 10 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 10  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  6  0  0  0
 29 31  1  0  0  0  0
 29 32  1  6  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (710)
710

>  <Formula> (710)
C26H37NO7

>  <MolWeight> (710)
475.57448

>  <Cat> (710)
S2550

>  <Name> (710)
Tolterodine tartrate (Detrol LA)

>  <Synonyms> (710)
Detrol LA, Kabi-2234, PNU-200583E 

>  <Target> (710)
AChR

>  <Form> (710)
Tartrate 

>  <CAS> (710)
124937-52-6

>  <URL> (710)
http://www.selleckchem.com/products/Tolterodine-tartrate-Detrol-LA.html

$$$$
WP1130.cdx
csChFnd80/03291913072D

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4965    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    3.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810    2.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    4.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6914    3.4965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9018    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6914    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9018    5.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1122    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9018    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1143    0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3267    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3267    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1143    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 15 13  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 16  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (711)
711

>  <Formula> (711)
C19H18BrN3O

>  <MolWeight> (711)
384.26972

>  <Cat> (711)
S2243

>  <Name> (711)
Degrasyn (WP1130)

>  <Synonyms> (711)
N/A

>  <Target> (711)
DUB, Bcr-Abl

>  <Form> (711)
Free Base

>  <CAS> (711)
856243-80-6

>  <URL> (711)
http://www.selleckchem.com/products/WP1130.html

$$$$
Clomifene citrate.cdx
csChFnd80/03291913072D

 42 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6037    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   12.1075    8.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    7.6061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    8.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    7.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0041    0.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2166    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4248    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6330    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0495    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2577    0.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0495    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2166    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6330    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4248    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9954    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 10 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 31 38  2  0  0  0  0
 33 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 33 42  1  0  0  0  0
M  END
>  <Mol_ID> (712)
712

>  <Formula> (712)
C32H36ClNO8

>  <MolWeight> (712)
598.08314

>  <Cat> (712)
S2561

>  <Name> (712)
Clomifene citrate (Serophene)

>  <Synonyms> (712)
Clomid, Serophene, Milophene

>  <Target> (712)
Estrogen/progestogen Receptor

>  <Form> (712)
Citrate

>  <CAS> (712)
50-41-9

>  <URL> (712)
http://www.selleckchem.com/products/Clomifene-citrate-Serophene.html

$$$$
Cloxacillin sodium.cdx
csChFnd80/03291913072D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.9743    5.3667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9743    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743    3.9667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743    5.3667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7058    3.5340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5287    4.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7058    5.7993    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    6.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    3.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    5.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    6.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    7.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    7.4773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    8.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    7.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699    8.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699    9.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   10.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    9.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368   10.2749    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9878    2.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    5.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1369    2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2034    1.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5015    1.9171    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.0469   10.3832    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.3743    6.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  1  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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  9 12  1  0  0  0  0
 11 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 22 23  1  0  0  0  0
  2 24  2  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  5 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  4 31  1  6  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (713)
713

>  <Formula> (713)
C19H19ClN3NaO6S

>  <MolWeight> (713)
475.87843

>  <Cat> (713)
S2564

>  <Name> (713)
Cloxacillin sodium

>  <Synonyms> (713)
Cloxapen, Cloxacap, Orbenin

>  <Target> (713)
Antifection

>  <Form> (713)
Sodium Salt & hydrate

>  <CAS> (713)
7081-44-9

>  <URL> (713)
http://www.selleckchem.com/products/Cloxacillin-sodium-Cloxacap.html

$$$$
Niacin(acid).cdx
csChFnd80/03291913072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (714)
714

>  <Formula> (714)
C6H5NO2

>  <MolWeight> (714)
123.1094

>  <Cat> (714)
S1744 

>  <Name> (714)
Niacin (Nicotinic acid)

>  <Synonyms> (714)
Vitamin B3, Niacinamide, Nicotinic acid

>  <Target> (714)
Vitamin

>  <Form> (714)
Free Base

>  <CAS> (714)
59-67-6

>  <URL> (714)
http://www.selleckchem.com/products/Niacin(Nicotinic-acid).html

$$$$
Isoprenaline hydrochloride.cdx
csChFnd80/03291913072D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4472    1.4972    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (715)
715

>  <Formula> (715)
C11H18ClNO3

>  <MolWeight> (715)
247.71852

>  <Cat> (715)
S2566

>  <Name> (715)
Isoprenaline hydrochloride

>  <Synonyms> (715)
Isuprel, Isadrine, Euspiran, Proternol, NSC 37745, NSC 89747 

>  <Target> (715)
Adrenergic Receptor

>  <Form> (715)
Hydrochloride

>  <CAS> (715)
51-30-9

>  <URL> (715)
http://www.selleckchem.com/products/Isoprenaline-hydrochloride.html

$$$$
BKM-120.cdx
csChFnd80/03291913072D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    5.5951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  8  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 18  1  0  0  0  0
M  END
>  <Mol_ID> (716)
716

>  <Formula> (716)
C18H21F3N6O2

>  <MolWeight> (716)
410.3935496

>  <Cat> (716)
S2247 

>  <Name> (716)
BKM120 (NVP-BKM120)

>  <Synonyms> (716)
N/A 

>  <Target> (716)
PI3K

>  <Form> (716)
Free Base

>  <CAS> (716)
944396-07-0

>  <URL> (716)
http://www.selleckchem.com/products/BKM-120.html

$$$$
CX-4945.cdx
csChFnd80/03291913072D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.6903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (717)
717

>  <Formula> (717)
C19H12ClN3O2

>  <MolWeight> (717)
349.77048

>  <Cat> (717)
S2248

>  <Name> (717)
cx-4945 (Silmitasertib)

>  <Synonyms> (717)
N/A 

>  <Target> (717)
PKC

>  <Form> (717)
Free Base

>  <CAS> (717)
1009820-21-6

>  <URL> (717)
http://www.selleckchem.com/products/cx-4945-silmitasertib.html

$$$$
GW3965 hydrochloride.cdx
csChFnd80/03291913072D

 42 44  0  0  0  0  0  0  0  0999 V2000
    3.6247    8.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    6.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    6.1449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    6.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    6.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9362    4.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    6.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    6.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    8.2400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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Liver X Receptor

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hydrochloride

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405911-17-3

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700874-72-2

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284035-33-2

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mTOR

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1144068-46-1

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http://www.selleckchem.com/products/wye-125132.html

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ab120342 

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Cannabinoid Receptor

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Free Base

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868273-06-7

>  <URL> (745)
http://www.selleckchem.com/products/Org-27569.html

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>  <Name> (746)
Odanacatib (MK 0822)

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MK0822

>  <Target> (746)
Cathepsin K

>  <Form> (746)
Free Base

>  <CAS> (746)
603139-19-1

>  <URL> (746)
http://www.selleckchem.com/products/Odanacatib-(MK0822).html

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>  <Synonyms> (747)
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IGF-1R

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1001350-96-4

>  <URL> (747)
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Cannabinoid Receptor

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Free Base

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444912-48-5

>  <URL> (748)
http://www.selleckchem.com/products/AM-1241.html

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>  <Target> (749)
IL Receptor

>  <Form> (749)
Tosylate

>  <CAS> (749)
94055-76-2

>  <URL> (749)
http://www.selleckchem.com/products/suplatast-tosilate.html

$$$$
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GSK-3

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Free Base

>  <CAS> (750)
601514-19-6

>  <URL> (750)
http://www.selleckchem.com/products/TWS119.html

$$$$
untitled.cdx
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IGF-1R

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>  <URL> (751)
http://www.selleckchem.com/products/BMS-536924.html

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 30 26  2  0  0  0  0
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M  END
>  <Mol_ID> (752)
752

>  <Formula> (752)
C21H27N7O3

>  <MolWeight> (752)
425.48418

>  <Cat> (752)
S1113

>  <Name> (752)
GSK690693

>  <Synonyms> (752)
N/A

>  <Target> (752)
Akt

>  <Form> (752)
Free Base

>  <CAS> (752)
937174-76-0

>  <URL> (752)
http://www.selleckchem.com/products/GSK690693.html

$$$$
LIDEX-E (fluocinonide).cdx
csChFnd80/03291913072D

 37 41  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (753)
753

>  <Formula> (753)
C26H32F2O7

>  <MolWeight> (753)
494.5248864

>  <Cat> (753)
S2608

>  <Name> (753)
Fluocinonide (Vanos)

>  <Synonyms> (753)
Fluonex, Lidex, Lidex-E, Lonide, Lyderm 

>  <Target> (753)
Glucocorticoid Receptor

>  <Form> (753)
Free Base

>  <CAS> (753)
356-12-7

>  <URL> (753)
http://www.selleckchem.com/products/Fluocinonide(Vanos).html

$$$$
Ginkgolide A.cdx
csChFnd80/03291913072D

 31 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2229    2.4591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5544    2.8918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.2229    4.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    2.4591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7088    3.5918    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8859    4.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (754)
754

>  <Formula> (754)
C20H24O9

>  <MolWeight> (754)
408.39916

>  <Cat> (754)
S2026

>  <Name> (754)
Ginkgolide A

>  <Synonyms> (754)
BN52020

>  <Target> (754)
GABA Receptor

>  <Form> (754)
Free Base

>  <CAS> (754)
15291-75-5

>  <URL> (754)
http://www.selleckchem.com/products/ginkgolide-a.html

$$$$
Curcumin.cdx
csChFnd80/03291913072D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  5 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
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 12 18  2  0  0  0  0
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 17 20  2  0  0  0  0
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 24 17  1  0  0  0  0
 22 25  1  0  0  0  0
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 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (755)
755

>  <Formula> (755)
C21H20O6

>  <MolWeight> (755)
368.3799

>  <Cat> (755)
S1848

>  <Name> (755)
Curcumin

>  <Synonyms> (755)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (755)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (755)
Free Base

>  <CAS> (755)
458-37-7

>  <URL> (755)
http://www.selleckchem.com/products/Curcumin.html

$$$$
Ciproxifan.cdx
csChFnd80/03291913072D

 28 29  0  0  0  0  0  0  0  0999 V2000
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    9.4904    6.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (756)
756

>  <Formula> (756)
C20H22N2O6

>  <MolWeight> (756)
386.39848

>  <Cat> (756)
S2813

>  <Name> (756)
Ciproxifan Maleate

>  <Synonyms> (756)
FUB 359

>  <Target> (756)
Histamine Receptor 

>  <Form> (756)
Maleate

>  <CAS> (756)
184025-19-2

>  <URL> (756)
http://www.selleckchem.com/products/ciproxifan.html

$$$$
LY2603618.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (757)
757

>  <Formula> (757)
C18H22BrN5O3

>  <MolWeight> (757)
436.30298

>  <Cat> (757)
S2626

>  <Name> (757)
LY2603618 (IC-83)

>  <Synonyms> (757)
N/A 

>  <Target> (757)
Chk

>  <Form> (757)
Free Base

>  <CAS> (757)
911222-45-2

>  <URL> (757)
http://www.selleckchem.com/products/LY2603618-IC-83.html

$$$$
Dimethyl Fumarate.cdx
csChFnd80/03291913072D

 10  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (758)
758

>  <Formula> (758)
C6H8O4

>  <MolWeight> (758)
144.12532

>  <Cat> (758)
S2586 

>  <Name> (758)
Dimethyl Fumarate

>  <Synonyms> (758)
N/A

>  <Target> (758)
Others

>  <Form> (758)
Free Base

>  <CAS> (758)
624-49-7

>  <URL> (758)
http://www.selleckchem.com/products/dimethyl-Fumarate.html

$$$$
Clinofbrate.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (759)
759

>  <Formula> (759)
C28H36O6

>  <MolWeight> (759)
468.58184

>  <Cat> (759)
S2664

>  <Name> (759)
Clinofibrate

>  <Synonyms> (759)
Lipoclin

>  <Target> (759)
RAAS

>  <Form> (759)
Free Base

>  <CAS> (759)
30299-08-2

>  <URL> (759)
http://www.selleckchem.com/products/clinofibrate.html

$$$$
GSK1120212.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (764)
764

>  <Formula> (764)
C24H29ClN2O3

>  <MolWeight> (764)
428.95166

>  <Cat> (764)
S1139

>  <Name> (764)
ADL5859 HCl

>  <Synonyms> (764)
N/A 

>  <Target> (764)
Opioid Receptor

>  <Form> (764)
Hydrochloride

>  <CAS> (764)
850173-95-4

>  <URL> (764)
http://www.selleckchem.com/products/ADL-5859.html

$$$$
BMY7378.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (765)
765

>  <Formula> (765)
C22H33Cl2N3O3

>  <MolWeight> (765)
458.42172

>  <Cat> (765)
S2691

>  <Name> (765)
BMY 7378 Dihydrochloride

>  <Synonyms> (765)
N/A

>  <Target> (765)
5-HT Receptor

>  <Form> (765)
Dihydrochloride

>  <CAS> (765)
21102-95-4

>  <URL> (765)
http://www.selleckchem.com/products/bmy-7378.html

$$$$
Ciprofibrate.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (766)
766

>  <Formula> (766)
C13H14Cl2O3

>  <MolWeight> (766)
289.15446

>  <Cat> (766)
S2665

>  <Name> (766)
Ciprofibrate

>  <Synonyms> (766)
N/A

>  <Target> (766)
PPAR

>  <Form> (766)
Free Base

>  <CAS> (766)
52214-84-3

>  <URL> (766)
http://www.selleckchem.com/products/ciprofibrate.html

$$$$
PHA-665752.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (767)
767

>  <Formula> (767)
C32H34Cl2N4O4S

>  <MolWeight> (767)
641.60776

>  <Cat> (767)
S1070 

>  <Name> (767)
PHA-665752

>  <Synonyms> (767)
N/A 

>  <Target> (767)
c-Met

>  <Form> (767)
Free Base

>  <CAS> (767)
477575-56-7

>  <URL> (767)
http://www.selleckchem.com/products/PHA-665752.html

$$$$
Geldanamycin.cdx
csChFnd80/03291913072D

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C29H40N2O9

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S2713

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Geldanamycin

>  <Synonyms> (768)
N/A

>  <Target> (768)
HSP

>  <Form> (768)
Free Base

>  <CAS> (768)
30562-34-6

>  <URL> (768)
http://www.selleckchem.com/products/geldanamycin.html

$$$$
A769662.cdx
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769

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>  <Cat> (769)
S2697

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A-769662

>  <Synonyms> (769)
N/A

>  <Target> (769)
AMPK

>  <Form> (769)
Free Base

>  <CAS> (769)
844499-71-4

>  <URL> (769)
http://www.selleckchem.com/products/a-769662.html

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csChFnd80/03291913072D

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>  <Mol_ID> (770)
770

>  <Formula> (770)
C25H29Cl3N2O

>  <MolWeight> (770)
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>  <Cat> (770)
S2677

>  <Name> (770)
BRL-15572

>  <Synonyms> (770)
N/A

>  <Target> (770)
5-HT Receptor

>  <Form> (770)
Dihydrochloride

>  <CAS> (770)
193611-72-2

>  <URL> (770)
http://www.selleckchem.com/products/brl-15572.html

$$$$
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>  <Mol_ID> (771)
771

>  <Formula> (771)
C26H29N3O3

>  <MolWeight> (771)
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>  <Cat> (771)
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KX2-391

>  <Synonyms> (771)
N/A

>  <Target> (771)
Src

>  <Form> (771)
Free Base

>  <CAS> (771)
897016-82-9

>  <URL> (771)
http://www.selleckchem.com/products/kx2-391.html

$$$$
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IGF-1, ALK

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Free Base

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1116235-97-2

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208260-29-1

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>  <Mol_ID> (776)
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C30H33N7O

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N/A 

>  <Target> (776)
Aurora Kinase

>  <Form> (776)
Free Base

>  <CAS> (776)
942918-07-2

>  <URL> (776)
http://www.selleckchem.com/products/gsk1070916.html

$$$$
JTC801.cdx
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777

>  <Formula> (777)
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>  <Cat> (777)
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>  <Name> (777)
JTC-801

>  <Synonyms> (777)
N/A

>  <Target> (777)
Opioid Receptor

>  <Form> (777)
Hydrochloride

>  <CAS> (777)
244218-51-7

>  <URL> (777)
http://www.selleckchem.com/products/jtc-801.html

$$$$
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>  <Mol_ID> (778)
778

>  <Formula> (778)
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>  <MolWeight> (778)
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>  <Synonyms> (778)
N/A

>  <Target> (778)
JAK 

>  <Form> (778)
Free Base

>  <CAS> (778)
936091-26-8

>  <URL> (778)
http://www.selleckchem.com/products/tg-101348.html

$$$$
AZ3146.cdx
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779

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C24H32N6O3

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452.54928

>  <Cat> (779)
S2731

>  <Name> (779)
AZ 3146

>  <Synonyms> (779)
N/A

>  <Target> (779)
Kinesin

>  <Form> (779)
Free Base

>  <CAS> (779)
1124329-14-1

>  <URL> (779)
http://www.selleckchem.com/products/az-3146.html

$$$$
CH2132799.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (780)
780

>  <Formula> (780)
C15H19N7O3S

>  <MolWeight> (780)
377.42146

>  <Cat> (780)
S2699

>  <Name> (780)
CH5132799

>  <Synonyms> (780)
N/A

>  <Target> (780)
PI3K, mTOR

>  <Form> (780)
Free Base

>  <CAS> (780)
1007207-67-1

>  <URL> (780)
http://www.selleckchem.com/products/ch5132799.html

$$$$
GDC 0980.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (781)
781

>  <Formula> (781)
C23H30N8O3S

>  <MolWeight> (781)
498.6011

>  <Cat> (781)
S2696 

>  <Name> (781)
Apitolisib (GDC-0980, RG7422)

>  <Synonyms> (781)
N/A 

>  <Target> (781)
mTOR, PI3K

>  <Form> (781)
Free Base

>  <CAS> (781)
1032754-93-0

>  <URL> (781)
http://www.selleckchem.com/products/GDC-0980-RG7422.html

$$$$
Nepicastat hydrochloride.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (782)
782

>  <Formula> (782)
C14H16ClF2N3S

>  <MolWeight> (782)
331.8117464

>  <Cat> (782)
S2695

>  <Name> (782)
Nepicastat hydrochloride

>  <Synonyms> (782)
SYN117

>  <Target> (782)
Hydroxylase

>  <Form> (782)
Hydrochloride

>  <CAS> (782)
170151-24-3

>  <URL> (782)
http://www.selleckchem.com/products/nepicastat-hydrochloride.html

$$$$
Brompheniramine maleate.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (783)
783

>  <Formula> (783)
C20H23BrN2O4

>  <MolWeight> (783)
435.31162

>  <Cat> (783)
S2585

>  <Name> (783)
Brompheniramine hydrogen maleate

>  <Synonyms> (783)
N/A

>  <Target> (783)
Histamine Receptor

>  <Form> (783)
Maleate

>  <CAS> (783)
980-71-2

>  <URL> (783)
http://www.selleckchem.com/products/brompheniramine.html

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/03291913072D

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   13.1311    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7642    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7642    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  7 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
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 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (784)
784

>  <Formula> (784)
C24H26N2O4

>  <MolWeight> (784)
406.47424

>  <Cat> (784)
S1831

>  <Name> (784)
Carvedilol

>  <Synonyms> (784)
Coreg, Dilatrend

>  <Target> (784)
Adrenergic Receptor

>  <Form> (784)
Free Base

>  <CAS> (784)
72956-09-3

>  <URL> (784)
http://www.selleckchem.com/products/carvedilol.html

$$$$
Phenylephrine hydrochloride.cdx
csChFnd80/03291913072D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1347    3.0188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  8 12  1  1  0  0  0
  8 13  1  6  0  0  0
M  END
>  <Mol_ID> (785)
785

>  <Formula> (785)
C9H14ClNO2

>  <MolWeight> (785)
203.66596

>  <Cat> (785)
S2569

>  <Name> (785)
Phenylephrine hydrochloride

>  <Synonyms> (785)
N/A

>  <Target> (785)
Adrenergic Receptor

>  <Form> (785)
Hydrochloride

>  <CAS> (785)
61-76-7

>  <URL> (785)
http://www.selleckchem.com/products/Phenylephrine-hydrochloride.html

$$$$
ADONITOL.cdx
csChFnd80/03291913072D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  6  0  0  0
  4 10  1  1  0  0  0
M  END
>  <Mol_ID> (786)
786

>  <Formula> (786)
C5H12O5

>  <MolWeight> (786)
152.14578

>  <Cat> (786)
S2612 

>  <Name> (786)
Ribitol (Adonitol)

>  <Synonyms> (786)
Adonite 
)

>  <Target> (786)
Antifection

>  <Form> (786)
Free Base

>  <CAS> (786)
488-81-3 

>  <URL> (786)
http://www.selleckchem.com/products/ribitol-adonitol.html

$$$$

csChFnd80/03291913072D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.1306    3.5252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    4.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    3.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    2.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    2.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    3.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    2.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332    3.2884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332    4.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    5.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4456    2.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6580    3.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6580    4.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5703    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  2 10  2  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 14  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 17  1  0  0  0  0
 12 13  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (787)
787

>  <Formula> (787)
C16H25ClN2O

>  <MolWeight> (787)
296.8355

>  <Cat> (787)
S3189

>  <Name> (787)
Ropinirole HCl

>  <Synonyms> (787)
N/A 

>  <Target> (787)
Dopamine Receptor

>  <Form> (787)
HCl

>  <CAS> (787)
91374-20-8

>  <URL> (787)
http://www.selleckchem.com/products/ropinirole-hydrochloride.html

$$$$
(+,-)-Octopamine hydrochloride.cdx
csChFnd80/03291913072D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.3703    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.3703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (788)
788

>  <Formula> (788)
C8H12ClNO2

>  <MolWeight> (788)
189.63938

>  <Cat> (788)
S3188

>  <Name> (788)
(+,-)-Octopamine HCl

>  <Synonyms> (788)
N/A 

>  <Target> (788)
Dopamine Receptor

>  <Form> (788)
HCl

>  <CAS> (788)
770-05-8

>  <URL> (788)
http://www.selleckchem.com/products/octopamine-hcl.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/03291913072D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    4.4504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.3504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.8479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.4504    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9576    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
  2 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 14 20  1  6  0  0  0
 15 21  1  1  0  0  0
 17 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (789)
789

>  <Formula> (789)
C21H21Cl2NO5

>  <MolWeight> (789)
438.30114

>  <Cat> (789)
S2679

>  <Name> (789)
Flavopiridol (Alvocidib) HCl

>  <Synonyms> (789)
N/A

>  <Target> (789)
CDK

>  <Form> (789)
Hydrochloride

>  <CAS> (789)
131740-09-5

>  <URL> (789)
http://www.selleckchem.com/products/flavopiridol-hydrochloride.html

$$$$
PH797804.cdx
csChFnd80/03291913072D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8951   10.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951   10.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951   12.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951   13.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   13.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   12.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   14.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   15.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024   14.5240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049   13.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    9.6826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000   10.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Formula> (790)
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>  <Cat> (790)
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PH-797804

>  <Synonyms> (790)
N/A

>  <Target> (790)
p38 MAPK

>  <Form> (790)
Free Base

>  <CAS> (790)
586379-66-0

>  <URL> (790)
http://www.selleckchem.com/products/ph-797804.html

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N/A

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EGFR

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Free Base

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1110813-31-4

>  <URL> (791)
http://www.selleckchem.com/products/pf299804.html

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N/A

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GSK-3

>  <Form> (792)
Free Base

>  <CAS> (792)
264218-23-7

>  <URL> (792)
http://www.selleckchem.com/products/sb-415286.html

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mTOR 

>  <Form> (793)
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1224844-38-5

>  <URL> (793)
http://www.selleckchem.com/products/ink128.html

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668270-12-0

>  <URL> (794)
http://www.selleckchem.com/products/linagliptin-bi-1356.html

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Dinaciclib (SCH727965)

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N/A 

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CDK

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Free Base

>  <CAS> (795)
779353-01-4

>  <URL> (795)
http://www.selleckchem.com/products/dinaciclib-sch727965.html

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MK-5108 (VX-689)

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N/A 

>  <Target> (796)
Aurora Kinase

>  <Form> (796)
Free Base

>  <CAS> (796)
1010085-13-8

>  <URL> (796)
http://www.selleckchem.com/products/mk-5108-vx-689.html

$$$$
CP868569.cdx
csChFnd80/03291913072D

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>  <Synonyms> (797)
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>  <Target> (797)
PDGFR

>  <Form> (797)
Free Base

>  <CAS> (797)
670220-88-9

>  <URL> (797)
http://www.selleckchem.com/products/crenolanib-cp-868596.html

$$$$
Erdosteine.cdx
csChFnd80/03291913072D

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>  <Target> (798)
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Free Base

>  <CAS> (798)
84611-23-4 

>  <URL> (798)
http://www.selleckchem.com/products/erdosteine.html

$$$$
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M  END
>  <Mol_ID> (799)
799

>  <Formula> (799)
C30H26CaO6

>  <MolWeight> (799)
522.60184

>  <Cat> (799)
S1823 

>  <Name> (799)
Fenoprofen calcium

>  <Synonyms> (799)
Nalfon

>  <Target> (799)
Immunology & Inflammation related

>  <Form> (799)
Calcium salt

>  <CAS> (799)
34597-40-5 

>  <URL> (799)
http://www.selleckchem.com/products/fenoprofen-calcium.html

$$$$
PAC1.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (800)
800

>  <Formula> (800)
C23H28N4O2

>  <MolWeight> (800)
392.49402

>  <Cat> (800)
S2738

>  <Name> (800)
PAC-1

>  <Synonyms> (800)
Procaspase activating compound 1

>  <Target> (800)
Caspase

>  <Form> (800)
Free Base

>  <CAS> (800)
315183-21-2

>  <URL> (800)
http://www.selleckchem.com/products/pac-1.html

$$$$
Pramipexole.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (801)
801

>  <Formula> (801)
C10H17N3S

>  <MolWeight> (801)
211.32708

>  <Cat> (801)
S2460

>  <Name> (801)
Pramipexole (Mirapex)

>  <Synonyms> (801)
Mirapexin, Sifrol

>  <Target> (801)
Dopamine Receptor

>  <Form> (801)
Free Base

>  <CAS> (801)
104632-26-0

>  <URL> (801)
http://www.selleckchem.com/products/Pramipexole-Mirapex.html

$$$$
AG-1478.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (802)
802

>  <Formula> (802)
C16H14ClN3O2

>  <MolWeight> (802)
315.75426

>  <Cat> (802)
S2728

>  <Name> (802)
AG-1478 (Tyrphostin AG-1478)

>  <Synonyms> (802)
Tyrphostin AG-1478

>  <Target> (802)
EGFR

>  <Form> (802)
Free Base

>  <CAS> (802)
153436-53-4

>  <URL> (802)
http://www.selleckchem.com/products/ag-1478-tyrphostin-ag-1478.html

$$$$
PF-04691502.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (803)
803

>  <Formula> (803)
C22H27N5O4

>  <MolWeight> (803)
425.48088

>  <Cat> (803)
S2743

>  <Name> (803)
PF-04691502

>  <Synonyms> (803)
N/A

>  <Target> (803)
mTOR, PI3K, Akt

>  <Form> (803)
Free Base

>  <CAS> (803)
1013101-36-4 

>  <URL> (803)
http://www.selleckchem.com/products/pf-04691502.html

$$$$
Adenine hydrochloride.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (804)
804

>  <Formula> (804)
C5H6ClN5

>  <MolWeight> (804)
171.58764

>  <Cat> (804)
S1983

>  <Name> (804)
Adenine hydrochloride

>  <Synonyms> (804)
N/A

>  <Target> (804)
DNA/RNA Synthesis

>  <Form> (804)
Hydrochloride

>  <CAS> (804)
2922-28-3 

>  <URL> (804)
http://www.selleckchem.com/products/adenine-hydrochloride.html

$$$$
Benidipine hydrochloride.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (805)
805

>  <Formula> (805)
C28H32ClN3O6

>  <MolWeight> (805)
542.02318

>  <Cat> (805)
S2017

>  <Name> (805)
Benidipine hydrochloride

>  <Synonyms> (805)
N/A

>  <Target> (805)
calcium channel

>  <Form> (805)
Hydrochloride

>  <CAS> (805)
91599-74-5

>  <URL> (805)
http://www.selleckchem.com/products/benidipine-hydrochloride.html

$$$$
Clorsulon.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (806)
806

>  <Formula> (806)
C8H8Cl3N3O4S2

>  <MolWeight> (806)
380.65582

>  <Cat> (806)
S2613 

>  <Name> (806)
Clorsulon

>  <Synonyms> (806)
N/A

>  <Target> (806)
Antifection

>  <Form> (806)
Free Base

>  <CAS> (806)
60200-06-8

>  <URL> (806)
http://www.selleckchem.com/products/clorsulon.html

$$$$
RS-127445.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (807)
807

>  <Formula> (807)
C17H16FN3

>  <MolWeight> (807)
281.3274432

>  <Cat> (807)
S2698

>  <Name> (807)
RS-127445

>  <Synonyms> (807)
N/A

>  <Target> (807)
5-HT Receptor

>  <Form> (807)
Free Base

>  <CAS> (807)
199864-87-3

>  <URL> (807)
http://www.selleckchem.com/products/rs-127445.html

$$$$
Fluticasone propionate.cdx
csChFnd80/03291913072D

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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 23 33  1  0  0  0  0
 23 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (808)
808

>  <Formula> (808)
C25H31F3O5S

>  <MolWeight> (808)
500.5708496

>  <Cat> (808)
S1992

>  <Name> (808)
Fluticasone propionate (Flonase, Veramyst)

>  <Synonyms> (808)
N/A 

>  <Target> (808)
Glucocorticoid Receptor

>  <Form> (808)
Free Base

>  <CAS> (808)
80474-14-2

>  <URL> (808)
http://www.selleckchem.com/products/fluticasone-propionate-Flonase-Veramyst.html

$$$$
Formoterol fumarate.cdx
csChFnd80/03291913072D

 58 59  0  0  0  0  0  0  0  0999 V2000
   23.4623    5.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.2994    5.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5076    6.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0288   12.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5449   13.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2438   12.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5449   16.1995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5342    8.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6417   10.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503   12.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288    1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7277    2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6310    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9320    2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6310    1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1256    2.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3406    2.6905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6417    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2438    6.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2438    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5449    7.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5342    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6417    1.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    3.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
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 27 22  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 18 31  1  6  0  0  0
 21 32  1  1  0  0  0
 29 33  2  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 47  1  0  0  0  0
 50 53  1  0  0  0  0
 54 55  1  0  0  0  0
 55 51  1  0  0  0  0
 43 56  1  6  0  0  0
 46 57  1  1  0  0  0
 54 58  2  0  0  0  0
M  END
>  <Mol_ID> (809)
809

>  <Formula> (809)
C42H52N4O12

>  <MolWeight> (809)
804.88188

>  <Cat> (809)
S2020

>  <Name> (809)
Formoterol hemifumarate

>  <Synonyms> (809)
N/A

>  <Target> (809)
Adrenergic Receptor

>  <Form> (809)
Hemifumarate

>  <CAS> (809)
43229-80-7

>  <URL> (809)
http://www.selleckchem.com/products/formoterol-hemifumarate.html

$$$$
Ketotifen fumarate.cdx
csChFnd80/03291913072D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2570    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    0.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    3.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    5.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    5.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    3.9910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    4.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707    4.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8435    5.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9477    7.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2019    8.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9012    0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7200    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0960    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3084    3.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5166    2.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7249    3.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0960    1.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  1  1  0  0  0  0
  2 11  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  5  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
M  END
>  <Mol_ID> (810)
810

>  <Formula> (810)
C23H23NO5S

>  <MolWeight> (810)
425.49742

>  <Cat> (810)
S2024

>  <Name> (810)
Ketotifen fumarate (Zaditor)

>  <Synonyms> (810)
N/A 

>  <Target> (810)
Histamine Receptor

>  <Form> (810)
Fumarate 

>  <CAS> (810)
34580-14-8

>  <URL> (810)
http://www.selleckchem.com/products/ketotifen-fumarate-zaditor.html

$$$$
Lacidipine.cdx
csChFnd80/03291913072D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    8.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    8.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6879    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3879    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7928    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4928    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4928    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5928    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5928    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2977    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
  8 20  1  0  0  0  0
 20 33  2  0  0  0  0
M  END
>  <Mol_ID> (811)
811

>  <Formula> (811)
C26H33NO6

>  <MolWeight> (811)
455.54332

>  <Cat> (811)
S1994

>  <Name> (811)
Lacidipine (Lacipil, Motens)

>  <Synonyms> (811)
Lacipil, Motens

>  <Target> (811)
Calcium Channel 

>  <Form> (811)
Free Base

>  <CAS> (811)
103890-78-4

>  <URL> (811)
http://www.selleckchem.com/products/lacidipine-lacipil-motens.html

$$$$
MIRTAZAPINE (mirtazapine).cdx
csChFnd80/03291913072D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9370    0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    3.4117    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3641    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8739    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    2.7298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370    4.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5370    4.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  9 10  1  0  0  0  0
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 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
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 15  3  1  0  0  0  0
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 18 19  1  0  0  0  0
 19  5  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (812)
812

>  <Formula> (812)
C17H19N3

>  <MolWeight> (812)
265.35286

>  <Cat> (812)
S2016

>  <Name> (812)
Mirtazapine (Remeron, Avanza)

>  <Synonyms> (812)
N/A 

>  <Target> (812)
5-HT Receptor

>  <Form> (812)
Free Base

>  <CAS> (812)
85650-52-8 

>  <URL> (812)
http://www.selleckchem.com/products/mirtazapine-remeron-avanza.html

$$$$
Mometasone furoate.cdx
csChFnd80/03291913072D

 37 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.9395    7.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0271    6.6849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3395    7.1974    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3042    6.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5953    8.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3829    8.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3425    7.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 33  1  0  0  0  0
M  END
>  <Mol_ID> (813)
813

>  <Formula> (813)
C27H30Cl2O6

>  <MolWeight> (813)
521.4295

>  <Cat> (813)
S1987

>  <Name> (813)
Mometasone furoate

>  <Synonyms> (813)
N/A

>  <Target> (813)
Glucocorticoid Receptor

>  <Form> (813)
Furoate

>  <CAS> (813)
83919-23-7

>  <URL> (813)
http://www.selleckchem.com/products/mometasone-furoate.html

$$$$
Pidotimod.cdx
csChFnd80/03291913072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    7.5487    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3119    2.2528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6030    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6130    4.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9553    3.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    1.6834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4617    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  6  1  6  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12  9  1  6  0  0  0
  3  9  1  0  0  0  0
M  END
>  <Mol_ID> (814)
814

>  <Formula> (814)
C9H12N2O4S

>  <MolWeight> (814)
244.26758

>  <Cat> (814)
S3106

>  <Name> (814)
Pidotimod

>  <Synonyms> (814)
N/A 

>  <Target> (814)
Others

>  <Form> (814)
Free Base

>  <CAS> (814)
121808-62-6

>  <URL> (814)
http://www.selleckchem.com/products/pidotimod.html

$$$$
Pyridoxine hydrochloride.cdx
csChFnd80/03291913072D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.6461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  2  7  1  0  0  0  0
  9 10  1  0  0  0  0
  3  9  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (815)
815

>  <Formula> (815)
C8H12ClNO3

>  <MolWeight> (815)
205.63878

>  <Cat> (815)
S3113

>  <Name> (815)
Pyridoxine hydrochloride

>  <Synonyms> (815)
N/A 

>  <Target> (815)
Vitamin

>  <Form> (815)
Hydrochloride

>  <CAS> (815)
58-56-0

>  <URL> (815)
http://www.selleckchem.com/products/pyridoxine-hydrochloride.html

$$$$
Tetracaine hydrochloride.cdx
csChFnd80/03291913072D

 20 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    3.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    3.5098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7758    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 12 19  2  0  0  0  0
M  END
>  <Mol_ID> (816)
816

>  <Formula> (816)
C15H25ClN2O2

>  <MolWeight> (816)
300.8242

>  <Cat> (816)
S2573 

>  <Name> (816)
Tetracaine hydrochloride (Pontocaine)

>  <Synonyms> (816)
N/A 

>  <Target> (816)
Calcium Channel

>  <Form> (816)
Hydrochloride 

>  <CAS> (816)
136-47-0

>  <URL> (816)
http://www.selleckchem.com/products/tetracaine-hydrochloride-pontocaine.html

$$$$
Urapidil hydrochloride.cdx
csChFnd80/03291913072D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.6983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.2983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    3.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    4.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7805    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  2  0  0  0  0
  1 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (817)
817

>  <Formula> (817)
C20H30ClN5O3

>  <MolWeight> (817)
423.9369

>  <Cat> (817)
S2025

>  <Name> (817)
Urapidil hydrochloride

>  <Synonyms> (817)
N/A

>  <Target> (817)
5-HT Receptor

>  <Form> (817)
Hydrochloride

>  <CAS> (817)
64887-14-5

>  <URL> (817)
http://www.selleckchem.com/products/urapidil-hydrochloride.html

$$$$
Albendazole oxide.cdx
csChFnd80/03291913072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8329    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.8182    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8122    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5097    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8122    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9049    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6049    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (818)
818

>  <Formula> (818)
C12H15N3O3S

>  <MolWeight> (818)
281.3308

>  <Cat> (818)
S1836

>  <Name> (818)
Albendazole Oxide (Ricobendazole)

>  <Synonyms> (818)
N/A 

>  <Target> (818)
Microtubule Associated

>  <Form> (818)
Free Base

>  <CAS> (818)
54029-12-8

>  <URL> (818)
http://www.selleckchem.com/products/albendazole-oxide-ricobendazole.html

$$$$
Alibendol.cdx
csChFnd80/03291913072D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (819)
819

>  <Formula> (819)
C13H17NO4

>  <MolWeight> (819)
251.27838

>  <Cat> (819)
S1928

>  <Name> (819)
Alibendol

>  <Synonyms> (819)
N/A

>  <Target> (819)
Others

>  <Form> (819)
Free Base

>  <CAS> (819)
26750-81-2

>  <URL> (819)
http://www.selleckchem.com/products/alibendol.html

$$$$
Aspartame.cdx
csChFnd80/03291913072D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 13  1  0  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (820)
820

>  <Formula> (820)
C14H18N2O5

>  <MolWeight> (820)
294.30312

>  <Cat> (820)
S2036

>  <Name> (820)
Aspartame

>  <Synonyms> (820)
Nutrasweet

>  <Target> (820)
Others

>  <Form> (820)
Free Base

>  <CAS> (820)
22839-47-0

>  <URL> (820)
http://www.selleckchem.com/products/aspartame.html

$$$$
Bifonazole.cdx
csChFnd80/03291913072D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    7.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    8.4447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    8.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    7.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (821)
821

>  <Formula> (821)
C22H18N2

>  <MolWeight> (821)
310.39172

>  <Cat> (821)
S1854

>  <Name> (821)
Bifonazole

>  <Synonyms> (821)
N/A

>  <Target> (821)
Antifection

>  <Form> (821)
Free Base

>  <CAS> (821)
60628-96-8

>  <URL> (821)
http://www.selleckchem.com/products/bifonazole.html

$$$$
Phentolamine mesilate.cdx
csChFnd80/03291913072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910    6.2850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583    4.3233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0498    4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4498    4.5792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8498    4.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4498    5.9743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4498    3.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
  3 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  3  1  0  0  0  0
  7 16  1  0  0  0  0
 13 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  5  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (822)
822

>  <Formula> (822)
C18H23N3O4S

>  <MolWeight> (822)
377.45792

>  <Cat> (822)
S2038

>  <Name> (822)
Phentolamine Mesylate 

>  <Synonyms> (822)
Regitine

>  <Target> (822)
adrenergic receptor

>  <Form> (822)
Mesylate 

>  <CAS> (822)
65-28-1

>  <URL> (822)
http://www.selleckchem.com/products/phentolamine-mesilate.html

$$$$
Sulphadimethoxine.cdx
csChFnd80/03291913072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.0538    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431    3.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480    0.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  4  1  0  0  0  0
  2 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  2  1  0  0  0  0
  9 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (823)
823

>  <Formula> (823)
C12H14N4O4S

>  <MolWeight> (823)
310.32896

>  <Cat> (823)
S1962

>  <Name> (823)
Sulphadimethoxine

>  <Synonyms> (823)
Di-Methox, Albon

>  <Target> (823)
Antifection

>  <Form> (823)
Free Base

>  <CAS> (823)
122-11-2

>  <URL> (823)
http://www.selleckchem.com/products/sulphadimethoxine.html

$$$$
Uridine.cdx
csChFnd80/03291913072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    1.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  5  7  2  0  0  0  0
  3  8  2  0  0  0  0
  9  2  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 12 16  1  6  0  0  0
 13 17  1  6  0  0  0
M  END
>  <Mol_ID> (824)
824

>  <Formula> (824)
C9H12N2O6

>  <MolWeight> (824)
244.20138

>  <Cat> (824)
S2029

>  <Name> (824)
Uridine

>  <Synonyms> (824)
N/A

>  <Target> (824)
DNA/RNA Synthesis

>  <Form> (824)
Free Base

>  <CAS> (824)
58-96-8

>  <URL> (824)
http://www.selleckchem.com/products/uridine.html

$$$$
ENALAPRILAT (enalaprilat).cdx
csChFnd80/03291913072D

 27 26  0  0  0  0  0  0  0  0999 V2000
    7.0393    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4642    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4642    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517    2.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6724    2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0889    2.8700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0889    4.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    4.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2971    4.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3013    2.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5137    2.8700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7262    2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5137    4.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9344    2.8676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7262    0.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2134    2.2982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1502    3.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4502    4.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0807    4.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5034    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4666    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8303    0.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1920    2.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7921    2.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 14 13  1  0  0  0  0
 19 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (825)
825

>  <Formula> (825)
C18H28N2O7

>  <MolWeight> (825)
384.42412

>  <Cat> (825)
S1657

>  <Name> (825)
Enalaprilat dihydrate

>  <Synonyms> (825)
N/A

>  <Target> (825)
RAAS

>  <Form> (825)
Dihydrate

>  <CAS> (825)
84680-54-6 

>  <URL> (825)
http://www.selleckchem.com/products/Enalaprilat.html

$$$$
Cefoperazone acid.cdx
csChFnd80/03291913072D

 45 49  0  0  0  0  0  0  0  0999 V2000
    5.8404   11.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404   10.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    9.6324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653   10.3324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2653   11.7324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529   12.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6653   10.3324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6653   11.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322   12.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529   13.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611   14.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446   14.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240   11.7324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   12.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694   13.8223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   14.1134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.9009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   11.8605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467   10.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6518   12.7189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6518    9.3459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9994    9.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3605   11.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9859    8.7204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3335    9.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6248    7.3728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6114    6.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2503    5.0387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9590    6.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8980    4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5356    3.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5256    2.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8779    2.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2402    4.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3235    8.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6758    8.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0381    9.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0482   10.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6959   10.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3857   10.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    5.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1880    2.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1645    0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1510    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    8.9324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  5  1  0  0  0  0
  1  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  2  0  0  0  0
  7 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 28  1  0  0  0  0
 25 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 25  1  0  0  0  0
 37 40  1  0  0  0  0
 30 41  2  0  0  0  0
 31 42  2  0  0  0  0
 32 43  1  0  0  0  0
 43 44  1  0  0  0  0
  4 45  1  6  0  0  0
M  END
>  <Mol_ID> (826)
826

>  <Formula> (826)
C25H27N9O8S2

>  <MolWeight> (826)
645.66738

>  <Cat> (826)
S1611

>  <Name> (826)
Cefoperazone (Cefobid)

>  <Synonyms> (826)
N/A 

>  <Target> (826)
Antifection

>  <Form> (826)
Free Base

>  <CAS> (826)
62893-19-0

>  <URL> (826)
http://www.selleckchem.com/products/cefoperazone-cefobid.html

$$$$
Acemetacin.cdx
csChFnd80/03291913072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.6139    8.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    6.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    6.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7465    6.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    6.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643    7.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    5.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0114    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0734    6.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1101    5.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4370    6.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4738    5.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8007    5.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8374    4.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0907    6.9638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8201    4.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    6.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    5.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    3.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    3.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087    4.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8633    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (827)
827

>  <Formula> (827)
C21H18ClNO6

>  <MolWeight> (827)
415.82372

>  <Cat> (827)
S2602

>  <Name> (827)
Acemetacin (Emflex)

>  <Synonyms> (827)
N/A 

>  <Target> (827)
COX

>  <Form> (827)
Free Base

>  <CAS> (827)
53164-05-9

>  <URL> (827)
http://www.selleckchem.com/products/acemetacin-emflex.html

$$$$
NATACYN (natamycin).cdx
csChFnd80/03291913072D

 50 53  0  0  0  0  0  0  0  0999 V2000
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    7.2873    8.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 48 13  1  0  0  0  0
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 30 50  1  6  0  0  0
 50 31  1  0  0  0  0
M  END
>  <Mol_ID> (828)
828

>  <Formula> (828)
C33H47NO13

>  <MolWeight> (828)
665.72518

>  <Cat> (828)
S1517

>  <Name> (828)
Natamycin

>  <Synonyms> (828)
Pimaricin

>  <Target> (828)
Antifection

>  <Form> (828)
Free Base

>  <CAS> (828)
7681-93-8

>  <URL> (828)
http://www.selleckchem.com/products/Natamycin(Pimaricin).htm

$$$$
Nystatin (Fungicidin).cdx
csChFnd80/03291913072D

 67 69  0  0  0  0  0  0  0  0999 V2000
    2.4207    9.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (829)
829

>  <Formula> (829)
C47H75NO17

>  <MolWeight> (829)
926.0949

>  <Cat> (829)
S1934

>  <Name> (829)
Nystatin (Fungicidin)

>  <Synonyms> (829)
N/A

>  <Target> (829)
Others

>  <Form> (829)
Free Base

>  <CAS> (829)
1400-61-9

>  <URL> (829)
http://www.selleckchem.com/products/Nystatin(Mycostatin).htm

$$$$
Buflomedil hydrochloride.cdx
csChFnd80/03291913072D

 23 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8332    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2026    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9658    2.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3478    5.1698    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (830)
830

>  <Formula> (830)
C17H26ClNO4

>  <MolWeight> (830)
343.84564

>  <Cat> (830)
S2607

>  <Name> (830)
Buflomedil HCl

>  <Synonyms> (830)
N/A

>  <Target> (830)
Adrenergic Receptor

>  <Form> (830)
Hydrochloride

>  <CAS> (830)
35543-24-9

>  <URL> (830)
http://www.selleckchem.com/products/auflomedil-hcl.html

$$$$
Clobetasol propionate.cdx
csChFnd80/03291913072D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.6372    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2392    5.3326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 16 24  1  1  0  0  0
 14 25  1  6  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 16 33  1  6  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 36  2  0  0  0  0
M  END
>  <Mol_ID> (831)
831

>  <Formula> (831)
C25H32ClFO5

>  <MolWeight> (831)
466.9699832

>  <Cat> (831)
S2584

>  <Name> (831)
Clobetasol propionate

>  <Synonyms> (831)
N/A

>  <Target> (831)
Glucocorticoid Receptor

>  <Form> (831)
Free Base

>  <CAS> (831)
25122-46-7

>  <URL> (831)
http://www.selleckchem.com/products/clobetasol-propionate.html

$$$$
Lonidamine.cdx
csChFnd80/03291913072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    6.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2909    6.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 19 11  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (832)
832

>  <Formula> (832)
C15H10Cl2N2O2

>  <MolWeight> (832)
321.1581

>  <Cat> (832)
S2610

>  <Name> (832)
Lonidamine

>  <Synonyms> (832)
N/A

>  <Target> (832)
Others

>  <Form> (832)
Free Base

>  <CAS> (832)
50264-69-2

>  <URL> (832)
http://www.selleckchem.com/products/lonidamine.html

$$$$
L-Thyroxine.cdx
csChFnd80/03291913072D

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4024    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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  2  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 11  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 20 24  1  1  0  0  0
M  END
>  <Mol_ID> (833)
833

>  <Formula> (833)
C15H11I4NO4

>  <MolWeight> (833)
776.87002

>  <Cat> (833)
S2599

>  <Name> (833)
L-Thyroxine

>  <Synonyms> (833)
N/A

>  <Target> (833)
Others

>  <Form> (833)
Free Base

>  <CAS> (833)
51-48-9

>  <URL> (833)
http://www.selleckchem.com/products/l-thyroxine.html

$$$$
Miglitol.cdx
csChFnd80/03291913072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.0951    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  0  0  0
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  6  9  1  1  0  0  0
  4 10  1  1  0  0  0
 10 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (834)
834

>  <Formula> (834)
C8H17NO5

>  <MolWeight> (834)
207.22428

>  <Cat> (834)
S2589

>  <Name> (834)
Miglitol (Glyset)

>  <Synonyms> (834)
N/A 

>  <Target> (834)
Others

>  <Form> (834)
Free Base

>  <CAS> (834)
72432-03-2

>  <URL> (834)
http://www.selleckchem.com/products/miglitol-glyset.html

$$$$
Phenacetin.cdx
csChFnd80/03291913072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (835)
835

>  <Formula> (835)
C10H13NO2

>  <MolWeight> (835)
179.21572

>  <Cat> (835)
S2577

>  <Name> (835)
Phenacetin

>  <Synonyms> (835)
N/A

>  <Target> (835)
COX

>  <Form> (835)
Free Base

>  <CAS> (835)
62-44-2

>  <URL> (835)
http://www.selleckchem.com/products/phenacetin.html

$$$$
Tetracycline hydrochloride.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (836)
836

>  <Formula> (836)
C22H25ClN2O8

>  <MolWeight> (836)
480.8955

>  <Cat> (836)
S2574 

>  <Name> (836)
Tetracycline hydrochloride

>  <Synonyms> (836)
N/A

>  <Target> (836)
Antifection

>  <Form> (836)
Hydrochloride

>  <CAS> (836)
64-75-5

>  <URL> (836)
http://www.selleckchem.com/products/tetracycline-hydrochloride.html

$$$$
Thiamphenicol.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (837)
837

>  <Formula> (837)
C12H15Cl2NO5S

>  <MolWeight> (837)
356.2222

>  <Cat> (837)
S2583

>  <Name> (837)
Thiamphenicol (Thiophenicol)

>  <Synonyms> (837)
N/A 

>  <Target> (837)
Antifection

>  <Form> (837)
Free Base

>  <CAS> (837)
15318-45-3

>  <URL> (837)
http://www.selleckchem.com/products/thiamphenicol-thiophenicol.html

$$$$
Tolfenamic acid.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (838)
838

>  <Formula> (838)
C14H12ClNO2

>  <MolWeight> (838)
261.70358

>  <Cat> (838)
S1959

>  <Name> (838)
Tolfenamic acid

>  <Synonyms> (838)
N/A

>  <Target> (838)
COX

>  <Form> (838)
Free Base

>  <CAS> (838)
13710-19-5

>  <URL> (838)
http://www.selleckchem.com/products/tolfenamic-acid.html

$$$$
Tolvaptan.cdx
csChFnd80/03291913072D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (839)
839

>  <Formula> (839)
C26H25ClN2O3

>  <MolWeight> (839)
448.9413

>  <Cat> (839)
S2593

>  <Name> (839)
Tolvaptan (OPC-41061)

>  <Synonyms> (839)
Samsca 

>  <Target> (839)
Estrogen/progestogen Receptor

>  <Form> (839)
Free Base

>  <CAS> (839)
150683-30-0

>  <URL> (839)
http://www.selleckchem.com/products/tolvaptan-opc-41061.html

$$$$
Zidovudine.cdx
csChFnd80/03291913072D

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    2.4207   11.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.8410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2880    5.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    3.6866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1207    3.6866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    5.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    1.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    2.5579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713    1.2790    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8018    0.0000    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  2  0  0  0  0
 10  3  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  1  0  0  0
 15 16  1  0  0  0  0
 13 17  1  6  0  0  0
 17 18  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (840)
840

>  <Formula> (840)
C10H13N5O4

>  <MolWeight> (840)
267.24132

>  <Cat> (840)
S2579

>  <Name> (840)
Zidovudine (Retrovir)

>  <Synonyms> (840)
azidothymidine

>  <Target> (840)
Reverse Transcriptase

>  <Form> (840)
Free Base

>  <CAS> (840)
30516-87-1

>  <URL> (840)
http://www.selleckchem.com/products/zidovudine-retrovir.html

$$$$
10-DAB.cdx
csChFnd80/03291913072D

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.2413    9.3431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2413    7.9431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.1538    6.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3662    6.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538   11.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413   10.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0138    8.3041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   10.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514   10.3330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0331    7.2455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.2455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.2455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    9.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    8.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6137   11.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4363   11.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413    6.5431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0204    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0204    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0204    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7663    4.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9787    5.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5580    5.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7663    2.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  4  1  0  0  0  0
  6  9  1  1  0  0  0
  1 10  1  1  0  0  0
  4 11  1  6  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 13  1  0  0  0  0
 12 24  2  0  0  0  0
 13 25  1  1  0  0  0
 15 26  1  1  0  0  0
  2 27  1  6  0  0  0
 19 28  1  6  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 14 30  1  6  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  2  0  0  0  0
  3 40  1  6  0  0  0
M  END
>  <Mol_ID> (841)
841

>  <Formula> (841)
C29H36O10

>  <MolWeight> (841)
544.59014

>  <Cat> (841)
S2409

>  <Name> (841)
10-DAB (10-Deacetylbaccatin)

>  <Synonyms> (841)
N/A 

>  <Target> (841)
Others

>  <Form> (841)
Free Base

>  <CAS> (841)
32981-86-5

>  <URL> (841)
http://www.selleckchem.com/products/10-dab-10-deacetylbaccatin.html

$$$$
Cephalomannine.cdx
csChFnd80/03291913072D

 61 66  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    5.4931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    6.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.4931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.5858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6578    5.4931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    8.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    7.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331   10.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   11.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3578    4.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7578    4.2806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4578    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7578    6.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3578    6.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    7.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8578    5.4931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5578    6.7055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8578    7.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4578    7.9179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5578    4.2806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9578    4.2806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6578    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9578    6.7055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7602    9.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6554    7.9137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2554    7.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2578    3.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6578    3.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5554    9.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4578   10.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7602   11.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8529   10.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1578    4.2806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8201    6.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3954    2.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1954    2.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5578    1.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5713    0.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9054    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2749    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0625    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8543    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0625    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6418    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6418    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8578    4.0931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  6  0  0  0
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 14 10  1  6  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 18 20  1  0  0  0  0
 14 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 25 14  1  0  0  0  0
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 30 35  1  1  0  0  0
 34 36  1  1  0  0  0
 28 37  1  1  0  0  0
 31 38  1  1  0  0  0
 32 39  1  1  0  0  0
 38 39  1  0  0  0  0
 29 40  2  0  0  0  0
 35 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 22 44  1  0  0  0  0
 27 44  1  0  0  0  0
 23 45  1  0  0  0  0
 22 46  1  1  0  0  0
 31 47  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 44 51  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 53 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 53  1  0  0  0  0
 23 60  1  0  0  0  0
 27 61  1  6  0  0  0
M  END
>  <Mol_ID> (842)
842

>  <Formula> (842)
C45H53NO14

>  <MolWeight> (842)
831.90062

>  <Cat> (842)
S2408

>  <Name> (842)
Cephalomannine

>  <Synonyms> (842)
N/A

>  <Target> (842)
Others

>  <Form> (842)
Free Base

>  <CAS> (842)
71610-00-9

>  <URL> (842)
http://www.selleckchem.com/products/cephalomannine.html

$$$$
Genipin.cdx
csChFnd80/03291913072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7564    2.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    6.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (843)
843

>  <Formula> (843)
C11H14O5

>  <MolWeight> (843)
226.22586

>  <Cat> (843)
S2412

>  <Name> (843)
Genipin

>  <Synonyms> (843)
N/A

>  <Target> (843)
Others

>  <Form> (843)
Free Base

>  <CAS> (843)
6902-77-8

>  <URL> (843)
http://www.selleckchem.com/products/genipin.html

$$$$
Geniposide.cdx
csChFnd80/03291913072D

 29 31  0  0  0  0  0  0  0  0999 V2000
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 10  9  1  1  0  0  0
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 10 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
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 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
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 18 28  1  1  0  0  0
 17 29  1  1  0  0  0
M  END
>  <Mol_ID> (844)
844

>  <Formula> (844)
C17H24O10

>  <MolWeight> (844)
388.36646

>  <Cat> (844)
S2411

>  <Name> (844)
Geniposide

>  <Synonyms> (844)
N/A

>  <Target> (844)
Others

>  <Form> (844)
Free Base

>  <CAS> (844)
24512-63-8

>  <URL> (844)
http://www.selleckchem.com/products/geniposide.html

$$$$
Geniposidic acid.cdx
csChFnd80/03291913072D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8371    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  2  0  0  0  0
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  7  8  2  0  0  0  0
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (845)
845

>  <Formula> (845)
C16H22O10

>  <MolWeight> (845)
374.33988

>  <Cat> (845)
S2413

>  <Name> (845)
Geniposidic acid

>  <Synonyms> (845)
N/A

>  <Target> (845)
Immunology & Inflammation related

>  <Form> (845)
Free Base

>  <CAS> (845)
27741-01-1

>  <URL> (845)
http://www.selleckchem.com/products/geniposidic-acid.html

$$$$
Gliclazide.cdx
csChFnd80/03291913072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 10 13  2  0  0  0  0
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 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (846)
846

>  <Formula> (846)
C15H21N3O3S

>  <MolWeight> (846)
323.41054

>  <Cat> (846)
S2601 

>  <Name> (846)
Gliclazide (Diamicron)

>  <Synonyms> (846)
N/A 

>  <Target> (846)
Potassium Channel

>  <Form> (846)
Free Base

>  <CAS> (846)
21187-98-4

>  <URL> (846)
http://www.selleckchem.com/products/gliclazide-diamicron.html

$$$$
Idebenone.cdx
csChFnd80/03291913072D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 11  1  0  0  0  0
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M  END
>  <Mol_ID> (847)
847

>  <Formula> (847)
C19H30O5

>  <MolWeight> (847)
338.4385

>  <Cat> (847)
S2605 

>  <Name> (847)
Idebenone

>  <Synonyms> (847)
N/A

>  <Target> (847)
ROS

>  <Form> (847)
Free Base

>  <CAS> (847)
58186-27-9

>  <URL> (847)
http://www.selleckchem.com/products/idebenone.html

$$$$
Paeoniflorin.cdx
csChFnd80/03291913072D

 36 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (848)
848

>  <Formula> (848)
C23H28O11

>  <MolWeight> (848)
480.46182

>  <Cat> (848)
S2410

>  <Name> (848)
Paeoniflorin

>  <Synonyms> (848)
N/A

>  <Target> (848)
Others

>  <Form> (848)
Free Base

>  <CAS> (848)
23180-57-6 

>  <URL> (848)
http://www.selleckchem.com/products/paeoniflorin.html

$$$$
Quinapril hydrochloride.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (849)
849

>  <Formula> (849)
C25H31ClN2O5

>  <MolWeight> (849)
474.97704

>  <Cat> (849)
S2581

>  <Name> (849)
Quinapril hydrochloride (Accupril)

>  <Synonyms> (849)
N/A 

>  <Target> (849)
RAAS

>  <Form> (849)
Hydrochloride

>  <CAS> (849)
82586-55-8

>  <URL> (849)
http://www.selleckchem.com/products/quinapril-hydrochloride-accupril.html

$$$$
Scopine.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (850)
850

>  <Formula> (850)
C8H13NO2

>  <MolWeight> (850)
155.19432

>  <Cat> (850)
S2545

>  <Name> (850)
Scopine

>  <Synonyms> (850)
N/A

>  <Target> (850)
Adrenergic Receptor

>  <Form> (850)
Free Base

>  <CAS> (850)
498-45-3

>  <URL> (850)
http://www.selleckchem.com/products/scopine.html

$$$$
Atracurium besylate.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (851)
851

>  <Formula> (851)
C65H82N2O18S2

>  <MolWeight> (851)
1243.47918

>  <Cat> (851)
S1832

>  <Name> (851)
Atracurium besylate

>  <Synonyms> (851)
N/A

>  <Target> (851)
AChR

>  <Form> (851)
Dibesylate

>  <CAS> (851)
64228-81-5

>  <URL> (851)
http://www.selleckchem.com/products/atracurium-besylate.html

$$$$
Captopril.cdx
csChFnd80/03291913072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.8903    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229    3.5575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6544    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229    1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    5.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    5.8789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  1  0  0  0
 11 14  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
>  <Mol_ID> (852)
852

>  <Formula> (852)
C9H15NO3S

>  <MolWeight> (852)
217.2853

>  <Cat> (852)
S2051

>  <Name> (852)
Captopril (Capoten)

>  <Synonyms> (852)
N/A 

>  <Target> (852)
RAAS

>  <Form> (852)
Free Base

>  <CAS> (852)
62571-86-2

>  <URL> (852)
http://www.selleckchem.com/products/captopril-capoten.html

$$$$
Cyproheptadine hydrochloride.cdx
csChFnd80/03291913072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.9370    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    6.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    7.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    8.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0263    7.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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 12  8  1  0  0  0  0
  3 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16  4  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 21  2  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (853)
853

>  <Formula> (853)
C21H22ClN

>  <MolWeight> (853)
323.85908

>  <Cat> (853)
S2044

>  <Name> (853)
Cyproheptadine hydrochloride (Periactin)

>  <Synonyms> (853)
N/A 

>  <Target> (853)
Histamine Receptor

>  <Form> (853)
Hydrochloride

>  <CAS> (853)
969-33-5 

>  <URL> (853)
http://www.selleckchem.com/products/cyproheptadine-hydrochloride-periactin.html

$$$$
Cyproterone acetate.cdx
csChFnd80/03291913072D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4225    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  7 18  1  0  0  0  0
  2 19  2  0  0  0  0
  1 20  1  6  0  0  0
  6 20  1  6  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
  5 23  1  1  0  0  0
  9 24  1  1  0  0  0
 12 25  1  1  0  0  0
 17 26  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 17 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (854)
854

>  <Formula> (854)
C24H29ClO4

>  <MolWeight> (854)
416.93766

>  <Cat> (854)
S2042

>  <Name> (854)
Cyproterone acetate

>  <Synonyms> (854)
N/A

>  <Target> (854)
Androgen Receptor/P450

>  <Form> (854)
Free Base

>  <CAS> (854)
427-51-0

>  <URL> (854)
http://www.selleckchem.com/products/cyproterone-acetate.html

$$$$
Cytidine.cdx
csChFnd80/03291913072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.3789    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5914    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5914    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8917    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6550    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0244    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5675    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  1  0  0  0  0
  9  2  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 12 15  1  6  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (855)
855

>  <Formula> (855)
C9H13N3O5

>  <MolWeight> (855)
243.21662

>  <Cat> (855)
S2053

>  <Name> (855)
Cytidine

>  <Synonyms> (855)
N/A

>  <Target> (855)
Others

>  <Form> (855)
Free Base

>  <CAS> (855)
65-46-3

>  <URL> (855)
http://www.selleckchem.com/products/cytidine.html

$$$$
Doxifluridine.cdx
csChFnd80/03291913072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.6637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3571    5.8761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    5.5850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4446    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    6.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    7.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10  5  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  1  0  0  0
 14 16  1  6  0  0  0
 13 17  1  6  0  0  0
M  END
>  <Mol_ID> (856)
856

>  <Formula> (856)
C9H11FN2O5

>  <MolWeight> (856)
246.1924432

>  <Cat> (856)
S2045

>  <Name> (856)
Doxifluridine

>  <Synonyms> (856)
N/A

>  <Target> (856)
Phosphorylase

>  <Form> (856)
Free Base

>  <CAS> (856)
436349

>  <URL> (856)
http://www.selleckchem.com/products/doxifluridine.html

$$$$
Gimeracil.cdx
csChFnd80/03291913072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (857)
857

>  <Formula> (857)
C5H4ClNO2

>  <MolWeight> (857)
145.54376

>  <Cat> (857)
S2055

>  <Name> (857)
Gimeracil

>  <Synonyms> (857)
N/A

>  <Target> (857)
Dehydrogenase

>  <Form> (857)
Free Base

>  <CAS> (857)
103766-25-2

>  <URL> (857)
http://www.selleckchem.com/products/gimeracil.html

$$$$
Memantine HCl.cdx
csChFnd80/03291913072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    8.3216    0.9987    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6476    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    3.3124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9937    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    0.8513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  2  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 10  1  0  0  0  0
  2 12  1  0  0  0  0
  6 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (858)
858

>  <Formula> (858)
C12H22ClN

>  <MolWeight> (858)
215.76278

>  <Cat> (858)
S2043

>  <Name> (858)
Memantine hydrochloride (Namenda)

>  <Synonyms> (858)
N/A 

>  <Target> (858)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (858)
Hydrochloride

>  <CAS> (858)
41100-52-1

>  <URL> (858)
http://www.selleckchem.com/products/memantine-hydrochloride-namenda.html

$$$$
Nimesulide.cdx
csChFnd80/03291913072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    8.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    5.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  3 14  1  0  0  0  0
  9 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  9  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (859)
859

>  <Formula> (859)
C13H12N2O5S

>  <MolWeight> (859)
308.30978

>  <Cat> (859)
S2040

>  <Name> (859)
Nimesulide

>  <Synonyms> (859)
N/A

>  <Target> (859)
COX

>  <Form> (859)
Free Base

>  <CAS> (859)
51803-78-2

>  <URL> (859)
http://www.selleckchem.com/products/nimesulide.html

$$$$
Noradrenaline bitartrate.cdx
csChFnd80/03291913072D

 26 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6082    1.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8206    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0288    1.5483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8206    3.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2371    2.2458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4453    1.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6535    2.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4453    0.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3288    0.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5371    3.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9371    3.4583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7288    0.3358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0722    1.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  1  0  0  0
  9 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 16 22  1  1  0  0  0
 18 23  1  1  0  0  0
 18 24  1  6  0  0  0
 16 25  1  6  0  0  0
M  END
>  <Mol_ID> (860)
860

>  <Formula> (860)
C12H19NO10

>  <MolWeight> (860)
337.27996

>  <Cat> (860)
S2615

>  <Name> (860)
Noradrenaline bitartrate monohydrate (Levoph

>  <Synonyms> (860)
N/A 

>  <Target> (860)
Adrenergic Receptor

>  <Form> (860)
bitartrate monohydrate

>  <CAS> (860)
108341-18-0

>  <URL> (860)
http://www.selleckchem.com/products/noradrenaline-bitartrate-monohydrate-levophed.html

$$$$
Orphenadrine citrate.cdx
csChFnd80/03291913072D

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.8098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6500    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    7.0146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5553    2.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7719    3.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9844    2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1968    3.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4092    2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6217    3.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8341    2.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6217    4.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7719    4.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1968    4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9844    5.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4092    5.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5604    1.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  1  1  0  0  0  0
  4 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  4  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 22 29  2  0  0  0  0
 24 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 24 33  1  0  0  0  0
M  END
>  <Mol_ID> (861)
861

>  <Formula> (861)
C24H31NO8

>  <MolWeight> (861)
461.50484

>  <Cat> (861)
S2054

>  <Name> (861)
Orphenadrine citrate (Norflex)

>  <Synonyms> (861)
N/A 

>  <Target> (861)
AChR

>  <Form> (861)
Citrate

>  <CAS> (861)
4682-36-4

>  <URL> (861)
http://www.selleckchem.com/products/orphenadrine-citrate-norflex.html

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/03291913072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.5500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6619    3.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0313    2.8666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    4.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7945    5.1194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1188    4.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6251    2.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (862)
862

>  <Formula> (862)
C19H21ClN2O3S

>  <MolWeight> (862)
392.89964

>  <Cat> (862)
S2046

>  <Name> (862)
Pioglitazone hydrochloride (Actos)

>  <Synonyms> (862)
N/A 

>  <Target> (862)
P450 (e.g. CYP17)

>  <Form> (862)
Hydrochloride

>  <CAS> (862)
112529-15-4

>  <URL> (862)
http://www.selleckchem.com/products/pioglitazone-hydrochloride-actos.html

$$$$
Pramiracetam.cdx
csChFnd80/03291913072D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    3.5568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    4.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    3.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    4.2568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    5.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    3.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    2.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9339    4.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 15 19  2  0  0  0  0
M  END
>  <Mol_ID> (863)
863

>  <Formula> (863)
C14H27N3O2

>  <MolWeight> (863)
269.38308

>  <Cat> (863)
S2594

>  <Name> (863)
Pramiracetam

>  <Synonyms> (863)
N/A

>  <Target> (863)
Others

>  <Form> (863)
Free Base

>  <CAS> (863)
68497-62-1

>  <URL> (863)
http://www.selleckchem.com/products/pramiracetam.html

$$$$
TZ-3 (tioconazole)cdx.cdx
csChFnd80/03291913072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.6280    6.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6280    5.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    4.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    5.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    6.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    7.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198    4.4210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    8.6137    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    3.0234    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6322    2.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569    3.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5358    2.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4726    3.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7726    4.7068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4032    4.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.6425    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (864)
864

>  <Formula> (864)
C16H13Cl3N2OS

>  <MolWeight> (864)
387.71122

>  <Cat> (864)
S1910

>  <Name> (864)
Tioconazole

>  <Synonyms> (864)
N/A

>  <Target> (864)
Antifection

>  <Form> (864)
Free Base

>  <CAS> (864)
65899-73-2

>  <URL> (864)
http://www.selleckchem.com/products/tioconazole.html

$$$$
Valaciclovir hydrochloride.cdx
csChFnd80/03291913072D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    4.6424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    6.9076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    2.5424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    3.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    3.2424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4558    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6683    3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    1.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    4.6424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  5  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (865)
865

>  <Formula> (865)
C13H21ClN6O4

>  <MolWeight> (865)
360.79664

>  <Cat> (865)
S1876

>  <Name> (865)
Valaciclovir HCl

>  <Synonyms> (865)
N/A

>  <Target> (865)
Antifection

>  <Form> (865)
Hydrochloride

>  <CAS> (865)
124832-27-5 

>  <URL> (865)
http://www.selleckchem.com/products/valaciclovir-hcl.html

$$$$

csChFnd80/03291913072D

 75 80  0  0  0  0  0  0  0  0999 V2000
   13.7118   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7118   -4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9242   -5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1366   -4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1366   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9242   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7739   -5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9864   -7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3124   -6.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124   -8.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5303   -7.4326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3532   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5303   -5.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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http://www.selleckchem.com/products/tak-875.html

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c-Met

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913376-83-7 

>  <URL> (867)
http://www.selleckchem.com/products/amg458.html

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CETP

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875446-37-0

>  <URL> (868)
http://www.selleckchem.com/products/anacetrapib-mk-0859.html

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M  END
>  <Mol_ID> (869)
869

>  <Formula> (869)
C29H27N7O4S

>  <MolWeight> (869)
569.63418

>  <Cat> (869)
S2752 

>  <Name> (869)
HER2 Inhibitor 1

>  <Synonyms> (869)
N/A

>  <Target> (869)
HER2, EGFR

>  <Form> (869)
Free Base

>  <CAS> (869)
937265-83-3

>  <URL> (869)
http://www.selleckchem.com/products/arry-380.html

$$$$
PHA-848125.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (870)
870

>  <Formula> (870)
C25H32N8O

>  <MolWeight> (870)
460.57458

>  <Cat> (870)
S2751

>  <Name> (870)
PHA-848125

>  <Synonyms> (870)
N/A

>  <Target> (870)
CDK

>  <Form> (870)
Free Base

>  <CAS> (870)
802539-81-7

>  <URL> (870)
http://www.selleckchem.com/products/pha-848125.html

$$$$
PENETREX (enoxacin).cdx
csChFnd80/03291913072D

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 12  7  1  0  0  0  0
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 16  5  1  0  0  0  0
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 21 22  1  0  0  0  0
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M  END
>  <Mol_ID> (871)
871

>  <Formula> (871)
C15H17FN4O3

>  <MolWeight> (871)
320.3188832

>  <Cat> (871)
S1756

>  <Name> (871)
Enoxacin (Penetrex)

>  <Synonyms> (871)
Almitil, Bactidan, Bactidron, Comprecin, Enoksetin, Enoxen, Enroxil, Enoxin, Enoxor, Flumark, Gyrami 

>  <Target> (871)
Topoisomerase

>  <Form> (871)
Free Base

>  <CAS> (871)
74011-58-8

>  <URL> (871)
http://www.selleckchem.com/products/Enoxacin(Penetrex).html

$$$$
CAPITAL SOLEIL 15 (avobenzone ).cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (872)
872

>  <Formula> (872)
C20H22O3

>  <MolWeight> (872)
310.38688

>  <Cat> (872)
S1904

>  <Name> (872)
Avobenzone (Parsol 1789)

>  <Synonyms> (872)
Eusolex 9020, Escalol 517, Parsol 1789 

>  <Target> (872)
Others

>  <Form> (872)
Free Base

>  <CAS> (872)
70356-09-1

>  <URL> (872)
http://www.selleckchem.com/products/Avobenzone(Parsol-1789).html

$$$$
AT13387.cdx
csChFnd80/03291913072D

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http://www.selleckchem.com/products/at13387.html

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Raf 

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Free Base

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878739-06-1

>  <URL> (874)
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$$$$
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252935-94-7

>  <URL> (875)
http://www.selleckchem.com/products/chir-98014.html

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>  <URL> (876)
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M  END
>  <Mol_ID> (877)
877

>  <Formula> (877)
C25H23N5O2

>  <MolWeight> (877)
425.48242

>  <Cat> (877)
S2750

>  <Name> (877)
GW788388

>  <Synonyms> (877)
N/A

>  <Target> (877)
TGF-beta/Smad

>  <Form> (877)
Free Base

>  <CAS> (877)
452342-67-5

>  <URL> (877)
http://www.selleckchem.com/products/gw788388.html

$$$$
Lapatinib freebase.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (878)
878

>  <Formula> (878)
C29H26ClFN4O4S

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581.0575432

>  <Cat> (878)
S2111

>  <Name> (878)
Lapatinib

>  <Synonyms> (878)
N/A

>  <Target> (878)
EGFR, HER2

>  <Form> (878)
Free Base

>  <CAS> (878)
231277-92-2

>  <URL> (878)
http://www.selleckchem.com/products/lapatinib.html

$$$$
MK-8245.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (879)
879

>  <Formula> (879)
C17H16BrFN6O4

>  <MolWeight> (879)
467.2491432

>  <Cat> (879)
S1158

>  <Name> (879)
MK-8245

>  <Synonyms> (879)
N/A

>  <Target> (879)
Dehydrogenase

>  <Form> (879)
Free Base

>  <CAS> (879)
1030612-90-8

>  <URL> (879)
http://www.selleckchem.com/products/mk-8245.html

$$$$
NVP-BGT226.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (880)
880

>  <Formula> (880)
C32H29F3N6O6

>  <MolWeight> (880)
650.6044696

>  <Cat> (880)
S2749

>  <Name> (880)
NVP-BGT226

>  <Synonyms> (880)
N/A 

>  <Target> (880)
PI3K, mTOR

>  <Form> (880)
Maleate

>  <CAS> (880)
1245537-68-1

>  <URL> (880)
http://www.selleckchem.com/products/nvp-bgt226.html

$$$$
PA-824.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (881)
881

>  <Formula> (881)
C14H12F3N3O5

>  <MolWeight> (881)
359.2573896

>  <Cat> (881)
S1162

>  <Name> (881)
PA-824

>  <Synonyms> (881)
N/A

>  <Target> (881)
Antifection

>  <Form> (881)
Free Base

>  <CAS> (881)
187235-37-6

>  <URL> (881)
http://www.selleckchem.com/products/pa-824.html

$$$$
YM201636.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (882)
882

>  <Formula> (882)
C25H21N7O3

>  <MolWeight> (882)
467.47934

>  <Cat> (882)
S1219

>  <Name> (882)
YM201636

>  <Synonyms> (882)
N/A

>  <Target> (882)
PI3K 

>  <Form> (882)
Free Base

>  <CAS> (882)
371942-69-7

>  <URL> (882)
http://www.selleckchem.com/products/ym201636.html

$$$$
AG1024.cdx
csChFnd80/03291913072D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (883)
883

>  <Formula> (883)
C14H13BrN2O

>  <MolWeight> (883)
305.16982

>  <Cat> (883)
S1234

>  <Name> (883)
AG-1024 

>  <Synonyms> (883)
N/A 

>  <Target> (883)
IGF-1R

>  <Form> (883)
Free Base

>  <CAS> (883)
65678-07-1

>  <URL> (883)
http://www.selleckchem.com/products/ag-1024-tyrphostin.html

$$$$
Amiodarone hydrochloride.cdx
csChFnd80/03291913072D

 32 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (884)
884

>  <Formula> (884)
C25H30ClI2NO3

>  <MolWeight> (884)
681.77254

>  <Cat> (884)
S1979 

>  <Name> (884)
Amiodarone HCl

>  <Synonyms> (884)
N/A

>  <Target> (884)
Potassium Channel

>  <Form> (884)
Hydrochloride

>  <CAS> (884)
19774-82-4

>  <URL> (884)
http://www.selleckchem.com/products/amiodarone-hcl.html

$$$$
Pefloxacine mesylate.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (885)
885

>  <Formula> (885)
C18H24FN3O6S

>  <MolWeight> (885)
429.4630632

>  <Cat> (885)
S1855 

>  <Name> (885)
Pefloxacin mesylate

>  <Synonyms> (885)
N/A

>  <Target> (885)
Antifection

>  <Form> (885)
Mesylate

>  <CAS> (885)
70458-95-6

>  <URL> (885)
http://www.selleckchem.com/products/pefloxacin-mesylate.html

$$$$
KW-2478.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (886)
886

>  <Formula> (886)
C30H42N2O9

>  <MolWeight> (886)
574.66248

>  <Cat> (886)
S2685

>  <Name> (886)
KW-2478

>  <Synonyms> (886)
N/A

>  <Target> (886)
HSP

>  <Form> (886)
Free Base

>  <CAS> (886)
819812-04-9

>  <URL> (886)
http://www.selleckchem.com/products/kw-2478.html

$$$$
3-Methyladenine.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (887)
887

>  <Formula> (887)
C6H7N5

>  <MolWeight> (887)
149.15328

>  <Cat> (887)
S2767

>  <Name> (887)
3-Methyladenine (3-MA)

>  <Synonyms> (887)
3-MA

>  <Target> (887)
PI3K

>  <Form> (887)
Free Base

>  <CAS> (887)
5142-23-4

>  <URL> (887)
http://www.selleckchem.com/products/3-methyladenine.html

$$$$
ARQ-197.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (888)
888

>  <Formula> (888)
C23H19N3O2

>  <MolWeight> (888)
369.41586

>  <Cat> (888)
S2753 

>  <Name> (888)
ARQ 197 (Tivantinib)

>  <Synonyms> (888)
N/A 

>  <Target> (888)
c-Met

>  <Form> (888)
Free Base

>  <CAS> (888)
905854-02-6

>  <URL> (888)
http://www.selleckchem.com/products/arq-197.html

$$$$
BX-795.cdx
csChFnd80/03291913072D

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702675-74-9

>  <URL> (889)
http://www.selleckchem.com/products/bx-795.html

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N/A

>  <Target> (890)
PDK-1 

>  <Form> (890)
Free Base

>  <CAS> (890)
702674-56-4

>  <URL> (890)
http://www.selleckchem.com/products/bx-912.html

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N/A

>  <Target> (891)
Proteasome

>  <Form> (891)
Free Base

>  <CAS> (891)
847499-27-8

>  <URL> (891)
http://www.selleckchem.com/products/cep-18770.html

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c-Met

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1185763-69-2

>  <URL> (892)
http://www.selleckchem.com/products/nvp-bvu972.html

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>  <URL> (893)
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Free Base

>  <CAS> (898)
1339928-25-4

>  <URL> (898)
http://www.selleckchem.com/products/cudc-907.html

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EGFR

>  <Form> (899)
Mesylate

>  <CAS> (899)
1050500-29-2

>  <URL> (899)
http://www.selleckchem.com/products/ast-1306.html

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>  <Formula> (900)
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>  <Name> (900)
BMS-265246

>  <Synonyms> (900)
 N/A  

>  <Target> (900)
CDK

>  <Form> (900)
Free Base

>  <CAS> (900)
582315-72-8

>  <URL> (900)
http://www.selleckchem.com/products/bms-265246.html

$$$$
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>  <Mol_ID> (901)
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 N/A  

>  <Target> (901)
Integrase

>  <Form> (901)
Free Base

>  <CAS> (901)
869901-69-9

>  <URL> (901)
http://www.selleckchem.com/products/mk-2048.html

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M  END
>  <Mol_ID> (902)
902

>  <Formula> (902)
C20H21N3O2

>  <MolWeight> (902)
335.39964

>  <Cat> (902)
S2186

>  <Name> (902)
SB-505124

>  <Synonyms> (902)
N/A 

>  <Target> (902)
TGF-beta/Smad 

>  <Form> (902)
Free Base

>  <CAS> (902)
694433-59-5

>  <URL> (902)
http://www.selleckchem.com/products/sb-505124.html

$$$$
MK-2461.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (903)
903

>  <Formula> (903)
C24H25N5O5S

>  <MolWeight> (903)
495.5508

>  <Cat> (903)
S2774

>  <Name> (903)
MK-2461

>  <Synonyms> (903)
N/A 

>  <Target> (903)
c-Met, FGFR, PDGFR

>  <Form> (903)
Free Base

>  <CAS> (903)
917879-39-1

>  <URL> (903)
http://www.selleckchem.com/products/mk-2461.html

$$$$
Nocodazole.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (904)
904

>  <Formula> (904)
C14H11N3O3S

>  <MolWeight> (904)
301.32044

>  <Cat> (904)
S2775

>  <Name> (904)
Nocodazole

>  <Synonyms> (904)
N/A 

>  <Target> (904)
Microtubule Associated

>  <Form> (904)
Free Base

>  <CAS> (904)
31430-18-9

>  <URL> (904)
http://www.selleckchem.com/products/nocodazole.html

$$$$
CPI-613.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (905)
905

>  <Formula> (905)
C22H28O2S2

>  <MolWeight> (905)
388.58652

>  <Cat> (905)
S2776

>  <Name> (905)
CPI-613

>  <Synonyms> (905)
N/A

>  <Target> (905)
Dehydrogenase 

>  <Form> (905)
Free Base

>  <CAS> (905)
95809-78-2

>  <URL> (905)
http://www.selleckchem.com/products/cpi-613.html

$$$$
PF-5274857.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (906)
906

>  <Formula> (906)
C20H25ClN4O3S

>  <MolWeight> (906)
436.9555

>  <Cat> (906)
S2777

>  <Name> (906)
PF-5274857

>  <Synonyms> (906)
N/A 

>  <Target> (906)
Smoothened 

>  <Form> (906)
Free Base

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M  END
>  <Mol_ID> (911)
911

>  <Formula> (911)
C26H25ClF3N5O3

>  <MolWeight> (911)
547.9566096

>  <Cat> (911)
S2784 

>  <Name> (911)
TAK-285

>  <Synonyms> (911)
N/A

>  <Target> (911)
EGFR, HER2

>  <Form> (911)
Free Base

>  <CAS> (911)
871026-44-7

>  <URL> (911)
http://www.selleckchem.com/products/tak-285.html

$$$$
A-803467.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (912)
912

>  <Formula> (912)
C19H16ClNO4

>  <MolWeight> (912)
357.78764

>  <Cat> (912)
S2785 

>  <Name> (912)
A-803467

>  <Synonyms> (912)
N/A 

>  <Target> (912)
Sodium Channel 

>  <Form> (912)
Free Base

>  <CAS> (912)
944261-79-4

>  <URL> (912)
http://www.selleckchem.com/products/a-803467.html

$$$$
Laquinimod(ABR-215062).cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (913)
913

>  <Formula> (913)
C19H17ClN2O3

>  <MolWeight> (913)
356.80288

>  <Cat> (913)
S2787 

>  <Name> (913)
Laquinimod (ABR-215062)

>  <Synonyms> (913)
N/A 

>  <Target> (913)
Immunology & Inflammation related

>  <Form> (913)
Free Base

>  <CAS> (913)
248281-84-7

>  <URL> (913)
http://www.selleckchem.com/products/laquinimod-abr-215062.html

$$$$
CP-690550.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (914)
914

>  <Formula> (914)
C16H20N6O

>  <MolWeight> (914)
312.3696

>  <Cat> (914)
S2789

>  <Name> (914)
Tofacitinib (CP-690550, Tasocitinib)

>  <Synonyms> (914)
Tasocitinib 

>  <Target> (914)
JAK

>  <Form> (914)
Free Base

>  <CAS> (914)
477600-75-2

>  <URL> (914)
http://www.selleckchem.com/products/tofacitinib-cp-690550.html

$$$$
Istradefylline (KW-6002).cdx
csChFnd80/03291913072D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (915)
915

>  <Formula> (915)
C20H24N4O4

>  <MolWeight> (915)
384.42896

>  <Cat> (915)
S2790

>  <Name> (915)
Istradefylline (KW-6002)

>  <Synonyms> (915)
N/A

>  <Target> (915)
Adenosine Receptor

>  <Form> (915)
Free Base

>  <CAS> (915)
155270-99-8

>  <URL> (915)
http://www.selleckchem.com/products/istradefylline-kw-6002.html

$$$$
Torcetrapib.cdx
csChFnd80/03291913072D

 41 43  0  0  0  0  0  0  0  0999 V2000
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XRP-6258 

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Microtubule Associated

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Free Base

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183133-96-2

>  <URL> (919)
http://www.selleckchem.com/products/cabazitaxel-jevtana.html

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Bufexamac.cdx
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Bufexamac

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HDAC 

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Free Base

>  <CAS> (920)
2438-72-4

>  <URL> (920)
http://www.selleckchem.com/products/bufexamac.html

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Lamotrigine.cdx
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Lamotrigine

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N/A 

>  <Target> (921)
Sodium Channel 

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Free Base

>  <CAS> (921)
84057-84-1

>  <URL> (921)
http://www.selleckchem.com/products/lamotrigine.html

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PMSF.cdx
csChFnd80/03291913072D

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922

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N/A 

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Serine Protease,Cysteine Protease

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Free Base

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329-98-6

>  <URL> (922)
http://www.selleckchem.com/products/pmsf-phenylmethylsulfonyl-fluoride.html

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Piceatannol.cdx
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Piceatannol

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N/A 

>  <Target> (923)
Others

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Free Base

>  <CAS> (923)
10083-24-6

>  <URL> (923)
http://www.selleckchem.com/products/piceatannol.html

$$$$
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Sotrastaurin (AEB071)

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N/A 

>  <Target> (924)
PKC 

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Free Base

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425637-18-9

>  <URL> (924)
http://www.selleckchem.com/products/sotrastaurin-aeb071.html

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VU 0357121.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (925)
925

>  <Formula> (925)
C17H17F2NO2

>  <MolWeight> (925)
305.3191864

>  <Cat> (925)
S2795

>  <Name> (925)
VU 0357121
VU 0357121
VU 0357121

>  <Synonyms> (925)
N/A 

>  <Target> (925)
GluR 

>  <Form> (925)
Free Base

>  <CAS> (925)
433967-28-3

>  <URL> (925)
http://www.selleckchem.com/products/vu-0357121.html

$$$$
Lonafarnib.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (926)
926

>  <Formula> (926)
C27H31Br2ClN4O2

>  <MolWeight> (926)
638.82164

>  <Cat> (926)
S2797

>  <Name> (926)
Lonafarnib (SCH66336)

>  <Synonyms> (926)
N/A 

>  <Target> (926)
Transferase

>  <Form> (926)
Free Base

>  <CAS> (926)
193275-84-2

>  <URL> (926)
http://www.selleckchem.com/products/lonafarnib-sch66336.html

$$$$
Hydroxyecdysone.cdx
csChFnd80/03291913072D

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (927)
927

>  <Formula> (927)
C27H44O7

>  <MolWeight> (927)
480.63406

>  <Cat> (927)
S2417 

>  <Name> (927)
20-Hydroxyecdysone

>  <Synonyms> (927)
N/A 

>  <Target> (927)
Others

>  <Form> (927)
Free Base

>  <CAS> (927)
5289-74-7

>  <URL> (927)
http://www.selleckchem.com/products/20-hydroxyecdysone.html

$$$$
Sirtinol.cdx
csChFnd80/03291913072D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (928)
928

>  <Formula> (928)
C26H22N2O2

>  <MolWeight> (928)
394.46508

>  <Cat> (928)
S2804 

>  <Name> (928)
Sirtinol

>  <Synonyms> (928)
N/A 

>  <Target> (928)
Sirtuin 

>  <Form> (928)
Free Base

>  <CAS> (928)
410536-97-9

>  <URL> (928)
http://www.selleckchem.com/products/sirtinol.html

$$$$
Bindarit.cdx
csChFnd80/03291913072D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (929)
929

>  <Formula> (929)
C19H20N2O3

>  <MolWeight> (929)
324.3737

>  <Cat> (929)
S3032 

>  <Name> (929)
Bindarit

>  <Synonyms> (929)
N/A 

>  <Target> (929)
Others

>  <Form> (929)
Free Base

>  <CAS> (929)
130641-38-2

>  <URL> (929)
http://www.selleckchem.com/products/bindarit.html

$$$$
VN124-1£¨TOK-001£©.cdx
csChFnd80/03291913072D

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  1  3  1  0  0  0  0
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 14  8  1  0  0  0  0
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 25 21  1  0  0  0  0
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M  END
>  <Mol_ID> (930)
930

>  <Formula> (930)
C26H32N2O

>  <MolWeight> (930)
388.54508

>  <Cat> (930)
S2803

>  <Name> (930)
Galeterone (TOK-001)

>  <Synonyms> (930)
VN124-1 

>  <Target> (930)
Androgen Receptor, P450

>  <Form> (930)
Free Base

>  <CAS> (930)
851983-85-2

>  <URL> (930)
http://www.selleckchem.com/products/galeterone-tok-001.html

$$$$
Aminoglutethimide .cdx
csChFnd80/03291913072D

 17 18  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (931)
931

>  <Formula> (931)
C13H16N2O2

>  <MolWeight> (931)
232.27834

>  <Cat> (931)
S1672

>  <Name> (931)
Aminoglutethimide (Cytadren)

>  <Synonyms> (931)
N/A

>  <Target> (931)
Aromatase

>  <Form> (931)
Free Base

>  <CAS> (931)
125-84-8

>  <URL> (931)
http://www.selleckchem.com/products/Aminoglutethimide(Cytadren).html

$$$$
VISUDYNE (verteporfin).cdx
csChFnd80/03291913072D

 53 58  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (932)
932

>  <Formula> (932)
C41H42N4O8

>  <MolWeight> (932)
718.79418

>  <Cat> (932)
S1786

>  <Name> (932)
Verteporfin (Visudyne)

>  <Synonyms> (932)
Visudyne

>  <Target> (932)
5-alpha Reductase 

>  <Form> (932)
Free Base

>  <CAS> (932)
129497-78-5

>  <URL> (932)
http://www.selleckchem.com/products/Verteporfin(Visudyne).html

$$$$
Atazanavir Sulfate.cdx
csChFnd80/03291913072D

 56 57  0  0  0  0  0  0  0  0999 V2000
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Atazanavir sulfate

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BMS-232632-05, Reyataz 

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HIV Protease

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Sulfate

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229975-97-7

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FGFR

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Free Base

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1035270-39-3

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http://www.selleckchem.com/products/azd4547.html

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Akt 

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1001264-89-6

>  <URL> (935)
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527-73-1 

>  <URL> (936)
http://www.selleckchem.com/products/Azomycin(2-Nitroimidazole).html

$$$$
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148741-30-4

>  <URL> (937)
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mTOR

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1223001-51-1

>  <URL> (938)
http://www.selleckchem.com/products/torin-2.html

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PI3K

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1217486-61-7

>  <URL> (939)
http://www.selleckchem.com/products/byl719.html

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JAK

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Free Base

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1257704-57-6

>  <URL> (941)
http://www.selleckchem.com/products/cep33779.html

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CI994.cdx
csChFnd80/03291913072D

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CI994 (Tacedinaline)

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PD-123654 

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HDAC

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Free Base

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112522-64-2

>  <URL> (942)
http://www.selleckchem.com/products/ci994-tacedinaline.html

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>  <Mol_ID> (943)
943

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C27H30ClNO10

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S3035

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Daunorubicin HCl (Daunomycin HCl)

>  <Synonyms> (943)
N/A 

>  <Target> (943)
Telomerase

>  <Form> (943)
Hydrochloride

>  <CAS> (943)
23541-50-6

>  <URL> (943)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
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FAK

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761437-28-9

>  <URL> (944)
http://www.selleckchem.com/products/nvp-tae226.html

$$$$
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681136-29-8

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http://www.selleckchem.com/products/jnj-1661010.html

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ML133 HCL

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Potassium Channel

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Hydrochloride

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1222781-70-5

>  <URL> (946)
http://www.selleckchem.com/products/Ml-133-hcl.html

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C24H27N5O2

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S1536

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CP 673451

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CP673451 

>  <Target> (947)
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Free Base

>  <CAS> (947)
343787-29-1

>  <URL> (947)
http://www.selleckchem.com/products/CP-673451.html

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C15H14F2N4S

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LY2811376

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LY 2811376 

>  <Target> (948)
5-alpha Reductase

>  <Form> (948)
Free Base

>  <CAS> (948)
1194044-20-6

>  <URL> (948)
http://www.selleckchem.com/products/LY2811376.html

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949

>  <Formula> (949)
C13H10N2O4

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Thalidomide

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Thalomid 

>  <Target> (949)
E3 Ligase ,TNF-alpha

>  <Form> (949)
Free Base

>  <CAS> (949)
50-35-1

>  <URL> (949)
http://www.selleckchem.com/products/Thalidomide.html

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    8.7995    8.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4995   10.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    9.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1518    8.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  4 29  1  6  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
M  END
>  <Mol_ID> (950)
950

>  <Formula> (950)
C23H36N2O2

>  <MolWeight> (950)
372.54414

>  <Cat> (950)
S1197

>  <Name> (950)
Finasteride

>  <Synonyms> (950)
N/A 

>  <Target> (950)
5-alpha Reductase

>  <Form> (950)
Free Base

>  <CAS> (950)
98319-26-7

>  <URL> (950)
http://www.selleckchem.com/products/Finasteride.html

$$$$
Bisoprolol Fumarate.cdx
csChFnd80/03291913072D

 31 30  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7701    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5262    1.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5262    2.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7386    3.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7386    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9511    5.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9511    6.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1635    4.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3138    3.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 25 31  2  0  0  0  0
M  END
>  <Mol_ID> (951)
951

>  <Formula> (951)
C22H35NO8

>  <MolWeight> (951)
441.5152

>  <Cat> (951)
S1206

>  <Name> (951)
Bisoprolol fumarate

>  <Synonyms> (951)
EMD33512

>  <Target> (951)
Adrenergic Receptor

>  <Form> (951)
fumarate

>  <CAS> (951)
104344-23-2

>  <URL> (951)
http://www.selleckchem.com/products/Bisoprolol-Fumarate.html

$$$$
Dacarbazine.cdx
csChFnd80/03291913072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    0.7742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    1.1365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811    2.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    0.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (952)
952

>  <Formula> (952)
C6H10N6O

>  <MolWeight> (952)
182.1832

>  <Cat> (952)
S1221

>  <Name> (952)
Dacarbazine (DTIC-Dome)

>  <Synonyms> (952)
DTIC 

>  <Target> (952)
DNA/RNA Synthesis

>  <Form> (952)
Free Base

>  <CAS> (952)
891986

>  <URL> (952)
http://www.selleckchem.com/products/Dacarbazine.html

$$$$
Rufinamide.cdx
csChFnd80/03291913072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    3.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    0.6462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (953)
953

>  <Formula> (953)
C10H8F2N4O

>  <MolWeight> (953)
238.1935264

>  <Cat> (953)
S1256

>  <Name> (953)
Rufinamide (Banzel)

>  <Synonyms> (953)
Banzel 

>  <Target> (953)
Sodium Channel

>  <Form> (953)
Free Base

>  <CAS> (953)
106308-44-5

>  <URL> (953)
http://www.selleckchem.com/products/Rufinamide.html

$$$$
Acarbose.cdx
csChFnd80/03291913072D

 44 47  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6827    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8951    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8951    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    9.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3158    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3158    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1033    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8909    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5240    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    9.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9827    6.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  1  8  1  6  0  0  0
  3  9  1  6  0  0  0
 10  7  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  6 16  1  1  0  0  0
  2 17  1  1  0  0  0
 18  8  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  6  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 23 28  1  6  0  0  0
 11 29  1  1  0  0  0
 15 30  1  1  0  0  0
 30 31  1  0  0  0  0
 12 32  1  6  0  0  0
 13 33  1  6  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 36 40  1  6  0  0  0
 37 41  1  1  0  0  0
 35 42  1  1  0  0  0
 39 43  1  1  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (954)
954

>  <Formula> (954)
C25H43NO18

>  <MolWeight> (954)
645.60482

>  <Cat> (954)
S1271

>  <Name> (954)
Acarbose

>  <Synonyms> (954)
Prandase, Precose, Glucobay, Bay-g 5421 

>  <Target> (954)
Others

>  <Form> (954)
Free Base

>  <CAS> (954)
56180-94-0

>  <URL> (954)
http://www.selleckchem.com/products/Acarbose.html

$$$$

csChFnd80/03291913072D

 30 32  0  0  0  0  0  0  0  0999 V2000
    5.4530   10.3749    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.0931    2.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    7.0719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7000    6.6687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    7.8811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7245    8.3328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2669    9.8265    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9603    7.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028    6.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241    5.3322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    7.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770   10.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569   10.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326    5.6809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8008    9.2204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7366    4.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8341    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8341    5.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2293    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0522    2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3837    2.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3837    4.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0522    4.5566    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7442    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6656    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7060    0.9368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5341    2.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  1  0  0  0
  4 11  1  1  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  3 14  1  1  0  0  0
  6 15  1  6  0  0  0
 10 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 20 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 20  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (955)
955

>  <Formula> (955)
C19H24BrNO5S2

>  <MolWeight> (955)
490.43156

>  <Cat> (955)
S2547

>  <Name> (955)
Tiotropium Bromide hydrate

>  <Synonyms> (955)
N/A 

>  <Target> (955)
AChR

>  <Form> (955)
quaternary-N bromide salt&hydr

>  <CAS> (955)
139404-48-1

>  <URL> (955)
http://www.selleckchem.com/products/Tiotropium-Bromide-hydrate.html

$$$$
Tioxolone.cdx
csChFnd80/03291913072D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (956)
956

>  <Formula> (956)
C7H4O3S

>  <MolWeight> (956)
168.16986

>  <Cat> (956)
S2603

>  <Name> (956)
Tioxolone

>  <Synonyms> (956)
N/A 

>  <Target> (956)
Carbonic Anhydrase

>  <Form> (956)
Free Base

>  <CAS> (956)
4991-65-5

>  <URL> (956)
http://www.selleckchem.com/products/tioxolone.html

$$$$
ADX47273.cdx
csChFnd80/03291913072D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    6.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    7.7544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    6.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7975    8.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1898    8.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0127    9.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4433   11.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0510   11.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281   10.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2662   12.2849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (957)
957

>  <Formula> (957)
C20H17F2N3O2

>  <MolWeight> (957)
369.3646864

>  <Cat> (957)
S2690

>  <Name> (957)
ADX-47273

>  <Synonyms> (957)
N/A 

>  <Target> (957)
GluR

>  <Form> (957)
Free Base

>  <CAS> (957)
851881-60-2

>  <URL> (957)
http://www.selleckchem.com/products/adx-47273.html

$$$$
PHA.cdx
csChFnd80/03291913072D

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9488    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488    5.6934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513    6.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (958)
958

>  <Formula> (958)
C12H11N3O

>  <MolWeight> (958)
213.23524

>  <Cat> (958)
S2742

>  <Name> (958)
PHA-767491

>  <Synonyms> (958)
N/A 

>  <Target> (958)
CDK

>  <Form> (958)
Free Base

>  <CAS> (958)
845714-00-3

>  <URL> (958)
http://www.selleckchem.com/products/pha-767491.html

$$$$
Sodium salicylate.cdx
csChFnd80/03291913072D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (959)
959

>  <Formula> (959)
C7H6NaO3

>  <MolWeight> (959)
161.11051

>  <Cat> (959)
S3137

>  <Name> (959)
Sodium salicylate

>  <Synonyms> (959)
N/A 

>  <Target> (959)
NF-¦ÊB

>  <Form> (959)
sodium salt

>  <CAS> (959)
54-21-7

>  <URL> (959)
http://www.selleckchem.com/products/sodium-salicylate.html

$$$$
Sulfamerazine.cdx
csChFnd80/03291913072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  4 18  1  0  0  0  0
M  END
>  <Mol_ID> (960)
960

>  <Formula> (960)
C11H12N4O2S

>  <MolWeight> (960)
264.30358

>  <Cat> (960)
S3132

>  <Name> (960)
Sulfamerazine

>  <Synonyms> (960)
N/A 

>  <Target> (960)
Antifection

>  <Form> (960)
Free Base

>  <CAS> (960)
127-79-7

>  <URL> (960)
http://www.selleckchem.com/products/sulfamerazine.html

$$$$
Sulfamethazine.cdx
csChFnd80/03291913072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313    3.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 17 10  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
M  END
>  <Mol_ID> (961)
961

>  <Formula> (961)
C12H14N4O2S

>  <MolWeight> (961)
278.33016

>  <Cat> (961)
S3133

>  <Name> (961)
Sulfamethazine

>  <Synonyms> (961)
N/A 

>  <Target> (961)
Antifection

>  <Form> (961)
Free Base

>  <CAS> (961)
57-68-1

>  <URL> (961)
http://www.selleckchem.com/products/sulfamethazine.html

$$$$
TPCA-1.cdx
csChFnd80/03291913072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 17 18  2  0  0  0  0
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  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (962)
962

>  <Formula> (962)
C12H10FN3O2S

>  <MolWeight> (962)
279.2901032

>  <Cat> (962)
S2824

>  <Name> (962)
TPCA-1

>  <Synonyms> (962)
N/A 

>  <Target> (962)
IKK

>  <Form> (962)
Free Base

>  <CAS> (962)
507475-17-4

>  <URL> (962)
http://www.selleckchem.com/products/tpca-1.html

$$$$
Trimethoprim.cdx
csChFnd80/03291913072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0  0  0  0
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  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (963)
963

>  <Formula> (963)
C14H18N4O3

>  <MolWeight> (963)
290.31772

>  <Cat> (963)
S3129

>  <Name> (963)
Trimethoprim

>  <Synonyms> (963)
N/A 

>  <Target> (963)
Antifection

>  <Form> (963)
Free Base

>  <CAS> (963)
738-70-5

>  <URL> (963)
http://www.selleckchem.com/products/trimethoprim.html

$$$$
Entacapone.cdx
csChFnd80/03291913072D

 22 22  0  0  0  0  0  0  0  0999 V2000
    7.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3 10  1  0  0  0  0
 21 22  3  0  0  0  0
  2 21  1  0  0  0  0
M  END
>  <Mol_ID> (964)
964

>  <Formula> (964)
C14H15N3O5

>  <MolWeight> (964)
305.286

>  <Cat> (964)
S3147 

>  <Name> (964)
Entacapone

>  <Synonyms> (964)
N/A 

>  <Target> (964)
Histone Methyltransferase

>  <Form> (964)
Free Base

>  <CAS> (964)
130929-57-6

>  <URL> (964)
http://www.selleckchem.com/products/entacapone.html

$$$$
Articaine hydrochloride.cdx
csChFnd80/03291913072D

 20 19  0  0  0  0  0  0  0  0999 V2000
    8.5536    3.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    5.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.6320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (965)
965

>  <Formula> (965)
C13H21ClN2O3S

>  <MolWeight> (965)
320.83544

>  <Cat> (965)
S3150

>  <Name> (965)
Articaine HCl

>  <Synonyms> (965)
N/A 

>  <Target> (965)
Others

>  <Form> (965)
Hydrochloride

>  <CAS> (965)
23964-57-0

>  <URL> (965)
http://www.selleckchem.com/products/articaine-hydrochloride.html

$$$$
Gliquidone.cdx
csChFnd80/03291913072D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.4000   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (966)
966

>  <Formula> (966)
C27H33N3O6S

>  <MolWeight> (966)
527.63242

>  <Cat> (966)
S3151

>  <Name> (966)
Gliquidone

>  <Synonyms> (966)
Glurenorm 

>  <Target> (966)
Potassium Channel

>  <Form> (966)
Free Base

>  <CAS> (966)
33342-05-1

>  <URL> (966)
http://www.selleckchem.com/products/gliquidone.html

$$$$
Butenafine Hydrochloride.cdx
csChFnd80/03291913072D

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 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (967)
967

>  <Formula> (967)
C23H28ClN

>  <MolWeight> (967)
353.92812

>  <Cat> (967)
S3154

>  <Name> (967)
Butenafine HCl

>  <Synonyms> (967)
N/A 

>  <Target> (967)
Antifection

>  <Form> (967)
HCl

>  <CAS> (967)
101827-46-7

>  <URL> (967)
http://www.selleckchem.com/products/butenafine-hydrochloride.html

$$$$
Tylosin tartrate.cdx
csChFnd80/03291913072D

 76 78  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (968)
968

>  <Formula> (968)
C50H83NO23

>  <MolWeight> (968)
1066.18692

>  <Cat> (968)
S3162

>  <Name> (968)
Tylosin tartrate

>  <Synonyms> (968)
N/A 

>  <Target> (968)
Antifection

>  <Form> (968)
Tartrate

>  <CAS> (968)
74610-55-2

>  <URL> (968)
http://www.selleckchem.com/products/tylosin-tartrate.html

$$$$
Benztropine mesylate.cdx
csChFnd80/03291913072D

 28 30  0  0  0  0  0  0  0  0999 V2000
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 13  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (969)
969

>  <Formula> (969)
C22H29NO4S

>  <MolWeight> (969)
403.53496

>  <Cat> (969)
S3163

>  <Name> (969)
Benztropine mesylate

>  <Synonyms> (969)
N/A 

>  <Target> (969)
Histamine Receptor

>  <Form> (969)
Mesylate

>  <CAS> (969)
132-17-2

>  <URL> (969)
http://www.selleckchem.com/products/benztropine-mesylate.html

$$$$
Brinzolamide.cdx
csChFnd80/03291913072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.3834    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5958    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    5.1368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6282    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    8.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    3.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046    1.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  8 10  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
  2 16  1  0  0  0  0
 22 23  1  0  0  0  0
 21 22  1  0  0  0  0
  4 21  1  1  0  0  0
M  END
>  <Mol_ID> (970)
970

>  <Formula> (970)
C12H21N3O5S3

>  <MolWeight> (970)
383.50724

>  <Cat> (970)
S3178

>  <Name> (970)
Brinzolamide

>  <Synonyms> (970)
Azopt 

>  <Target> (970)
Carbonic Anhydrase

>  <Form> (970)
Free Base

>  <CAS> (970)
138890-62-7

>  <URL> (970)
http://www.selleckchem.com/products/brinzolamide.html

$$$$
Carbenicillin disodium.cdx
csChFnd80/03291913072D

 29 29  0  0  0  0  0  0  0  0999 V2000
    3.7413    3.0850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    3.3761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2255    4.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045    5.3379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4413    4.2975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6537    3.5975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9537    2.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    1.0870    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3161    1.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929    6.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0060    3.9598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9960    2.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6336    1.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3483    3.3322    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7106    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7207    5.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0830    7.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4353    7.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4253    6.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0629    5.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3382    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6905    2.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9759    0.9899    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4312    5.2874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5453    3.7576    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.1452    3.7576    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  1  5  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  1  0  0  0
  7 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 17 18  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 17 24  1  0  0  0  0
 14 15  1  0  0  0  0
  6 14  1  6  0  0  0
  5 27  1  1  0  0  0
M  END
>  <Mol_ID> (971)
971

>  <Formula> (971)
C17H16N2Na2O6S

>  <MolWeight> (971)
422.36328

>  <Cat> (971)
S3179

>  <Name> (971)
Carbenicillin disodium

>  <Synonyms> (971)
N/A 

>  <Target> (971)
Antifection

>  <Form> (971)
Disodium

>  <CAS> (971)
4800-94-6

>  <URL> (971)
http://www.selleckchem.com/products/carbenicillin-disodium.html

$$$$
Eletriptan hydrobromide.cdx
csChFnd80/03291913072D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.0549    1.8803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    4.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    1.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863    2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0237    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2361    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4485    4.4129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1485    3.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485    5.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8734    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0858    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0858    6.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8734    7.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610    6.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    5.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    7.0471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    5.7681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    6.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    8.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0101    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 12 15  1  0  0  0  0
 11 12  1  0  0  0  0
  6 10  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 21  1  1  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (972)
972

>  <Formula> (972)
C22H27BrN2O2S

>  <MolWeight> (972)
463.43098

>  <Cat> (972)
S3180

>  <Name> (972)
Eletriptan HBr

>  <Synonyms> (972)
N/A 

>  <Target> (972)
5-HT Receptor

>  <Form> (972)
HBr

>  <CAS> (972)
177834-92-3

>  <URL> (972)
http://www.selleckchem.com/products/eletriptan-hydrobromide.html

$$$$
Flumequine.cdx
csChFnd80/03291913072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    4.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    2.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    2.1017    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2114    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    7.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    7.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    4.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    0.0015    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
  1 11  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
  2 17  2  0  0  0  0
  6 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
>  <Mol_ID> (973)
973

>  <Formula> (973)
C14H12FNO3

>  <MolWeight> (973)
261.2483832

>  <Cat> (973)
S3181

>  <Name> (973)
Flumequine

>  <Synonyms> (973)
N/A 

>  <Target> (973)
Topoisomerase

>  <Form> (973)
Free Base

>  <CAS> (973)
42835-25-6

>  <URL> (973)
http://www.selleckchem.com/products/flumequine.html

$$$$
Ticarcillin sodium.cdx
csChFnd80/03291913072D

 27 27  0  0  0  0  0  0  0  0999 V2000
   13.8741    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5047    2.3861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.3583    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6373    4.3479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5741    3.3075    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7865    2.6075    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.0865    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4643    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8266    0.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1328    1.8820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4489    0.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9257    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9889    3.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1388    2.9698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1288    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7664    0.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4811    2.3422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1504    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8434    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9624    4.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7248    5.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0771    5.5943    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.4710    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8233    1.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1087    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7376    2.9784    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   10.3377    2.9784    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  1  5  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  0  0  0  0
  7 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 17 19  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 23  1  0  0  0  0
 14 15  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (974)
974

>  <Formula> (974)
C15H16N2Na2O6S2

>  <MolWeight> (974)
430.40688

>  <Cat> (974)
S3193

>  <Name> (974)
Ticarcillin sodium

>  <Synonyms> (974)
N/A 

>  <Target> (974)
Others

>  <Form> (974)
Sodium

>  <CAS> (974)
29457-07-6

>  <URL> (974)
http://www.selleckchem.com/products/ticarcillin-sodium.html

$$$$
Azlocillin sodium salt.cdx
csChFnd80/03291913072D

 33 35  0  0  0  0  0  0  0  0999 V2000
    5.8899    6.2769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9632    4.8789    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6562    4.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752    5.4651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377    6.6393    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9000    7.9916    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2523    7.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1374    4.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0641    2.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3498    4.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    9.2040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   10.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   10.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   11.6289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8000   11.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   12.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   12.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   12.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   12.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   11.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306   15.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4710   16.2695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6834   15.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3923   14.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   14.0538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612   15.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4647    8.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918    3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6651    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  1  7  1  0  0  0  0
  1  5  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 15  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 22 28  1  0  0  0  0
 21 22  1  0  0  0  0
 14 21  1  1  0  0  0
 11 12  1  0  0  0  0
  6 11  1  0  0  0  0
  7 30  2  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
M  END
>  <Mol_ID> (975)
975

>  <Formula> (975)
C20H23N5NaO6S

>  <MolWeight> (975)
484.48129

>  <Cat> (975)
S3195

>  <Name> (975)
Azlocillin sodium salt

>  <Synonyms> (975)
N/A 

>  <Target> (975)
Antifection

>  <Form> (975)
Sodium Salt

>  <CAS> (975)
37091-65-9

>  <URL> (975)
http://www.selleckchem.com/products/azlocillin-sodium-salt.html

$$$$
Trifluoperazine dihydrochloride.cdx
csChFnd80/03291913072D

 30 31  0  0  0  0  0  0  0  0999 V2000
   16.3629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0629    6.0622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4629    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0629    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0505    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4753    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5629    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6629    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4629    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2574    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8574    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
  1 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  2 15  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 21 22  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (976)
976

>  <Formula> (976)
C21H26Cl2F3N3S

>  <MolWeight> (976)
480.4174496

>  <Cat> (976)
S3201

>  <Name> (976)
Trifluoperazine 2HCl

>  <Synonyms> (976)
 N/A 

>  <Target> (976)
Dopamine Receptor

>  <Form> (976)
Dihydrochlorid

>  <CAS> (976)
440-17-5

>  <URL> (976)
http://www.selleckchem.com/products/trifluoperazine-dihydrochloride.html

$$$$
Meptazinol hydrochloride.cdx
csChFnd80/03291913072D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.9900    3.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171    3.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8756    1.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5295    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396    1.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1126    3.4858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0180    2.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531    2.9245    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0457    4.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531    5.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0180    5.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1126    4.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3740    2.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531    1.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8656    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
 15 16  1  0  0  0  0
  9 15  1  0  0  0  0
  3  9  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
>  <Mol_ID> (977)
977

>  <Formula> (977)
C15H24ClNO

>  <MolWeight> (977)
269.81016

>  <Cat> (977)
S3204

>  <Name> (977)
Meptazinol HCl

>  <Synonyms> (977)
N/A 

>  <Target> (977)
Opioid Receptor

>  <Form> (977)
HCl

>  <CAS> (977)
59263-76-2

>  <URL> (977)
http://www.selleckchem.com/products/meptazinol-hydrochloride.html

$$$$
Adrenalone hydrochloride.cdx
csChFnd80/03291913072D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.3000    1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.7302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  6 13  2  0  0  0  0
M  END
>  <Mol_ID> (978)
978

>  <Formula> (978)
C9H12ClNO3

>  <MolWeight> (978)
217.64948

>  <Cat> (978)
S3185

>  <Name> (978)
Adrenalone HCl

>  <Synonyms> (978)
N/A 

>  <Target> (978)
Adrenergic Receptor

>  <Form> (978)
hydrochloride

>  <CAS> (978)
62-13-5

>  <URL> (978)
http://www.selleckchem.com/products/adrenalone-hcl.html

$$$$
Azacyclonol.cdx
csChFnd80/03291913072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.2000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  7  9  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
  7 15  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (979)
979

>  <Formula> (979)
C18H21NO

>  <MolWeight> (979)
267.36544

>  <Cat> (979)
S3196

>  <Name> (979)
Azacyclonol

>  <Synonyms> (979)
N/A 

>  <Target> (979)
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Free Base

>  <CAS> (979)
115-46-8

>  <URL> (979)
http://www.selleckchem.com/products/azacyclonol.html

$$$$
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csChFnd80/03291913072D

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>  <Mol_ID> (980)
980

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Reboxetine mesylate

>  <Synonyms> (980)
N/A 

>  <Target> (980)
Others

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Mesylate

>  <CAS> (980)
98769-84-7

>  <URL> (980)
http://www.selleckchem.com/products/reboxetine-mesylate.html

$$$$
Triflusal.cdx
csChFnd80/03291913072D

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Triflusal

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N/A 

>  <Target> (981)
COX

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Free Base

>  <CAS> (981)
322-79-2

>  <URL> (981)
http://www.selleckchem.com/products/triflusal.html

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AZD 6482.cdx
csChFnd80/03291913072D

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982

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C22H24N4O4

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408.45036

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S1462

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AZD6482

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N/A 

>  <Target> (982)
PI3K

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Free Base

>  <CAS> (982)
1173900-33-8

>  <URL> (982)
http://www.selleckchem.com/products/azd6482.html

$$$$
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csChFnd80/03291913072D

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EGFR

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845272-21-1

>  <URL> (983)
http://www.selleckchem.com/products/arry334543.html

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    3.4960    0.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 14  9  1  0  0  0  0
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 18 11  1  0  0  0  0
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 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 24  1  0  0  0  0
 10 20  1  1  0  0  0
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 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (984)
984

>  <Formula> (984)
C21H24N2O2

>  <MolWeight> (984)
336.42746

>  <Cat> (984)
S3202

>  <Name> (984)
Catharanthine

>  <Synonyms> (984)
N/A 

>  <Target> (984)
AChR

>  <Form> (984)
Free Base

>  <CAS> (984)
2468-21-5

>  <URL> (984)
http://www.selleckchem.com/products/catharanthine.html

$$$$
Fexofenadine HCl.cdx
csChFnd80/03291913072D

 38 40  0  0  0  0  0  0  0  0999 V2000
    4.8413    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3569    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 20  9  1  0  0  0  0
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 33 36  1  0  0  0  0
 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (985)
985

>  <Formula> (985)
C32H40ClNO4

>  <MolWeight> (985)
538.1173

>  <Cat> (985)
S3208

>  <Name> (985)
Fexofenadine HCl

>  <Synonyms> (985)
N/A 

>  <Target> (985)
Histamine Receptor

>  <Form> (985)
hydrochloride

>  <CAS> (985)
153439-40-8

>  <URL> (985)
http://www.selleckchem.com/products/fexofenadine-hcl.html

$$$$
Moclobemide.cdx
csChFnd80/03291913072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
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  5 18  1  0  0  0  0
M  END
>  <Mol_ID> (986)
986

>  <Formula> (986)
C13H17ClN2O2

>  <MolWeight> (986)
268.73928

>  <Cat> (986)
S3212

>  <Name> (986)
Moclobemide (Ro 111163)

>  <Synonyms> (986)
N/A 

>  <Target> (986)
MAO

>  <Form> (986)
Free Base

>  <CAS> (986)
71320-77-9

>  <URL> (986)
http://www.selleckchem.com/products/moclobemide.html

$$$$
Tideglusib.cdx
csChFnd80/03291913072D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.0229    0.3903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0229    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  8  1  0  0  0  0
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 19 24  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
>  <Mol_ID> (987)
987

>  <Formula> (987)
C19H14N2O2S

>  <MolWeight> (987)
334.39166

>  <Cat> (987)
S2823

>  <Name> (987)
Tideglusib

>  <Synonyms> (987)
N/A 

>  <Target> (987)
GSK-3

>  <Form> (987)
Free Base

>  <CAS> (987)
865854-05-3 

>  <URL> (987)
http://www.selleckchem.com/products/tideglusib.html

$$$$
ARN-509.cdx
csChFnd80/03291913072D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (988)
988

>  <Formula> (988)
C21H15F4N5O2S

>  <MolWeight> (988)
477.4347128

>  <Cat> (988)
S2840

>  <Name> (988)
ARN-509

>  <Synonyms> (988)
N/A 

>  <Target> (988)
Adrenergic Receptor

>  <Form> (988)
Free Base

>  <CAS> (988)
956104-40-8

>  <URL> (988)
http://www.selleckchem.com/products/arn-509.html

$$$$
Ascorbic acid.cdx
csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.8967    3.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2870    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6870    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3870    0.3105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7393    3.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (989)
989

>  <Formula> (989)
C6H8O6

>  <MolWeight> (989)
176.12412

>  <Cat> (989)
S3114

>  <Name> (989)
Vitamin C (Ascorbic acid)

>  <Synonyms> (989)
N/A 

>  <Target> (989)
Vitamin

>  <Form> (989)
Free Base

>  <CAS> (989)
50-81-7

>  <URL> (989)
http://www.selleckchem.com/products/vitamin-c-ascorbic-acid.html

$$$$
Sulfathiazole.cdx
csChFnd80/03291913072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    2.6048    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7904    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (990)
990

>  <Formula> (990)
C9H9N3O2S2

>  <MolWeight> (990)
255.31666

>  <Cat> (990)
S3116

>  <Name> (990)
Sulfathiazole

>  <Synonyms> (990)
N/A 

>  <Target> (990)
Antifection

>  <Form> (990)
Free Base

>  <CAS> (990)
72-14-0

>  <URL> (990)
http://www.selleckchem.com/products/sulfathiazole.html

$$$$
carfilzomib(PR-171).cdx
csChFnd80/03291913072D

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 40  2  0  0  0  0
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 30 41  1  0  0  0  0
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M  END
>  <Mol_ID> (991)
991

>  <Formula> (991)
C40H57N5O7

>  <MolWeight> (991)
719.90988

>  <Cat> (991)
S2853

>  <Name> (991)
Carfilzomib (PR-171)

>  <Synonyms> (991)
N/A 

>  <Target> (991)
Proteasome

>  <Form> (991)
Free Base

>  <CAS> (991)
868540-17-4

>  <URL> (991)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

$$$$
VIOXX (rofecoxib).cdx
csChFnd80/03291913072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (992)
992

>  <Formula> (992)
C17H14O4S

>  <MolWeight> (992)
314.35566

>  <Cat> (992)
S3043

>  <Name> (992)
Rofecoxib (Vioxx)

>  <Synonyms> (992)
N/A 

>  <Target> (992)
COX

>  <Form> (992)
Free Base

>  <CAS> (992)
N/A 

>  <URL> (992)
http://www.selleckchem.com/products/rofecoxib-vioxx.html

$$$$
Azilsartan.cdx
csChFnd80/03291913072D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (993)
993

>  <Formula> (993)
C25H20N4O5

>  <MolWeight> (993)
456.4501

>  <Cat> (993)
S3046

>  <Name> (993)
Azilsartan (TAK-536)

>  <Synonyms> (993)
N/A 

>  <Target> (993)
RAAS

>  <Form> (993)
Free Base

>  <CAS> (993)
147403-03-0

>  <URL> (993)
http://www.selleckchem.com/products/azilsartan-tak-536.html

$$$$
Cinepazide maleate.cdx
csChFnd80/03291913072D

 38 39  0  0  0  0  0  0  0  0999 V2000
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    8.2779    7.1799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7028    7.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    7.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    7.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    7.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8897    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
M  END
>  <Mol_ID> (994)
994

>  <Formula> (994)
C26H35N3O9

>  <MolWeight> (994)
533.5708

>  <Cat> (994)
S3045

>  <Name> (994)
Cinepazide maleate

>  <Synonyms> (994)
N/A 

>  <Target> (994)
Calcium Channel

>  <Form> (994)
Maleate

>  <CAS> (994)
26328-04-1

>  <URL> (994)
http://www.selleckchem.com/products/cinepazide-maleate.html

$$$$
BML-190.cdx
csChFnd80/03291913072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.0569    2.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9900    4.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    3.1680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    2.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3780    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9857    2.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4162    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0093    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6570    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8822    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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M  END
>  <Mol_ID> (995)
995

>  <Formula> (995)
C23H23ClN2O4

>  <MolWeight> (995)
426.89272

>  <Cat> (995)
S2854

>  <Name> (995)
BML-190

>  <Synonyms> (995)
Indomethacin Morpholinylamide 

>  <Target> (995)
Cannabinoid Receptor

>  <Form> (995)
Free Base

>  <CAS> (995)
2854-32-2

>  <URL> (995)
http://www.selleckchem.com/products/bml-190.html

$$$$
Semaxanib.cdx
csChFnd80/03291913072D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  4  7  1  0  0  0  0
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 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (996)
996

>  <Formula> (996)
C15H14N2O

>  <MolWeight> (996)
238.28446

>  <Cat> (996)
S2845

>  <Name> (996)
Semaxanib (SU5416)

>  <Synonyms> (996)
N/A 

>  <Target> (996)
VEGFR

>  <Form> (996)
Free Base

>  <CAS> (996)
194413-58-6

>  <URL> (996)
http://www.selleckchem.com/products/semaxanib-su5416.html

$$$$
SAR131675.cdx
csChFnd80/03291913072D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (997)
997

>  <Formula> (997)
C18H22N4O4

>  <MolWeight> (997)
358.39168

>  <Cat> (997)
S2842

>  <Name> (997)
SAR131675

>  <Synonyms> (997)
N/A 

>  <Target> (997)
VEGFR

>  <Form> (997)
Free Base

>  <CAS> (997)
N/A

>  <URL> (997)
http://www.selleckchem.com/products/sar131675.html

$$$$
Equol.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (998)
998

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C15H14O3

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S2450

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Equol

>  <Synonyms> (998)
N/A 

>  <Target> (998)
Estrogen/progestogen Receptor

>  <Form> (998)
Free Base

>  <CAS> (998)
531-95-3

>  <URL> (998)
http://www.selleckchem.com/products/equol.html

$$$$
SB-269970 HCl.cdx
csChFnd80/03291913072D

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999

>  <Formula> (999)
C18H29ClN2O3S

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388.95246

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S2849

>  <Name> (999)
SB-269970 HCl

>  <Synonyms> (999)
N/A 

>  <Target> (999)
5-HT Receptor

>  <Form> (999)
Hydrochloride

>  <CAS> (999)
261901-57-9

>  <URL> (999)
http://www.selleckchem.com/products/sb-269970-hcl.html

$$$$
AM251.cdx
csChFnd80/03291913072D

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1000

>  <Formula> (1,000)
C22H21Cl2IN4O

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555.23881

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AM251

>  <Synonyms> (1,000)
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>  <Target> (1,000)
Cannabinoid Receptor

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Free Base

>  <CAS> (1,000)
183232-66-8

>  <URL> (1,000)
http://www.selleckchem.com/products/am251.html

$$$$
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csChFnd80/03291913072D

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StemRegenin 1

>  <Synonyms> (1,001)
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>  <Target> (1,001)
AhR

>  <Form> (1,001)
Free Base

>  <CAS> (1,001)
1227633-49-9

>  <URL> (1,001)
http://www.selleckchem.com/products/stemRegenin-1.html

$$$$
Otilonium Bromide.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,002)
1002

>  <Formula> (1,002)
C29H43BrN2O4

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563.56672

>  <Cat> (1,002)
S3047

>  <Name> (1,002)
Otilonium Bromide

>  <Synonyms> (1,002)
N/A

>  <Target> (1,002)
AChR

>  <Form> (1,002)
quaternary-N bromide salt

>  <CAS> (1,002)
26095-59-0

>  <URL> (1,002)
http://www.selleckchem.com/products/otilonium-bromide.html

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,003)
1003

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C9H12ClN3O4

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>  <Cat> (1,003)
S1973

>  <Name> (1,003)
Cyclocytidine HCl

>  <Synonyms> (1,003)
N/A 

>  <Target> (1,003)
DNA/RNA Synthesis

>  <Form> (1,003)
Hydrochloride

>  <CAS> (1,003)
10212-25-6

>  <URL> (1,003)
http://www.selleckchem.com/products/cyclocytidine-hcl.html

$$$$
IMD0354.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,004)
1004

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C15H8ClF6NO2

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S2864

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IMD0354

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N/A

>  <Target> (1,004)
IKK

>  <Form> (1,004)
Free Base

>  <CAS> (1,004)
978-62-1

>  <URL> (1,004)
http://www.selleckchem.com/products/imd-0354.html

$$$$
ML130.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,005)
1005

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C14H13N3O2S

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287.33692

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S2863

>  <Name> (1,005)
ML130

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N/A

>  <Target> (1,005)
NOD1

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Free Base

>  <CAS> (1,005)
799264-47-4

>  <URL> (1,005)
http://www.selleckchem.com/products/ml130.html

$$$$
T0070907.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,006)
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>  <Formula> (1,006)
C12H8ClN3O3

>  <MolWeight> (1,006)
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T0070907

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N/A

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PPAR

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Free Base

>  <CAS> (1,006)
313516-66-4

>  <URL> (1,006)
http://www.selleckchem.com/products/t0070907.html

$$$$
E7050.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,007)
1007

>  <Formula> (1,007)
C33H37F2N7O4

>  <MolWeight> (1,007)
633.6881864

>  <Cat> (1,007)
S2859

>  <Name> (1,007)
Golvatinib (E7050) 

>  <Synonyms> (1,007)
E7050

>  <Target> (1,007)
c-Met, VEGFR

>  <Form> (1,007)
Free Base

>  <CAS> (1,007)
928037-13-2

>  <URL> (1,007)
http://www.selleckchem.com/products/golvatinib-e7050.html

$$$$
Bosentan hydrate.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,008)
1008

>  <Formula> (1,008)
C27H31N5O7S

>  <MolWeight> (1,008)
569.62934

>  <Cat> (1,008)
S3051

>  <Name> (1,008)
Bosentan Hydrate

>  <Synonyms> (1,008)
N/A

>  <Target> (1,008)
ETA Receptor

>  <Form> (1,008)
Hydrate

>  <CAS> (1,008)
157212-55-0

>  <URL> (1,008)
http://www.selleckchem.com/products/bosentan-hydrate.html

$$$$
WHI-P154.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,009)
1009

>  <Formula> (1,009)
C16H14BrN3O3

>  <MolWeight> (1,009)
376.20466

>  <Cat> (1,009)
S2867

>  <Name> (1,009)
WHI-P154

>  <Synonyms> (1,009)
N/A

>  <Target> (1,009)
JAK, EGFR

>  <Form> (1,009)
Free Base

>  <CAS> (1,009)
211555-04-3

>  <URL> (1,009)
http://www.selleckchem.com/products/whi-p154.html

$$$$
VUF 10166.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,010)
1010

>  <Formula> (1,010)
C13H15ClN4

>  <MolWeight> (1,010)
262.738

>  <Cat> (1,010)
S2865

>  <Name> (1,010)
VUF 10166

>  <Synonyms> (1,010)
N/A

>  <Target> (1,010)
5-HT Receptor

>  <Form> (1,010)
Free Base

>  <CAS> (1,010)
155584-74-0

>  <URL> (1,010)
http://www.selleckchem.com/products/vuf-10166.html

$$$$
Alverine citrate.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,011)
1011

>  <Formula> (1,011)
C26H35NO7

>  <MolWeight> (1,011)
473.5586

>  <Cat> (1,011)
S3054

>  <Name> (1,011)
Alverine Citrate

>  <Synonyms> (1,011)
N/A

>  <Target> (1,011)
OX Receptor

>  <Form> (1,011)
Citrate

>  <CAS> (1,011)
5560-59-8

>  <URL> (1,011)
http://www.selleckchem.com/products/alverine-citrate.html

$$$$
Azelnidipine.cdx
csChFnd80/03291913072D

 43 47  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,012)
1012

>  <Formula> (1,012)
C33H34N4O6

>  <MolWeight> (1,012)
582.64626

>  <Cat> (1,012)
S3053

>  <Name> (1,012)
Azelnidipine

>  <Synonyms> (1,012)
N/A

>  <Target> (1,012)
Calcium Channel

>  <Form> (1,012)
Free Base

>  <CAS> (1,012)
123524-52-7

>  <URL> (1,012)
http://www.selleckchem.com/products/azelnidipine.html

$$$$
Forskolin.cdx
csChFnd80/03291913072D

 30 32  0  0  0  0  0  0  0  0999 V2000
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    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,013)
1013

>  <Formula> (1,013)
C22H34O7

>  <MolWeight> (1,013)
410.50116

>  <Cat> (1,013)
S2449

>  <Name> (1,013)
Forskolin

>  <Synonyms> (1,013)
Coleonol

>  <Target> (1,013)
cAMP

>  <Form> (1,013)
Free Base

>  <CAS> (1,013)
66575-29-9

>  <URL> (1,013)
http://www.selleckchem.com/products/forskolin.html

$$$$
Inosine.cdx
csChFnd80/03291913072D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,014)
1014

>  <Formula> (1,014)
C10H12N4O5

>  <MolWeight> (1,014)
268.22608

>  <Cat> (1,014)
S2442

>  <Name> (1,014)
Inosine

>  <Synonyms> (1,014)
N/A

>  <Target> (1,014)
Others

>  <Form> (1,014)
Free Base

>  <CAS> (1,014)
58-63-9

>  <URL> (1,014)
http://www.selleckchem.com/products/inosine.html

$$$$
Beclomethasone dipropionate.cdx
csChFnd80/03291913072D

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    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079    1.4477    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5180    5.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7304    6.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7304    7.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9386    5.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9386    3.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 16 30  1  1  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 17 33  1  6  0  0  0
 14 38  1  1  0  0  0
M  END
>  <Mol_ID> (1,015)
1015

>  <Formula> (1,015)
C28H37ClO7

>  <MolWeight> (1,015)
521.04218

>  <Cat> (1,015)
S3078

>  <Name> (1,015)
Beclomethasone dipropionate 

>  <Synonyms> (1,015)
Beclometasone dipropionate

>  <Target> (1,015)
Glucocorticoid Receptor

>  <Form> (1,015)
Free Base

>  <CAS> (1,015)
1327543

>  <URL> (1,015)
http://www.selleckchem.com/products/beclomethasone-dipropionate.html

$$$$
Naloxone HCL.cdx
csChFnd80/03291913072D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.8000    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.1341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9000    5.3465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2000    6.5590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8000    6.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.9217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3000    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    2.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    1.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    1.5694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101    5.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623    7.9113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758    8.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9099    8.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2710    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2845   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  1  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  2  0  0  0  0
  7 18  1  1  0  0  0
  2 19  1  1  0  0  0
  3 20  1  1  0  0  0
  4 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,016)
1016

>  <Formula> (1,016)
C19H22ClNO4

>  <MolWeight> (1,016)
363.83528

>  <Cat> (1,016)
S3066

>  <Name> (1,016)
Naloxone HCl

>  <Synonyms> (1,016)
N/A

>  <Target> (1,016)
Opioid Receptor

>  <Form> (1,016)
HCl

>  <CAS> (1,016)
357-08-4

>  <URL> (1,016)
http://www.selleckchem.com/products/naloxone-hcl.html

$$$$
Pircetam.cdx
csChFnd80/03291913072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073    3.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,017)
1017

>  <Formula> (1,017)
C6H10N2O2

>  <MolWeight> (1,017)
142.1558

>  <Cat> (1,017)
S3070

>  <Name> (1,017)
Piracetam

>  <Synonyms> (1,017)
N/A

>  <Target> (1,017)
GluR

>  <Form> (1,017)
Free Base

>  <CAS> (1,017)
7491-74-9

>  <URL> (1,017)
http://www.selleckchem.com/products/piracetam.html

$$$$
Vanillin.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,018)
1018

>  <Formula> (1,018)
C8H8O3

>  <MolWeight> (1,018)
152.14732

>  <Cat> (1,018)
S3071

>  <Name> (1,018)
Vanillin 

>  <Synonyms> (1,018)
N/A

>  <Target> (1,018)
Others

>  <Form> (1,018)
Free Base

>  <CAS> (1,018)
121-33-5

>  <URL> (1,018)
http://www.selleckchem.com/products/vanillin.html

$$$$
Dexmedetomidine.cdx
csChFnd80/03291913072D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.6364    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.3976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2157    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.4899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  9 15  1  6  0  0  0
M  END
>  <Mol_ID> (1,019)
1019

>  <Formula> (1,019)
C13H16N2

>  <MolWeight> (1,019)
200.27954

>  <Cat> (1,019)
S3075

>  <Name> (1,019)
Dexmedetomidine

>  <Synonyms> (1,019)
N/A

>  <Target> (1,019)
Adrenergic Receptor

>  <Form> (1,019)
Free Base

>  <CAS> (1,019)
113775-47-6

>  <URL> (1,019)
http://www.selleckchem.com/products/dexmedetomidine.html

$$$$
Foscarnet Sodium.cdx
csChFnd80/03291913072D

 10  6  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4000    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    1.4140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.8400    1.4140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.5400    0.0140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,020)
1020

>  <Formula> (1,020)
CNa3O5P

>  <MolWeight> (1,020)
191.950771

>  <Cat> (1,020)
S3076

>  <Name> (1,020)
Foscarnet Sodium

>  <Synonyms> (1,020)
N/A

>  <Target> (1,020)
Reverse Transcriptase

>  <Form> (1,020)
Sodium

>  <CAS> (1,020)
63585-09-1
63585-09-1

>  <URL> (1,020)
http://www.selleckchem.com/products/foscarnet-sodium.html

$$$$
Acesulfame potassium.cdx
csChFnd80/03291913072D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.5912    2.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    3.0562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    4.4562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    4.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    6.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    2.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    1.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    0.0000    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,021)
1021

>  <Formula> (1,021)
C4H5KNO4S

>  <MolWeight> (1,021)
202.2501

>  <Cat> (1,021)
S2884

>  <Name> (1,021)
Acesulfame Potassium 

>  <Synonyms> (1,021)
N/A

>  <Target> (1,021)
Others

>  <Form> (1,021)
Potassium Salt

>  <CAS> (1,021)
55589-62-3

>  <URL> (1,021)
http://www.selleckchem.com/products/acesulfame-potassium.html

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,022)
1022

>  <Formula> (1,022)
C9H10O3

>  <MolWeight> (1,022)
166.1739

>  <Cat> (1,022)
S2425

>  <Name> (1,022)
Apocynin (Acetovanillone)

>  <Synonyms> (1,022)
N/A

>  <Target> (1,022)
NADPH oxidase

>  <Form> (1,022)
Free Base

>  <CAS> (1,022)
498-02-2

>  <URL> (1,022)
http://www.selleckchem.com/products/apocynin-acetovanillone.html

$$$$
Schisandrin B.cdx
csChFnd80/03291913072D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.6194    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    4.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    5.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235    5.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    4.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    5.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    1.1989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9585    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    2.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8637    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    6.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    1.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6780    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6371    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    9.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9810    8.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  6  0  0  0
 18 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  6  0  0  0
 21 28  1  0  0  0  0
 23 24  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,023)
1023

>  <Formula> (1,023)
C23H28O6

>  <MolWeight> (1,023)
400.46482

>  <Cat> (1,023)
S3600

>  <Name> (1,023)
Schisandrin B

>  <Synonyms> (1,023)
N/A

>  <Target> (1,023)
Others

>  <Form> (1,023)
Free Base

>  <CAS> (1,023)
61281-37-6

>  <URL> (1,023)
http://www.selleckchem.com/products/schisandrin-b.html

$$$$
Gambogic acid.cdx
csChFnd80/03291913072D

 46 51  0  0  0  0  0  0  0  0999 V2000
    4.5346    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5362    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    4.2489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7110    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    5.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7110    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    3.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    2.1731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0705    6.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013    0.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    4.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    7.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1048    5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    7.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    9.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475    6.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907    6.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2475    7.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    3.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    8.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    8.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9717    2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3704    3.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4930    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8958    2.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2007    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4818    4.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    4.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    4.5865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    7.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    4.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
 21 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 28 39  1  1  0  0  0
  8 40  2  0  0  0  0
  3  5  1  1  0  0  0
 41 42  1  0  0  0  0
 42  1  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
  3 45  1  0  0  0  0
 45 41  1  0  0  0  0
 42 46  1  6  0  0  0
 10 46  1  6  0  0  0
M  END
>  <Mol_ID> (1,024)
1024

>  <Formula> (1,024)
C38H44O8

>  <MolWeight> (1,024)
628.75116

>  <Cat> (1,024)
S2448

>  <Name> (1,024)
Gambogic Acid

>  <Synonyms> (1,024)
N/A

>  <Target> (1,024)
Bcl-2,Caspase

>  <Form> (1,024)
Free Base

>  <CAS> (1,024)
2752-65-0

>  <URL> (1,024)
http://www.selleckchem.com/products/gambogic-acid.html

$$$$
atovaquone (atavaquone, Mepron).cdx
csChFnd80/03291913072D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8388    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568    4.1919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568    5.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    1.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    6.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    5.6165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2179    1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6833    6.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9012    5.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6833    7.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026    6.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9012    8.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026    7.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3205    8.4218    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  1  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,025)
1025

>  <Formula> (1,025)
C22H19ClO3

>  <MolWeight> (1,025)
366.83746

>  <Cat> (1,025)
S3079

>  <Name> (1,025)
Atovaquone (Atavaquone)

>  <Synonyms> (1,025)
N/A

>  <Target> (1,025)
Antifection

>  <Form> (1,025)
Free Base

>  <CAS> (1,025)
95233-18-4

>  <URL> (1,025)
http://www.selleckchem.com/products/atovaquone-atavaquone.html

$$$$
etravirine (TMC125).cdx
csChFnd80/03291913072D

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.7494    7.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5389    6.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3120    9.0623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3120    7.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7494    9.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5389    9.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434    6.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434    5.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7166    4.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1213    4.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0525    6.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    9.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1213    3.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5389   11.1560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3808    5.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  7  1  1  0  0  0  0
  4  2  2  0  0  0  0
  3  6  2  0  0  0  0
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 13  4  1  0  0  0  0
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 20  5  1  0  0  0  0
 19  6  1  0  0  0  0
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>  <Mol_ID> (1,026)
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Etravirine (TMC125)

>  <Synonyms> (1,026)
N/A

>  <Target> (1,026)
Reverse Transcriptase

>  <Form> (1,026)
Free Base

>  <CAS> (1,026)
269055-15-4

>  <URL> (1,026)
http://www.selleckchem.com/products/etravirine-tmc125.html

$$$$
U-104.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,027)
1027

>  <Formula> (1,027)
C13H12FN3O3S

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309.3160832

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S2866

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U-104

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N/A

>  <Target> (1,027)
Carbonic Anhydrase

>  <Form> (1,027)
Free Base

>  <CAS> (1,027)
178606-66-1

>  <URL> (1,027)
http://www.selleckchem.com/products/u-104.html

$$$$
MRS 2578.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,028)
1028

>  <Formula> (1,028)
C20H20N6S4

>  <MolWeight> (1,028)
472.673

>  <Cat> (1,028)
S2855

>  <Name> (1,028)
MRS 2578

>  <Synonyms> (1,028)
N/A

>  <Target> (1,028)
P2 Receptor

>  <Form> (1,028)
Free Base

>  <CAS> (1,028)
711019-86-2

>  <URL> (1,028)
http://www.selleckchem.com/products/mrs-2578.html

$$$$
Camostat mesilate.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,029)
1029

>  <Formula> (1,029)
C21H26N4O8S

>  <MolWeight> (1,029)
494.51814

>  <Cat> (1,029)
S2874

>  <Name> (1,029)
Camostat Mesilate (FOY-305)

>  <Synonyms> (1,029)
N/A

>  <Target> (1,029)
HCV Protease

>  <Form> (1,029)
Mesilate

>  <CAS> (1,029)
59721-29-8

>  <URL> (1,029)
http://www.selleckchem.com/products/camostat-mesilate-foy-305.html

$$$$
Rupatadine fumarate.cdx
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   12.2671    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7720    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1598    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4598    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5880    7.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6284    8.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8408    7.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  1  6  2  0  0  0  0
  8  9  1  0  0  0  0
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  8 13  2  0  0  0  0
  7  8  1  0  0  0  0
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 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
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  4  7  1  0  0  0  0
 23 24  2  0  0  0  0
  1 23  1  0  0  0  0
 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
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 17 16  1  0  0  0  0
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M  END
>  <Mol_ID> (1,036)
1036

>  <Formula> (1,036)
C28H29N5OS

>  <MolWeight> (1,036)
483.62776

>  <Cat> (1,036)
S2882

>  <Name> (1,036)
IKK-16

>  <Synonyms> (1,036)
N/A

>  <Target> (1,036)
IKK

>  <Form> (1,036)
Free Base

>  <CAS> (1,036)
873225-46-8

>  <URL> (1,036)
http://www.selleckchem.com/products/ikk-16.html

$$$$
Indacaterol Maleate.cdx
csChFnd80/03291913072D

 37 39  0  0  0  0  0  0  0  0999 V2000
   12.4779    6.5090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    7.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    6.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    5.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    4.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4779    2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6904    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6904    4.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4779    5.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    8.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9028    5.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1165    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
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 16 18  1  0  0  0  0
 14 16  1  0  0  0  0
  6 13  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
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M  END
>  <Mol_ID> (1,037)
1037

>  <Formula> (1,037)
C28H32N2O7

>  <MolWeight> (1,037)
508.56288

>  <Cat> (1,037)
S3083

>  <Name> (1,037)
Indacaterol Maleate

>  <Synonyms> (1,037)
N/A

>  <Target> (1,037)
Adrenergic Receptor

>  <Form> (1,037)
Maleate

>  <CAS> (1,037)
753498-25-8

>  <URL> (1,037)
http://www.selleckchem.com/products/indacaterol-maleate.html

$$$$
Betulinic acid.cdx
csChFnd80/03291913072D

 37 41  0  0  0  0  0  0  0  0999 V2000
    8.5250    6.2476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    5.5461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3134    5.5461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8194    7.6016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7715    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1051    5.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    4.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1067    6.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2025    7.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8971    8.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4730    3.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 29  1  6  0  0  0
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 11 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,038)
1038

>  <Formula> (1,038)
C30H48O3

>  <MolWeight> (1,038)
456.70032

>  <Cat> (1,038)
S3603

>  <Name> (1,038)
Betulinic acid

>  <Target> (1,038)
N/A

>  <Form> (1,038)
Free Base

>  <CAS> (1,038)
472-15-1

>  <URL> (1,038)
http://www.selleckchem.com/products/betulinic-acid.html

$$$$
Triptolide.cdx
csChFnd80/03291913072D

 27 33  0  0  0  0  0  0  0  0999 V2000
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  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,055)
1055

>  <Formula> (1,055)
C9H10N2O3

>  <MolWeight> (1,055)
194.1873

>  <Cat> (1,055)
S2883

>  <Name> (1,055)
4-Aminohippuric Acid

>  <Synonyms> (1,055)
N/A

>  <Target> (1,055)
Others

>  <Form> (1,055)
Free Base

>  <CAS> (1,055)
61-78-9

>  <URL> (1,055)
http://www.selleckchem.com/products/4-aminohippuric-acid.html

$$$$
ABILIFY (aripiprazole).cdx
csChFnd80/03291913072D

 30 33  0  0  0  0  0  0  0  0999 V2000
   13.3073    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,056)
1056

>  <Formula> (1,056)
C23H27Cl2N3O2

>  <MolWeight> (1,056)
448.38538

>  <Cat> (1,056)
S1975

>  <Name> (1,056)
Aripiprazole (Abilify)

>  <Synonyms> (1,056)
N/A

>  <Target> (1,056)
5-HT Receptor

>  <Form> (1,056)
Free Base

>  <CAS> (1,056)
129722-12-9

>  <URL> (1,056)
http://www.selleckchem.com/products/aripiprazole-abilify.html

$$$$
Duloxetine hydrochloride.cdx
csChFnd80/03291913072D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.5660    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2033    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4158    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4158    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2033    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9951    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.0878    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    2.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    4.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    4.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0654    1.7378    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,057)
1057

>  <Formula> (1,057)
C18H20ClNOS

>  <MolWeight> (1,057)
333.8755

>  <Cat> (1,057)
S2084

>  <Name> (1,057)
Duloxetine HCl (Cymbalta)

>  <Synonyms> (1,057)
N/A

>  <Target> (1,057)
5-HT Receptor

>  <Form> (1,057)
HCl

>  <CAS> (1,057)
136434-34-9

>  <URL> (1,057)
http://www.selleckchem.com/products/duloxetine-hcl-cymbalta.html

$$$$
Almotriptan malate.cdx
csChFnd80/03291913072D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.8404    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    3.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    2.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    3.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    5.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    5.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.5014    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    5.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    3.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240    3.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5968    2.6688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4197    3.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5968    4.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0279    6.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3926    6.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3261    5.5142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8950    4.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6907    5.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5841    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7966    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.5841    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3759    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7966    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2130    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    5.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  5  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (1,058)
1058

>  <Formula> (1,058)
C21H31N3O7S

>  <MolWeight> (1,058)
469.55174

>  <Cat> (1,058)
S2096

>  <Name> (1,058)
Almotriptan malate (Axert)

>  <Synonyms> (1,058)
N/A

>  <Target> (1,058)
5-HT Receptor

>  <Form> (1,058)
Malate

>  <CAS> (1,058)
181183-52-8

>  <URL> (1,058)
http://www.selleckchem.com/products/almotriptan-malate-axert.html

$$$$
Paroxetine hydrochloride.cdx
csChFnd80/03291913072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.2123    4.9146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2123    3.5146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4248    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    3.5146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    3.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.7122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4617    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  1  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,059)
1059

>  <Formula> (1,059)
C19H21ClFNO3

>  <MolWeight> (1,059)
365.8263432

>  <Cat> (1,059)
S3005

>  <Name> (1,059)
Paroxetine HCl

>  <Synonyms> (1,059)
N/A

>  <Target> (1,059)
5-HT Receptor

>  <Form> (1,059)
Hydrochloride

>  <CAS> (1,059)
78246-49-8

>  <URL> (1,059)
http://www.selleckchem.com/products/paroxetine-hcl.html

$$$$
Ivabradine hydrocloride.cdx
csChFnd80/03291913072D

 35 37  0  0  0  0  0  0  0  0999 V2000
    8.0762   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   14.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   17.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   19.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7093   17.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   19.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9175   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   14.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5886   13.7147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9497   12.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
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 20 21  1  0  0  0  0
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M  END
>  <Mol_ID> (1,060)
1060

>  <Formula> (1,060)
C27H37ClN2O5

>  <MolWeight> (1,060)
505.04608

>  <Cat> (1,060)
S2086

>  <Name> (1,060)
Ivabradine HCl (Procoralan)

>  <Synonyms> (1,060)
N/A

>  <Target> (1,060)
Adrenergic Receptor

>  <Form> (1,060)
HCl

>  <CAS> (1,060)
148849-67-6

>  <URL> (1,060)
http://www.selleckchem.com/products/ivabradine-hcl-procoralan.html

$$$$
Betaxolol.cdx
csChFnd80/03291913072D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.5076    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7003    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1003    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,061)
1061

>  <Formula> (1,061)
C18H29NO3

>  <MolWeight> (1,061)
307.42776

>  <Cat> (1,061)
S2091

>  <Name> (1,061)
Betaxolol (Betoptic)

>  <Synonyms> (1,061)
N/A

>  <Target> (1,061)
Adrenergic Receptor

>  <Form> (1,061)
Free Base

>  <CAS> (1,061)
659-18-7

>  <URL> (1,061)
http://www.selleckchem.com/products/betaxolol-betoptic.html

$$$$
Detomidine hydrochloride.cdx
csChFnd80/03291913072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.6322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,062)
1062

>  <Formula> (1,062)
C12H15ClN2

>  <MolWeight> (1,062)
222.7139

>  <Cat> (1,062)
S2092

>  <Name> (1,062)
Detomidine HCl

>  <Synonyms> (1,062)
N/A

>  <Target> (1,062)
Adrenergic Receptor

>  <Form> (1,062)
HCl

>  <CAS> (1,062)
90038-01-0

>  <URL> (1,062)
http://www.selleckchem.com/products/detomidine-hcl.html

$$$$
Cisatracurium besylate.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,063)
1063

>  <Formula> (1,063)
C65H82N2O18S2

>  <MolWeight> (1,063)
1243.47918

>  <Cat> (1,063)
S2113

>  <Name> (1,063)
Cisatracurium besylate (Nimbex)

>  <Synonyms> (1,063)
N/A

>  <Target> (1,063)
Adrenergic Receptor

>  <Form> (1,063)
Besylate

>  <CAS> (1,063)
96946-42-8

>  <URL> (1,063)
http://www.selleckchem.com/products/cisatracurium-besylate-nimbex.html

$$$$
Levosulpiride.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,064)
1064

>  <Formula> (1,064)
C15H23N3O4S

>  <MolWeight> (1,064)
341.42582

>  <Cat> (1,064)
S2104

>  <Name> (1,064)
Levosulpiride (Levogastrol)

>  <Synonyms> (1,064)
N/A

>  <Target> (1,064)
Dopamine Receptor   

>  <Form> (1,064)
Free Base

>  <CAS> (1,064)
23672-07-3

>  <URL> (1,064)
http://www.selleckchem.com/products/levosulpiride-levogastrol.html

$$$$
Naltrexone hydrochloride.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,065)
1065

>  <Formula> (1,065)
C20H24ClNO4

>  <MolWeight> (1,065)
377.86186

>  <Cat> (1,065)
S2103

>  <Name> (1,065)
Naltrexone HCl

>  <Synonyms> (1,065)
N/A

>  <Target> (1,065)
Opioid Receptor

>  <Form> (1,065)
HCl

>  <CAS> (1,065)
16676-29-2

>  <URL> (1,065)
http://www.selleckchem.com/products/naltrexone-hcl.html

$$$$
PF477736.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,066)
1066

>  <Formula> (1,066)
C22H25N7O2

>  <MolWeight> (1,066)
419.4796

>  <Cat> (1,066)
S2904

>  <Name> (1,066)
PF 477736

>  <Synonyms> (1,066)
PF-00477736

>  <Target> (1,066)
Chk

>  <Form> (1,066)
Free Base

>  <CAS> (1,066)
952021-60-2

>  <URL> (1,066)
http://www.selleckchem.com/products/pf-477736.html

$$$$
GW9662.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,067)
1067

>  <Formula> (1,067)
C13H9ClN2O3

>  <MolWeight> (1,067)
276.67516

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S2915

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GW9662

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N/A

>  <Target> (1,067)
PPAR

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Free Base

>  <CAS> (1,067)
22978-25-2

>  <URL> (1,067)
http://www.selleckchem.com/products/gw9662.html

$$$$
Go 6983.cdx
csChFnd80/03291913072D

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133053-19-7

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Reverse Transcriptase

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244767-67-7

>  <URL> (1,069)
http://www.selleckchem.com/products/dapivirine.html

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423735-93-7

>  <URL> (1,070)
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349085-38-7

>  <URL> (1,071)
http://www.selleckchem.com/products/hc-030031.html

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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,081)
1081

>  <Formula> (1,081)
C13H16N2O2

>  <MolWeight> (1,081)
232.27834

>  <Cat> (1,081)
S1204

>  <Name> (1,081)
Melatonin

>  <Synonyms> (1,081)
Melatonex

>  <Target> (1,081)
MT Receptor

>  <Form> (1,081)
Free Base

>  <CAS> (1,081)
73-31-4

>  <URL> (1,081)
http://www.selleckchem.com/products/Melatonin.html

$$$$
Felbamate.cdx
csChFnd80/03291913072D

 17 17  0  0  0  0  0  0  0  0999 V2000
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    0.0000    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,082)
1082

>  <Formula> (1,082)
C11H14N2O4

>  <MolWeight> (1,082)
238.23986

>  <Cat> (1,082)
S1330

>  <Name> (1,082)
Felbamate

>  <Synonyms> (1,082)
Felbatol

>  <Target> (1,082)
NMDAR

>  <Form> (1,082)
Free Base

>  <CAS> (1,082)
25451-15-4

>  <URL> (1,082)
http://www.selleckchem.com/products/Felbamate.html

$$$$
Fluvoxamine maleate.cdx
csChFnd80/03291913072D

 30 29  0  0  0  0  0  0  0  0999 V2000
    2.3422    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6926    2.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3523    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7146    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    2.7046    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3190    5.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6713    4.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3558    6.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3457    7.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8679    6.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0846    4.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6513    3.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8637    2.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8637    1.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0804    3.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,083)
1083

>  <Formula> (1,083)
C19H25F3N2O6

>  <MolWeight> (1,083)
434.4068096

>  <Cat> (1,083)
S1336

>  <Name> (1,083)
Fluvoxamine maleate

>  <Synonyms> (1,083)
Luvox

>  <Target> (1,083)
5-HT Receptor

>  <Form> (1,083)
Maleate

>  <CAS> (1,083)
61718-82-9

>  <URL> (1,083)
http://www.selleckchem.com/products/Fluvoxamine-maleate.html

$$$$
Oxcarbazepine.cdx
csChFnd80/03291913072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.2370    2.4097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    2.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9370    5.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    3.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1484    1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4057    1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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 11  7  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15  3  1  0  0  0  0
  4 16  2  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,084)
1084

>  <Formula> (1,084)
C15H12N2O2

>  <MolWeight> (1,084)
252.26798

>  <Cat> (1,084)
S1391

>  <Name> (1,084)
Oxcarbazepine

>  <Synonyms> (1,084)
Trileptal

>  <Target> (1,084)
Sodium Channel

>  <Form> (1,084)
Free Base

>  <CAS> (1,084)
28721-07-5

>  <URL> (1,084)
http://www.selleckchem.com/products/Oxcarbazepine.html

$$$$
H-89.cdx
csChFnd80/03291913072D

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.1058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  6  1  0  0  0  0
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 26 21  1  0  0  0  0
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M  END
>  <Mol_ID> (1,085)
1085

>  <Formula> (1,085)
C20H22BrCl2N3O2S

>  <MolWeight> (1,085)
519.28258

>  <Cat> (1,085)
S1582

>  <Name> (1,085)
H 89 2HCl

>  <Synonyms> (1,085)
N/A

>  <Target> (1,085)
S6 Kinase

>  <Form> (1,085)
Dihydrochloride

>  <CAS> (1,085)
130964-39-5

>  <URL> (1,085)
http://www.selleckchem.com/products/H-89-dihydrochloride.html

$$$$
NAQUIVAL (trichlormethiazide).cdx
csChFnd80/03291913072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.5914    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,086)
1086

>  <Formula> (1,086)
C8H8Cl3N3O4S2

>  <MolWeight> (1,086)
380.65582

>  <Cat> (1,086)
S1667

>  <Name> (1,086)
Trichlormethiazide (Achletin)

>  <Synonyms> (1,086)
Achletin, Diu-Hydrin, Triflumen

>  <Target> (1,086)
Others

>  <Form> (1,086)
Free Base

>  <CAS> (1,086)
133-67-5

>  <URL> (1,086)
http://www.selleckchem.com/products/Trichlormethiazide(Achletin).html

$$$$
PROFENAL (suprofen).cdx
csChFnd80/03291913072D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    0.0000    3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 11  2  0  0  0  0
  1 12  1  0  0  0  0
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 18 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,087)
1087

>  <Formula> (1,087)
C14H12O3S

>  <MolWeight> (1,087)
260.30828

>  <Cat> (1,087)
S1761

>  <Name> (1,087)
Suprofen (Profenal)

>  <Synonyms> (1,087)
Profenal, Topalgic, Suprol

>  <Target> (1,087)
COX

>  <Form> (1,087)
Free Base

>  <CAS> (1,087)
40828-46-4

>  <URL> (1,087)
http://www.selleckchem.com/products/Suprofen(Profenal).html

$$$$
Pranlukast.cdx
csChFnd80/03291913072D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.8488    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  0  0  0  0
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M  END
>  <Mol_ID> (1,088)
1088

>  <Formula> (1,088)
C27H23N5O4

>  <MolWeight> (1,088)
481.50262

>  <Cat> (1,088)
S1829

>  <Name> (1,088)
Pranlukast

>  <Synonyms> (1,088)
N/A

>  <Target> (1,088)
Others

>  <Form> (1,088)
Free Base

>  <CAS> (1,088)
103177-37-3

>  <URL> (1,088)
http://www.selleckchem.com/products/pranlukast.html

$$$$
Oxfendazole.cdx
csChFnd80/03291913072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6331    1.3951    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
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 14  2  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,089)
1089

>  <Formula> (1,089)
C15H13N3O3S

>  <MolWeight> (1,089)
315.34702

>  <Cat> (1,089)
S1830

>  <Name> (1,089)
Oxfendazole

>  <Synonyms> (1,089)
N/A

>  <Target> (1,089)
Antifection

>  <Form> (1,089)
Free Base

>  <CAS> (1,089)
53716-50-0

>  <URL> (1,089)
http://www.selleckchem.com/products/oxfendazole.html

$$$$
Linezolid.cdx
csChFnd80/03291913072D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 29 30  1  0  0  0  0
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 27 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  2  0  0  0  0
M  END
>  <Mol_ID> (1,090)
1090

>  <Formula> (1,090)
C23H23N7O5

>  <MolWeight> (1,090)
477.47262

>  <Cat> (1,090)
S1497

>  <Name> (1,090)
Pralatrexate(Folotyn)

>  <Synonyms> (1,090)
Folotyn

>  <Target> (1,090)
DHFR

>  <Form> (1,090)
Free Base

>  <CAS> (1,090)
146464-95-1

>  <URL> (1,090)
http://www.selleckchem.com/products/Pralatrexate(Folotyn).html

$$$$
CAVERJECT (alprostadil).cdx
csChFnd80/03291913072D

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    5.7917    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2166    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,091)
1091

>  <Formula> (1,091)
C20H34O5

>  <MolWeight> (1,091)
354.48096

>  <Cat> (1,091)
S1508

>  <Name> (1,091)
Alprostadil(Caverject)

>  <Synonyms> (1,091)
Prostaglandin E1, Edex, Muse, Liprostin

>  <Target> (1,091)
Immunology & Inflammation related

>  <Form> (1,091)
Free Base

>  <CAS> (1,091)
745-65-3

>  <URL> (1,091)
http://www.selleckchem.com/products/Alprostadil(Caverject).html

$$$$

csChFnd80/03291913072D

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>  <Mol_ID> (1,092)
1092

>  <Formula> (1,092)
C18H25N3O2

>  <MolWeight> (1,092)
315.41

>  <Cat> (1,092)
S1540

>  <Name> (1,092)
Saxagliptin (BMS-477118,Onglyza)

>  <Synonyms> (1,092)
N/A

>  <Target> (1,092)
DPP-4

>  <Form> (1,092)
Free Base

>  <CAS> (1,092)
361442-04-8

>  <URL> (1,092)
http://www.selleckchem.com/products/Saxagliptin(Onglyza).html

$$$$
Roxatidine acetate hydrochloride.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,093)
1093

>  <Formula> (1,093)
C19H29ClN2O4

>  <MolWeight> (1,093)
384.89756

>  <Cat> (1,093)
S1880

>  <Name> (1,093)
Roxatidine acetate HCl

>  <Synonyms> (1,093)
N/A

>  <Target> (1,093)
Histamine Receptor

>  <Form> (1,093)
Hydrochloride

>  <CAS> (1,093)
93793-83-0

>  <URL> (1,093)
http://www.selleckchem.com/products/roxatidine-acetate-hcl.html

$$$$
Protionamide.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,094)
1094

>  <Formula> (1,094)
C9H12N2S

>  <MolWeight> (1,094)
180.26998

>  <Cat> (1,094)
S1881

>  <Name> (1,094)
Protionamide (Prothionamide)

>  <Synonyms> (1,094)
N/A

>  <Target> (1,094)
Antifection

>  <Form> (1,094)
Free Base

>  <CAS> (1,094)
14222-60-7

>  <URL> (1,094)
http://www.selleckchem.com/products/protionamide-prothionamide.html

$$$$
MICROSUL (sulfamethizole).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,095)
1095

>  <Formula> (1,095)
C9H10N4O2S2

>  <MolWeight> (1,095)
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>  <Cat> (1,095)
S1957

>  <Name> (1,095)
Sulfamethizole (Proklar)

>  <Synonyms> (1,095)
Proklar

>  <Target> (1,095)
Antifection

>  <Form> (1,095)
Free Base

>  <CAS> (1,095)
144-82-1

>  <URL> (1,095)
http://www.selleckchem.com/products/Sulfamethizole(Proklar).html

$$$$
MYDRIACYL (tropicamide).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,096)
1096

>  <Formula> (1,096)
C17H20N2O2

>  <MolWeight> (1,096)
284.3529

>  <Cat> (1,096)
S1913

>  <Name> (1,096)
Tropicamide

>  <Synonyms> (1,096)
N/A

>  <Target> (1,096)
AChR

>  <Form> (1,096)
Free Base

>  <CAS> (1,096)
1508-75-4

>  <URL> (1,096)
http://www.selleckchem.com/products/tropicamide.html

$$$$
Sulbactam.cdx
csChFnd80/03291913072D

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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  1  8  2  0  0  0  0
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  7 14  1  6  0  0  0
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 15 16  1  0  0  0  0
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M  END
>  <Mol_ID> (1,097)
1097

>  <Formula> (1,097)
C8H11NO5S

>  <MolWeight> (1,097)
233.24164

>  <Cat> (1,097)
S1958

>  <Name> (1,097)
Sulbactam

>  <Synonyms> (1,097)
N/A

>  <Target> (1,097)
Antifection

>  <Form> (1,097)
Free Base

>  <CAS> (1,097)
68373-14-8

>  <URL> (1,097)
http://www.selleckchem.com/products/sulbactam.html

$$$$
Pranoprofen.cdx
csChFnd80/03291913072D

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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,098)
1098

>  <Formula> (1,098)
C15H13NO3

>  <MolWeight> (1,098)
255.26862

>  <Cat> (1,098)
S1960

>  <Name> (1,098)
Pranoprofen

>  <Synonyms> (1,098)
N/A

>  <Target> (1,098)
COX

>  <Form> (1,098)
Free Base

>  <CAS> (1,098)
52549-17-4

>  <URL> (1,098)
http://www.selleckchem.com/products/pranoprofen.html

$$$$
Rimantadine.cdx
csChFnd80/03291913072D

 13 15  0  0  0  0  0  0  0  0999 V2000
    0.9751    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    4.9146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3957    5.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (1,099)
1099

>  <Formula> (1,099)
C12H21N

>  <MolWeight> (1,099)
179.30184

>  <Cat> (1,099)
S1964

>  <Name> (1,099)
Rimantadine (Flumadine)

>  <Synonyms> (1,099)
N/A

>  <Target> (1,099)
Antifection

>  <Form> (1,099)
Free Base

>  <CAS> (1,099)
13392-28-4

>  <URL> (1,099)
http://www.selleckchem.com/products/rimantadine-flumadine.html

$$$$
Meglumine.cdx
csChFnd80/03291913072D

 13 12  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  4 10  1  6  0  0  0
  6 11  1  6  0  0  0
  5 12  1  6  0  0  0
  7 13  1  1  0  0  0
M  END
>  <Mol_ID> (1,100)
1100

>  <Formula> (1,100)
C7H17NO5

>  <MolWeight> (1,100)
195.21358

>  <Cat> (1,100)
S1974

>  <Name> (1,100)
Meglumine

>  <Synonyms> (1,100)
N/A

>  <Target> (1,100)
Others

>  <Form> (1,100)
Free Base

>  <CAS> (1,100)
6284-40-8

>  <URL> (1,100)
http://www.selleckchem.com/products/meglumine.html

$$$$
Diclazuril.cdx
csChFnd80/03291913072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,101)
1101

>  <Formula> (1,101)
C17H9Cl3N4O2

>  <MolWeight> (1,101)
407.63796

>  <Cat> (1,101)
S2028

>  <Name> (1,101)
Diclazuril

>  <Synonyms> (1,101)
N/A

>  <Target> (1,101)
Antifection

>  <Form> (1,101)
Free Base

>  <CAS> (1,101)
101831-37-2

>  <URL> (1,101)
http://www.selleckchem.com/products/diclazuril.html

$$$$
Flunarizine dihydrochloride.cdx
csChFnd80/03291913072D

 32 33  0  0  0  0  0  0  0  0999 V2000
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   11.3629    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7835    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,102)
1102

>  <Formula> (1,102)
C26H28Cl2F2N2

>  <MolWeight> (1,102)
477.4167264

>  <Cat> (1,102)
S2030

>  <Name> (1,102)
Flunarizine 2HCl

>  <Synonyms> (1,102)
N/A

>  <Target> (1,102)
Calcium Channel

>  <Form> (1,102)
2HCl

>  <CAS> (1,102)
30484-77-6

>  <URL> (1,102)
http://www.selleckchem.com/products/flunarizine-dihydrochloride.html

$$$$
Fenticonazole nitrate.cdx
csChFnd80/03291913072D

 34 36  0  0  0  0  0  0  0  0999 V2000
    4.8413    4.9270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0538    5.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    4.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5240    7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3285    3.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17  6  1  0  0  0  0
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 28  7  1  0  0  0  0
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 12 30  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,103)
1103

>  <Formula> (1,103)
C24H21Cl2N3O4S

>  <MolWeight> (1,103)
518.41224

>  <Cat> (1,103)
S2031

>  <Name> (1,103)
Fenticonazole nitrate

>  <Synonyms> (1,103)
N/A

>  <Target> (1,103)
Antifection

>  <Form> (1,103)
Nitrate

>  <CAS> (1,103)
73151-29-8

>  <URL> (1,103)
http://www.selleckchem.com/products/fenticonazole-nitrate.html

$$$$
Rebamipide.cdx
csChFnd80/03291913072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
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  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 19 15  1  0  0  0  0
 12 20  2  0  0  0  0
  1 21  2  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25  1  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,104)
1104

>  <Formula> (1,104)
C19H15ClN2O4

>  <MolWeight> (1,104)
370.7864

>  <Cat> (1,104)
S2032

>  <Name> (1,104)
Rebamipide

>  <Synonyms> (1,104)
N/A

>  <Target> (1,104)
Others

>  <Form> (1,104)
Free Base

>  <CAS> (1,104)
90098-04-7

>  <URL> (1,104)
http://www.selleckchem.com/products/rebamipide.html

$$$$
Bromhexine hydrochloride.cdx
csChFnd80/03291913072D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  3 17  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,105)
1105

>  <Formula> (1,105)
C14H21Br2ClN2

>  <MolWeight> (1,105)
412.59094

>  <Cat> (1,105)
S2060

>  <Name> (1,105)
Bromhexine HCl

>  <Synonyms> (1,105)
N/A

>  <Target> (1,105)
Others

>  <Form> (1,105)
HCl

>  <CAS> (1,105)
611-75-6

>  <URL> (1,105)
http://www.selleckchem.com/products/bromhexine-hydrochloride.html

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/03291913072D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
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 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 17  1  0  0  0  0
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 20 30  1  1  0  0  0
 17 16  1  6  0  0  0
M  END
>  <Mol_ID> (1,106)
1106

>  <Formula> (1,106)
C24H36O5

>  <MolWeight> (1,106)
404.53964

>  <Cat> (1,106)
S2061

>  <Name> (1,106)
Lovastatin (Mevacor)

>  <Synonyms> (1,106)
N/A

>  <Target> (1,106)
HMG-CoA Reductase

>  <Form> (1,106)
Free Base

>  <CAS> (1,106)
75330-75-5

>  <URL> (1,106)
http://www.selleckchem.com/products/lovastatin-mevacor.html

$$$$
Tiopronin.cdx
csChFnd80/03291913072D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
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  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,107)
1107

>  <Formula> (1,107)
C5H9NO3S

>  <MolWeight> (1,107)
163.19486

>  <Cat> (1,107)
S2062

>  <Name> (1,107)
Tiopronin (Thiola)

>  <Synonyms> (1,107)
N/A

>  <Target> (1,107)
ROS

>  <Form> (1,107)
Free Base

>  <CAS> (1,107)
19392

>  <URL> (1,107)
http://www.selleckchem.com/products/tiopronin-thiola.html

$$$$
Balofloxacin.cdx
csChFnd80/03291913072D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8413    2.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3200    4.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  8  1  0  0  0  0
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  1 12  1  0  0  0  0
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 16  1  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,108)
1108

>  <Formula> (1,108)
C20H24FN3O4

>  <MolWeight> (1,108)
389.4206632

>  <Cat> (1,108)
S2064

>  <Name> (1,108)
Balofloxacin

>  <Synonyms> (1,108)
N/A

>  <Target> (1,108)
Topoisomerase

>  <Form> (1,108)
Free Base

>  <CAS> (1,108)
127294-70-6

>  <URL> (1,108)
http://www.selleckchem.com/products/balofloxacin.html

$$$$
Lafutidine.cdx
csChFnd80/03291913072D

 30 32  0  0  0  0  0  0  0  0999 V2000
   13.0940    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    1.6785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5189    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5189    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8816    8.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6691    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6691    6.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8816    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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 13  8  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 23 25  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,109)
1109

>  <Formula> (1,109)
C22H29N3O4S

>  <MolWeight> (1,109)
431.54836

>  <Cat> (1,109)
S2065

>  <Name> (1,109)
Lafutidine

>  <Synonyms> (1,109)
N/A

>  <Target> (1,109)
Histamine Receptor

>  <Form> (1,109)
Free Base

>  <CAS> (1,109)
118288-08-7

>  <URL> (1,109)
http://www.selleckchem.com/products/lafutidine.html

$$$$
Moxonidine.cdx
csChFnd80/03291913072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    2.1028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    1.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    3.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    5.5927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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  2 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (1,110)
1110

>  <Formula> (1,110)
C9H12ClN5O

>  <MolWeight> (1,110)
241.67748

>  <Cat> (1,110)
S2066

>  <Name> (1,110)
Moxonidine

>  <Synonyms> (1,110)
N/A

>  <Target> (1,110)
Others

>  <Form> (1,110)
Free Base

>  <CAS> (1,110)
75438-57-2

>  <URL> (1,110)
http://www.selleckchem.com/products/moxonidine.html

$$$$
Mecarbinate.cdx
csChFnd80/03291913072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    4.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.5714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    6.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    4.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4622    0.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1915    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5438    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  2 10  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,111)
1111

>  <Formula> (1,111)
C13H15NO3

>  <MolWeight> (1,111)
233.2631

>  <Cat> (1,111)
S2074

>  <Name> (1,111)
Mecarbinate

>  <Synonyms> (1,111)
N/A

>  <Target> (1,111)
Others

>  <Form> (1,111)
Free Base

>  <CAS> (1,111)
15574-49-9

>  <URL> (1,111)
http://www.selleckchem.com/products/mecarbinate.html

$$$$
Rosiglitazone hydrochloride.cdx
csChFnd80/03291913072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    5.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    5.8017    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.6697    4.4494    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0678    4.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695    5.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5545    7.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
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 23 19  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,112)
1112

>  <Formula> (1,112)
C18H20ClN3O3S

>  <MolWeight> (1,112)
393.8877

>  <Cat> (1,112)
S2075

>  <Name> (1,112)
Rosiglitazone HCl

>  <Synonyms> (1,112)
N/A

>  <Target> (1,112)
PPAR

>  <Form> (1,112)
HCl

>  <CAS> (1,112)
302543-62-0

>  <URL> (1,112)
http://www.selleckchem.com/products/rosiglitazone-hydrochloride.html

$$$$
Famotidine.cdx
csChFnd80/03291913072D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.7354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.4379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.7379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.7379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,113)
1113

>  <Formula> (1,113)
C8H15N7O2S3

>  <MolWeight> (1,113)
337.4454

>  <Cat> (1,113)
S2078

>  <Name> (1,113)
Famotidine (Pepcid)

>  <Synonyms> (1,113)
N/A

>  <Target> (1,113)
Histamine Receptor

>  <Form> (1,113)
Free Base

>  <CAS> (1,113)
76824-35-6

>  <URL> (1,113)
http://www.selleckchem.com/products/famotidine-pepcid.html

$$$$
Moexipril hydrochloride.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,114)
1114

>  <Formula> (1,114)
C27H35ClN2O7

>  <MolWeight> (1,114)
535.029

>  <Cat> (1,114)
S2079

>  <Name> (1,114)
Moexipril HCl

>  <Synonyms> (1,114)
N/A

>  <Target> (1,114)
RAAS

>  <Form> (1,114)
Hydrochloride

>  <CAS> (1,114)
82586-52-5

>  <URL> (1,114)
http://www.selleckchem.com/products/moexipril-hydrochloride.html

$$$$
Cleviprex.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,115)
1115

>  <Formula> (1,115)
C21H23Cl2NO6

>  <MolWeight> (1,115)
456.31642

>  <Cat> (1,115)
S2080

>  <Name> (1,115)
Clevidipine Butyrate

>  <Synonyms> (1,115)
N/A

>  <Target> (1,115)
Calcium Channel

>  <Form> (1,115)
Free Base

>  <CAS> (1,115)
167221-71-8

>  <URL> (1,115)
http://www.selleckchem.com/products/cleviprex-clevidipine.html

$$$$
Adiphenine hydrochloride.cdx
csChFnd80/03291913072D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.0411    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  3  1  0  0  0  0
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M  END
>  <Mol_ID> (1,116)
1116

>  <Formula> (1,116)
C20H26ClNO2

>  <MolWeight> (1,116)
347.87894

>  <Cat> (1,116)
S2082

>  <Name> (1,116)
Adiphenine HCl

>  <Synonyms> (1,116)
N/A

>  <Target> (1,116)
AChR

>  <Form> (1,116)
HCl

>  <CAS> (1,116)
50-42-0

>  <URL> (1,116)
http://www.selleckchem.com/products/adiphenine-hcl.html

$$$$
Rivastigmine tartrate.cdx
csChFnd80/03291913072D

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  2  3  1  0  0  0  0
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  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 14 18  1  6  0  0  0
 19 20  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  1  0  0  0
 22 28  1  1  0  0  0
M  END
>  <Mol_ID> (1,117)
1117

>  <Formula> (1,117)
C18H28N2O8

>  <MolWeight> (1,117)
400.42352

>  <Cat> (1,117)
S2087

>  <Name> (1,117)
Rivastigmine tartrate (Exelon)

>  <Synonyms> (1,117)
N/A

>  <Target> (1,117)
AChR

>  <Form> (1,117)
Tartrate

>  <CAS> (1,117)
129101-54-8

>  <URL> (1,117)
http://www.selleckchem.com/products/rivastigmine-tartrate-exelon.html

$$$$
Ambrisentan.cdx
csChFnd80/03291913072D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  3  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,118)
1118

>  <Formula> (1,118)
C22H22N2O4

>  <MolWeight> (1,118)
378.42108

>  <Cat> (1,118)
S2097

>  <Name> (1,118)
Ambrisentan

>  <Synonyms> (1,118)
N/A

>  <Target> (1,118)
Endothelin Receptor

>  <Form> (1,118)
Free Base

>  <CAS> (1,118)
177036-94-1

>  <URL> (1,118)
http://www.selleckchem.com/products/ambrisentan.html

$$$$
Bexarotene.cdx
csChFnd80/03291913072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   10.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   10.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  4  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
  5 22  1  0  0  0  0
 13 23  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,119)
1119

>  <Formula> (1,119)
C24H28O2

>  <MolWeight> (1,119)
348.47792

>  <Cat> (1,119)
S2098

>  <Name> (1,119)
Bexarotene

>  <Synonyms> (1,119)
N/A

>  <Target> (1,119)
Retinoid Receptor

>  <Form> (1,119)
Free Base

>  <CAS> (1,119)
153559-49-0

>  <URL> (1,119)
http://www.selleckchem.com/products/bexarotene.html

$$$$
Temocapril hydrochloride.cdx
csChFnd80/03291913072D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.7372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    4.0396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6227    3.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9606    4.3612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2186    2.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5579    8.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7704    7.3295    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8108    8.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2413    9.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8490    9.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 16  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,120)
1120

>  <Formula> (1,120)
C23H29ClN2O5S2

>  <MolWeight> (1,120)
513.06976

>  <Cat> (1,120)
S2099

>  <Name> (1,120)
Temocapril HCl

>  <Synonyms> (1,120)
N/A

>  <Target> (1,120)
RAAS

>  <Form> (1,120)
Hydrochloride

>  <CAS> (1,120)
110221-44-8

>  <URL> (1,120)
http://www.selleckchem.com/products/temocapril-hcl.html

$$$$
Gabexate mesylate.cdx
csChFnd80/03291913072D

 28 27  0  0  0  0  0  0  0  0999 V2000
   10.9161    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7037    8.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 24 25  2  0  0  0  0
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M  END
>  <Mol_ID> (1,121)
1121

>  <Formula> (1,121)
C17H27N3O7S

>  <MolWeight> (1,121)
417.47718

>  <Cat> (1,121)
S2101

>  <Name> (1,121)
Gabexate mesylate

>  <Synonyms> (1,121)
N/A

>  <Target> (1,121)
Proteasome

>  <Form> (1,121)
Mesylate

>  <CAS> (1,121)
56974-61-9

>  <URL> (1,121)
http://www.selleckchem.com/products/gabexate-mesylate.html

$$$$
Rasagiline mesylate.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,122)
1122

>  <Formula> (1,122)
C13H17NO3S

>  <MolWeight> (1,122)
267.34398

>  <Cat> (1,122)
S2102

>  <Name> (1,122)
Rasagiline mesylate

>  <Synonyms> (1,122)
N/A

>  <Target> (1,122)
MAO

>  <Form> (1,122)
Mesylate

>  <CAS> (1,122)
161735-79-1

>  <URL> (1,122)
http://www.selleckchem.com/products/rasagiline-mesylate.html

$$$$
Flunixin meglumine.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,123)
1123

>  <Formula> (1,123)
C21H28F3N3O7

>  <MolWeight> (1,123)
491.4581296

>  <Cat> (1,123)
S2108

>  <Name> (1,123)
Flunixin meglumin

>  <Synonyms> (1,123)
N/A

>  <Target> (1,123)
COX

>  <Form> (1,123)
Meglumin

>  <CAS> (1,123)
42461-84-7

>  <URL> (1,123)
http://www.selleckchem.com/products/flunixin-meglumin.html

$$$$
Dronedarone hydrochloride.cdx
csChFnd80/03291913072D

 40 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,124)
1124

>  <Formula> (1,124)
C31H45ClN2O5S

>  <MolWeight> (1,124)
593.2174

>  <Cat> (1,124)
S2114

>  <Name> (1,124)
Dronedarone HCl (Multaq)

>  <Synonyms> (1,124)
N/A

>  <Target> (1,124)
Potassium Channel,Sodium

>  <Form> (1,124)
HCl

>  <CAS> (1,124)
141625-93-6

>  <URL> (1,124)
http://www.selleckchem.com/products/dronedarone-hcl-multaq.html

$$$$
Conivaptan hydrochloride.cdx
csChFnd80/03291913072D

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 36 37  2  0  0  0  0
 37 28  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,125)
1125

>  <Formula> (1,125)
C32H27ClN4O2

>  <MolWeight> (1,125)
535.03538

>  <Cat> (1,125)
S2116

>  <Name> (1,125)
Conivaptan HCl (Vaprisol)

>  <Synonyms> (1,125)
N/A

>  <Target> (1,125)
Vasopressin Receptor

>  <Form> (1,125)
HCl

>  <CAS> (1,125)
168626-94-6

>  <URL> (1,125)
http://www.selleckchem.com/products/conivaptan-hcl-vaprisol.html

$$$$

csChFnd80/03291913072D

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 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,126)
1126

>  <Formula> (1,126)
C44H76N4O10S2

>  <MolWeight> (1,126)
885.22504

>  <Cat> (1,126)
S2118

>  <Name> (1,126)
Ibutilide fumarate

>  <Synonyms> (1,126)
N/A

>  <Target> (1,126)
Sodium Channel

>  <Form> (1,126)
Fumarate

>  <CAS> (1,126)
122647-32-9

>  <URL> (1,126)
http://www.selleckchem.com/products/ibutilide-fumarate.html

$$$$
LORELCO (probucol).cdx
csChFnd80/03291913072D

 35 36  0  0  0  0  0  0  0  0999 V2000
    2.9617    4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,127)
1127

>  <Formula> (1,127)
C31H48O2S2

>  <MolWeight> (1,127)
516.84162

>  <Cat> (1,127)
S2119

>  <Name> (1,127)
Probucol

>  <Synonyms> (1,127)
N/A

>  <Target> (1,127)
Others

>  <Form> (1,127)
Free Base

>  <CAS> (1,127)
23288-49-5

>  <URL> (1,127)
http://www.selleckchem.com/products/probucol.html

$$$$
Arbidol hydrochloride.cdx
csChFnd80/03291913072D

 30 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,128)
1128

>  <Formula> (1,128)
C22H26BrClN2O3S

>  <MolWeight> (1,128)
513.87544

>  <Cat> (1,128)
S2120

>  <Name> (1,128)
Arbidol HCl

>  <Synonyms> (1,128)
N/A

>  <Target> (1,128)
Antifection

>  <Form> (1,128)
Hydrochloride

>  <CAS> (1,128)
131707-23-8

>  <URL> (1,128)
http://www.selleckchem.com/products/Arbidol-hcl.html

$$$$
Levosimendan.cdx
csChFnd80/03291913072D

 21 22  0  0  0  0  0  0  0  0999 V2000
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   13.3000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  3  0  0  0  0
  3  5  3  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  2  0  0  0  0
 15 21  1  6  0  0  0
 11 14  1  0  0  0  0
  7  8  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (1,129)
1129

>  <Formula> (1,129)
C14H12N6O

>  <MolWeight> (1,129)
280.28468

>  <Cat> (1,129)
S2446

>  <Name> (1,129)
Levosimendan

>  <Synonyms> (1,129)
N/A

>  <Target> (1,129)
Calcium Channel

>  <Form> (1,129)
Free Base

>  <CAS> (1,129)
141505-33-1

>  <URL> (1,129)
http://www.selleckchem.com/products/levosimendan.html

$$$$
CAPEX (fluocinolone acetonide).cdx
csChFnd80/03291913072D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.2448    3.5837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4563    7.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    6.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9395    8.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0271    7.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  5 22  1  1  0  0  0
 14 23  1  1  0  0  0
  9 24  1  1  0  0  0
  7 25  1  1  0  0  0
 12 26  1  1  0  0  0
 17 27  1  1  0  0  0
 16 28  1  1  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 35  2  0  0  0  0
  7 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,130)
1130

>  <Formula> (1,130)
C24H30F2O6

>  <MolWeight> (1,130)
452.4882064

>  <Cat> (1,130)
S2470

>  <Name> (1,130)
Fluocinolone acetonide (Flucort-N)

>  <Synonyms> (1,130)
Flucort-N

>  <Target> (1,130)
Glucocorticoid Receptor

>  <Form> (1,130)
Free Base

>  <CAS> (1,130)
67-73-2

>  <URL> (1,130)
http://www.selleckchem.com/products/Fluocinolone-acetonide(Flucort-N).html

$$$$
Phenoxybenzamine hydrochloride.cdx
csChFnd80/03291913072D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.3951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    6.9660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,131)
1131

>  <Formula> (1,131)
C18H23Cl2NO

>  <MolWeight> (1,131)
340.28732

>  <Cat> (1,131)
S2499

>  <Name> (1,131)
Phenoxybenzamine HCl

>  <Synonyms> (1,131)
N/A

>  <Target> (1,131)
Androgen Receptor

>  <Form> (1,131)
HCl

>  <CAS> (1,131)
63-92-3

>  <URL> (1,131)
http://www.selleckchem.com/products/Phenoxybenzamine-hydrochloride.html

$$$$
Propafenone.cdx
csChFnd80/03291913072D

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,132)
1132

>  <Formula> (1,132)
C21H27NO3

>  <MolWeight> (1,132)
341.44398

>  <Cat> (1,132)
S2500

>  <Name> (1,132)
Propafenone HCl

>  <Synonyms> (1,132)
Rythmol SR, Rytmonorm

>  <Target> (1,132)
Sodium Channel

>  <Form> (1,132)
Hydrochloride

>  <CAS> (1,132)
34183-22-7

>  <URL> (1,132)
http://www.selleckchem.com/products/Propafenone(Rytmonorm).html

$$$$
Roxithromycin.cdx
csChFnd80/03291913072D

 58 60  0  0  0  0  0  0  0  0999 V2000
    6.0433   10.0886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0433    8.6886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2552    7.9886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   10.7916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6821    7.9886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8971    8.6886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8971   10.0886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6821   10.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583    6.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.8916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6821    6.5886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2583   12.1916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6821   12.1916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4702   12.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   14.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   14.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   14.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   14.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124   14.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4634   10.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0534   11.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    7.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8904   12.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742    8.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8897    5.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1050    7.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7423    8.6904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.3174   10.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8897    1.6900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.8870   11.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2 27  1  6  0  0  0
 13 28  1  6  0  0  0
  5 29  1  6  0  0  0
 11 30  1  6  0  0  0
  6 31  1  6  0  0  0
 32 31  1  6  0  0  0
 27 33  1  0  0  0  0
  9 34  2  0  0  0  0
  7 35  1  0  0  0  0
 36 30  1  1  0  0  0
 32 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 40 47  1  6  0  0  0
 38 48  1  6  0  0  0
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 37 51  1  1  0  0  0
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M  END
>  <Mol_ID> (1,133)
1133

>  <Formula> (1,133)
C41H76N2O15

>  <MolWeight> (1,133)
837.04654

>  <Cat> (1,133)
S2506

>  <Name> (1,133)
Roxithromycin (Roxl-150)

>  <Synonyms> (1,133)
Roxl-150, Roxo, Surlid, Rulide, Biaxsig, Roxar, Roximycin, Roxomycin, Tirabicin, Coroxin

>  <Target> (1,133)
Antifection

>  <Form> (1,133)
Free Base

>  <CAS> (1,133)
80214-83-1

>  <URL> (1,133)
http://www.selleckchem.com/products/Roxithromycin(Roxl-150).html

$$$$
Tenoxicam.cdx
csChFnd80/03291913072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6288    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 15 10  2  0  0  0  0
 11 16  1  0  0  0  0
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M  END
>  <Mol_ID> (1,134)
1134

>  <Formula> (1,134)
C13H11N3O4S2

>  <MolWeight> (1,134)
337.37414

>  <Cat> (1,134)
S2512

>  <Name> (1,134)
Tenoxicam(Mobiflex)

>  <Synonyms> (1,134)
Mobiflex

>  <Target> (1,134)
COX

>  <Form> (1,134)
Free Base

>  <CAS> (1,134)
59804-37-4

>  <URL> (1,134)
http://www.selleckchem.com/products/Tenoxicam(Mobiflex).html

$$$$
Xylometazoline hydrochloride.cdx
csChFnd80/03291913072D

 19 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,135)
1135

>  <Formula> (1,135)
C16H25ClN2

>  <MolWeight> (1,135)
280.8361

>  <Cat> (1,135)
S2576

>  <Name> (1,135)
Xylometazoline HCl

>  <Synonyms> (1,135)
N/A

>  <Target> (1,135)
Adrenergic Receptor

>  <Form> (1,135)
HCl

>  <CAS> (1,135)
1218-35-5

>  <URL> (1,135)
http://www.selleckchem.com/products/xylometazoline-hcl.html

$$$$
ARC029(Nilvadipine).cdx
csChFnd80/03291913072D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,136)
1136

>  <Formula> (1,136)
C19H19N3O6

>  <MolWeight> (1,136)
385.37066

>  <Cat> (1,136)
S2721

>  <Name> (1,136)
Nilvadipine (ARC029)

>  <Synonyms> (1,136)
N/A

>  <Target> (1,136)
Calcium Channel

>  <Form> (1,136)
Free Base

>  <CAS> (1,136)
75530-68-6

>  <URL> (1,136)
http://www.selleckchem.com/products/nilvadipine-arc029.html

$$$$
Carbazochrome sodium sulfonate.cdx
csChFnd80/03291913072D

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Carbazochrome sodium sulfonate

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Sodium

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51460-26-5

>  <URL> (1,137)
http://www.selleckchem.com/products/carbazochrome-sodium-sulfonate.html

$$$$
Clevudine.cdx
csChFnd80/03291913072D

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C10H13FN2O5

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Clevudine (Levovir)

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N/A

>  <Target> (1,138)
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Free Base

>  <CAS> (1,138)
163252-36-6

>  <URL> (1,138)
http://www.selleckchem.com/products/clevudine-levovir.html

$$$$
Zaltoprofen.cdx
csChFnd80/03291913072D

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>  <Formula> (1,139)
C17H14O3S

>  <MolWeight> (1,139)
298.35626

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S3008

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Zaltoprofen

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N/A

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COX

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Free Base

>  <CAS> (1,139)
74711-43-6

>  <URL> (1,139)
http://www.selleckchem.com/products/zaltoprofen.html

$$$$
Pazopanib.cdx
csChFnd80/03291913072D

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1140

>  <Formula> (1,140)
C21H23N7O2S

>  <MolWeight> (1,140)
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>  <Cat> (1,140)
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>  <Name> (1,140)
Pazopanib

>  <Synonyms> (1,140)
N/A

>  <Target> (1,140)
VEGFR

>  <Form> (1,140)
Free Base

>  <CAS> (1,140)
444731-52-6

>  <URL> (1,140)
http://www.selleckchem.com/products/pazopanib.html

$$$$
amoxicillin.cdx
csChFnd80/03291913072D

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1141

>  <Formula> (1,141)
C16H19N3O5S

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S3015

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Amoxicillin (Amoxycillin)

>  <Synonyms> (1,141)
N/A

>  <Target> (1,141)
Antifection

>  <Form> (1,141)
Free Base

>  <CAS> (1,141)
26787-78-0

>  <URL> (1,141)
http://www.selleckchem.com/products/amoxicillin-amoxycillin.html

$$$$
aspirin.cdx
csChFnd80/03291913072D

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C9H8O4

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Aspirin (Acetylsalicylic acid)

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N/A

>  <Target> (1,142)
COX

>  <Form> (1,142)
Free Base

>  <CAS> (1,142)
50-78-2

>  <URL> (1,142)
http://www.selleckchem.com/products/aspirin-acetylsalicylic-acid.html

$$$$
Niflumic acid.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,143)
1143

>  <Formula> (1,143)
C13H9F3N2O2

>  <MolWeight> (1,143)
282.2179696

>  <Cat> (1,143)
S3018

>  <Name> (1,143)
Niflumic acid

>  <Synonyms> (1,143)
N/A

>  <Target> (1,143)
GABA Receptor

>  <Form> (1,143)
Free Base

>  <CAS> (1,143)
4394-00-7

>  <URL> (1,143)
http://www.selleckchem.com/products/niflumic-acid.html

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,144)
1144

>  <Formula> (1,144)
C25H35N3O6S

>  <MolWeight> (1,144)
505.6269

>  <Cat> (1,144)
S1639

>  <Name> (1,144)
Amprenavir (Agenerase)

>  <Synonyms> (1,144)
Agenerase

>  <Target> (1,144)
HIV Protease

>  <Form> (1,144)
Free Base

>  <CAS> (1,144)
161814-49-9

>  <URL> (1,144)
http://www.selleckchem.com/products/Amprenavir-(Agenerase).html

$$$$
Proparacaine hydrochloride.cdx
csChFnd80/03291913072D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,145)
1145

>  <Formula> (1,145)
C16H27ClN2O3

>  <MolWeight> (1,145)
330.85018

>  <Cat> (1,145)
S1828

>  <Name> (1,145)
Proparacaine HCl

>  <Synonyms> (1,145)
N/A

>  <Target> (1,145)
Sodium Channel

>  <Form> (1,145)
Hydrochloride

>  <CAS> (1,145)
1452000

>  <URL> (1,145)
http://www.selleckchem.com/products/proparacaine-hcl.html

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/03291913072D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,146)
1146

>  <Formula> (1,146)
C18H14N4O5S

>  <MolWeight> (1,146)
398.39256

>  <Cat> (1,146)
S1576

>  <Name> (1,146)
Sulfasalazine (Azulfidine)

>  <Synonyms> (1,146)
Azulfidine, Salazopyrin, Sulphasalazine

>  <Target> (1,146)
COX,NF-¦ÊB

>  <Form> (1,146)
Free Base

>  <CAS> (1,146)
599-79-1

>  <URL> (1,146)
http://www.selleckchem.com/products/Sulfasalazine(Azulfidine).html

$$$$
LY 2484595.cdx
csChFnd80/03291913072D

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1186486-62-3

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http://www.selleckchem.com/products/evacetrapib-ly2484595.html

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19542-67-7

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Apoptosis Activator II.cdx
csChFnd80/03291913072D

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Caspase

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Free Base

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79183-19-0

>  <URL> (1,149)
http://www.selleckchem.com/products/apoptosis-activator-2.html

$$$$
GNF-2.cdx
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GNF-2

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Bcr-Abl

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778270-11-4

>  <URL> (1,150)
http://www.selleckchem.com/products/gnf-2.html

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csChFnd80/03291913072D

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63208-82-2

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 10 19  1  0  0  0  0
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M  END
>  <Mol_ID> (1,152)
1152

>  <Formula> (1,152)
C11H15N5O4

>  <MolWeight> (1,152)
281.2679

>  <Cat> (1,152)
S3190

>  <Name> (1,152)
N6-methyladenosine (m6A)

>  <Synonyms> (1,152)
NSC-29409

>  <Target> (1,152)
Others

>  <Form> (1,152)
Free Base

>  <CAS> (1,152)
1867-73-8

>  <URL> (1,152)
http://www.selleckchem.com/products/n6-methyladenosine.html

$$$$
CGS-21680 hydrochloride.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,153)
1153

>  <Formula> (1,153)
C23H30ClN7O6

>  <MolWeight> (1,153)
535.9806

>  <Cat> (1,153)
S2153

>  <Name> (1,153)
CGS 21680 HCl

>  <Synonyms> (1,153)
N/A

>  <Target> (1,153)
5-alpha Reductase

>  <Form> (1,153)
Hydrochloride

>  <CAS> (1,153)
124431-80-7

>  <URL> (1,153)
http://www.selleckchem.com/products/CGS-21680-hydrochloride.html

$$$$
Epiandrosterone.cdx
csChFnd80/03291913072D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,154)
1154

>  <Formula> (1,154)
C19H30O2

>  <MolWeight> (1,154)
290.4403

>  <Cat> (1,154)
S2832

>  <Name> (1,154)
Epiandrosterone (3¦Â-androsterone)

>  <Synonyms> (1,154)
N/A

>  <Target> (1,154)
Estrogen/progestogen Receptor

>  <Form> (1,154)
Free Base

>  <CAS> (1,154)
481-29-8

>  <URL> (1,154)
http://www.selleckchem.com/products/epiandrosterone-3beta-androsterone.html

$$$$
Cathepsin Inhibitor 1.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,155)
1155

>  <Formula> (1,155)
C20H24ClN5O2

>  <MolWeight> (1,155)
401.88986

>  <Cat> (1,155)
S2847

>  <Name> (1,155)
Cathepsin Inhibitor 1

>  <Synonyms> (1,155)
N/A

>  <Target> (1,155)
Cysteine Protease

>  <Form> (1,155)
Free Base

>  <CAS> (1,155)
225120-65-0

>  <URL> (1,155)
http://www.selleckchem.com/products/cathepsin-Inhibitor-1.html

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,156)
1156

>  <Formula> (1,156)
C22H23ClKN6O

>  <MolWeight> (1,156)
462.00892

>  <Cat> (1,156)
S1359

>  <Name> (1,156)
Losartan potassium

>  <Synonyms> (1,156)
Cozaar

>  <Target> (1,156)
RAAS

>  <Form> (1,156)
Potassium salt

>  <CAS> (1,156)
124750-99-8

>  <URL> (1,156)
http://www.selleckchem.com/products/losartan-potassium.html

$$$$
ZAGAM (sparfloxacin).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,157)
1157

>  <Formula> (1,157)
C19H22F2N4O3

>  <MolWeight> (1,157)
392.3997864

>  <Cat> (1,157)
S1884

>  <Name> (1,157)
Sparfloxacin

>  <Synonyms> (1,157)
N/A

>  <Target> (1,157)
Antifection

>  <Form> (1,157)
Free Base

>  <CAS> (1,157)
110871-86-8

>  <URL> (1,157)
http://www.selleckchem.com/products/sparfloxacin.html

$$$$
Tolnaftate.cdx
csChFnd80/03291913072D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,158)
1158

>  <Formula> (1,158)
C19H17NOS

>  <MolWeight> (1,158)
307.40938

>  <Cat> (1,158)
S2058

>  <Name> (1,158)
Tolnaftate

>  <Synonyms> (1,158)
N/A

>  <Target> (1,158)
Antifection

>  <Form> (1,158)
Free Base

>  <CAS> (1,158)
2398-96-1

>  <URL> (1,158)
http://www.selleckchem.com/products/tolnaftate.html

$$$$
Ozagrel hydrochloride.cdx
csChFnd80/03291913072D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,159)
1159

>  <Formula> (1,159)
C13H13ClN2O2

>  <MolWeight> (1,159)
264.70752

>  <Cat> (1,159)
S2067

>  <Name> (1,159)
Ozagrel HCl 

>  <Synonyms> (1,159)
N/A

>  <Target> (1,159)
P450 (e.g. CYP17)

>  <Form> (1,159)
HCl 

>  <CAS> (1,159)
78712-43-3

>  <URL> (1,159)
http://www.selleckchem.com/products/ozagrel-hydrochloride.html

$$$$
Arecoline hydrobromide.cdx
csChFnd80/03291913072D

 12 11  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,160)
1160

>  <Formula> (1,160)
C8H14BrNO2

>  <MolWeight> (1,160)
236.10626

>  <Cat> (1,160)
S2614

>  <Name> (1,160)
Arecoline HBr

>  <Synonyms> (1,160)
N/A

>  <Target> (1,160)
AChR

>  <Form> (1,160)
HBr

>  <CAS> (1,160)
300-08-3 

>  <URL> (1,160)
http://www.selleckchem.com/products/arecoline.html

$$$$
OSI-906.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,161)
1161

>  <Formula> (1,161)
C26H23N5O

>  <MolWeight> (1,161)
421.49372

>  <Cat> (1,161)
S1091

>  <Name> (1,161)
OSI-906 (Linsitinib)

>  <Synonyms> (1,161)
N/A

>  <Target> (1,161)
IGF-1R

>  <Form> (1,161)
Free Base

>  <CAS> (1,161)
867160-71-2

>  <URL> (1,161)
http://www.selleckchem.com/products/OSI-906.html

$$$$
aicar.cdx
csChFnd80/03291913072D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,162)
1162

>  <Formula> (1,162)
C9H14N4O5

>  <MolWeight> (1,162)
258.23126

>  <Cat> (1,162)
S1802

>  <Name> (1,162)
AICAR (Acadesine)

>  <Synonyms> (1,162)
AICAR, AICA-riboside

>  <Target> (1,162)
AMPK

>  <Form> (1,162)
Free Base

>  <CAS> (1,162)
2627-69-2

>  <URL> (1,162)
http://www.selleckchem.com/products/Acadesine.html

$$$$
Cobicistat (GS-9350).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,163)
1163

>  <Formula> (1,163)
C40H53N7O5S2

>  <MolWeight> (1,163)
776.02272

>  <Cat> (1,163)
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>  <Name> (1,163)
Cobicistat (GS-9350)

>  <Synonyms> (1,163)
N/A

>  <Target> (1,163)
P450 (e.g. CYP17)

>  <Form> (1,163)
Free Base

>  <CAS> (1,163)
1004316-88-4

>  <URL> (1,163)
http://www.selleckchem.com/products/cobicistat-gs-9350.html

$$$$
Pergolide mesylate salt.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,164)
1164

>  <Formula> (1,164)
C20H30N2O3S2

>  <MolWeight> (1,164)
410.5938

>  <Cat> (1,164)
S4000

>  <Name> (1,164)
Pergolide mesylate

>  <Synonyms> (1,164)
N/A

>  <Target> (1,164)
Dopamine Receptor

>  <Form> (1,164)
Mesylate

>  <CAS> (1,164)
66104-23-2

>  <URL> (1,164)
http://www.selleckchem.com/products/Pergolide-mesylate.html

$$$$
PF-04708671.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,165)
1165

>  <Formula> (1,165)
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>  <MolWeight> (1,165)
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>  <Synonyms> (1,165)
PF-04708671

>  <Target> (1,165)
S6 Kinase

>  <Form> (1,165)
Free Base

>  <CAS> (1,165)
1255517-76-0

>  <URL> (1,165)
http://www.selleckchem.com/products/pf-4708671.html

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PF-04981517

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P450

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Free Base

>  <CAS> (1,166)
1390637-82-7

>  <URL> (1,166)
http://www.selleckchem.com/products/pf-4981517.html

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1167

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C15H24N4O4

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UK 383367

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UK-383367

>  <Target> (1,167)
Procollagen C Proteinase

>  <Form> (1,167)
Free Base

>  <CAS> (1,167)
348622-88-8

>  <URL> (1,167)
http://www.selleckchem.com/products/uk-383367.html

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>  <Mol_ID> (1,168)
1168

>  <Formula> (1,168)
C30H35ClN2O3

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Bazedoxifene HCl

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PF-05208749 HCl

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Estrogen/progestin receptor

>  <Form> (1,168)
Hydrochloride

>  <CAS> (1,168)
198480-56-7

>  <URL> (1,168)
http://www.selleckchem.com/products/bazedoxifene-hcl.html

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PF-06405761

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Epigenetic Reader Domain

>  <Form> (1,169)
Free Base

>  <CAS> (1,169)
1403764-72-6

>  <URL> (1,169)
http://www.selleckchem.com/products/pfl-1.html

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M  END
>  <Mol_ID> (1,170)
1170

>  <Formula> (1,170)
C16H12F3N3S

>  <MolWeight> (1,170)
335.3467896

>  <Cat> (1,170)
S1066

>  <Name> (1,170)
SL327

>  <Synonyms> (1,170)
N/A

>  <Target> (1,170)
MEK

>  <Form> (1,170)
Free Base

>  <CAS> (1,170)
305350-87-2

>  <URL> (1,170)
http://www.selleckchem.com/products/SL327.html

$$$$
acebutolol hydrochloride.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,171)
1171

>  <Formula> (1,171)
C18H29ClN2O4

>  <MolWeight> (1,171)
372.88686

>  <Cat> (1,171)
S4010

>  <Name> (1,171)
Acebutolol HCl

>  <Synonyms> (1,171)
N/A

>  <Target> (1,171)
Adrenergic Receptor

>  <Form> (1,171)
Hydrochloride

>  <CAS> (1,171)
34381-68-5

>  <URL> (1,171)
http://www.selleckchem.com/products/acebutolol-hcl.html

$$$$
Ampiroxicam.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,172)
1172

>  <Formula> (1,172)
C20H21N3O7S

>  <MolWeight> (1,172)
447.46164

>  <Cat> (1,172)
S4011

>  <Name> (1,172)
Ampiroxicam

>  <Synonyms> (1,172)
N/A

>  <Target> (1,172)
COX

>  <Form> (1,172)
Free Base

>  <CAS> (1,172)
99464-64-9

>  <URL> (1,172)
http://www.selleckchem.com/products/ampiroxicam.html

$$$$
Lithocholic acid.cdx
csChFnd80/03291913072D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,173)
1173

>  <Formula> (1,173)
C24H40O3

>  <MolWeight> (1,173)
376.5726

>  <Cat> (1,173)
S4003

>  <Name> (1,173)
Lithocholic acid

>  <Synonyms> (1,173)
N/A

>  <Target> (1,173)
FXR

>  <Form> (1,173)
Free Base

>  <CAS> (1,173)
434-13-9

>  <URL> (1,173)
http://www.selleckchem.com/products/lithocholic-acid.html

$$$$
Mirabegron.cdx
csChFnd80/03291913072D

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Mirabegron (YM178)

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N/A

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Adrenergic Receptor

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Free Base

>  <CAS> (1,174)
223673-61-8

>  <URL> (1,174)
http://www.selleckchem.com/products/mirabegron-ym178.html

$$$$
Allylthiourea.cdx
csChFnd80/03291913072D

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Allylthiourea

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N/A

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Others

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Free Base

>  <CAS> (1,175)
109-57-9

>  <URL> (1,175)
http://www.selleckchem.com/products/allylthiourea.html

$$$$
Hyoscyamine (L).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,176)
1176

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C17H23NO3

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289.36942

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S4014

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Hyoscyamine (Daturine)

>  <Synonyms> (1,176)
N/A

>  <Target> (1,176)
AChR

>  <Form> (1,176)
Free Base

>  <CAS> (1,176)
101-31-5

>  <URL> (1,176)
http://www.selleckchem.com/products/hyoscyamine-daturine.html

$$$$
Avanafil.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,177)
1177

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C23H26ClN7O3

>  <MolWeight> (1,177)
483.95064

>  <Cat> (1,177)
S4019

>  <Name> (1,177)
Avanafil

>  <Synonyms> (1,177)
N/A

>  <Target> (1,177)
PDE

>  <Form> (1,177)
Free Base

>  <CAS> (1,177)
330784-47-9

>  <URL> (1,177)
http://www.selleckchem.com/products/avanafil.html

$$$$
BENEMID (probenecid).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,178)
1178

>  <Formula> (1,178)
C13H19NO4S

>  <MolWeight> (1,178)
285.35926

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S4022

>  <Name> (1,178)
Probenecid (Benemid) 

>  <Synonyms> (1,178)
Probalan

>  <Target> (1,178)
TRPV

>  <Form> (1,178)
Free Base

>  <CAS> (1,178)
57-66-9

>  <URL> (1,178)
http://www.selleckchem.com/products/probenecid-benemid.html

$$$$
procaine hydrochloride.cdx
csChFnd80/03291913072D

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1179

>  <Formula> (1,179)
C13H21ClN2O2

>  <MolWeight> (1,179)
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>  <Name> (1,179)
Procaine (Novocaine) HCl

>  <Synonyms> (1,179)
N/A

>  <Target> (1,179)
Sodium Channel

>  <Form> (1,179)
HCl

>  <CAS> (1,179)
18756

>  <URL> (1,179)
http://www.selleckchem.com/products/procaine-novocaine-hcl.html

$$$$
sennoside A.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,180)
1180

>  <Formula> (1,180)
C42H38O20

>  <MolWeight> (1,180)
862.73912

>  <Cat> (1,180)
S4033

>  <Name> (1,180)
Sennoside A

>  <Synonyms> (1,180)
N/A

>  <Target> (1,180)
Others

>  <Form> (1,180)
Free Base

>  <CAS> (1,180)
81-27-6

>  <URL> (1,180)
http://www.selleckchem.com/products/sennoside-a.html

$$$$
sennoside B.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,181)
1181

>  <Formula> (1,181)
C42H38O20

>  <MolWeight> (1,181)
862.73912

>  <Cat> (1,181)
S4018

>  <Name> (1,181)
Sennoside B

>  <Synonyms> (1,181)
N/A

>  <Target> (1,181)
Others

>  <Form> (1,181)
Free Base

>  <CAS> (1,181)
128-57-4

>  <URL> (1,181)
http://www.selleckchem.com/products/sennoside-b.html

$$$$
Sodium picosulfate.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,182)
1182

>  <Formula> (1,182)
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>  <MolWeight> (1,182)
481.40726

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>  <Name> (1,182)
Sodium Picosulfate

>  <Synonyms> (1,182)
Sodium Picosulphate

>  <Target> (1,182)
Others

>  <Form> (1,182)
Sodium Salt

>  <CAS> (1,182)
10040-45-6

>  <URL> (1,182)
http://www.selleckchem.com/products/sodium-picosulfate.html

$$$$
Tolcapone.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,183)
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>  <Formula> (1,183)
C14H11NO5

>  <MolWeight> (1,183)
273.24084

>  <Cat> (1,183)
S4021

>  <Name> (1,183)
Tolcapone

>  <Synonyms> (1,183)
N/A

>  <Target> (1,183)
Transferase

>  <Form> (1,183)
Free Base

>  <CAS> (1,183)
134308-13-7

>  <URL> (1,183)
http://www.selleckchem.com/products/tolcapone.html

$$$$
JNK-IN-8.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,184)
1184

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C29H29N7O2

>  <MolWeight> (1,184)
507.58626

>  <Cat> (1,184)
S4901

>  <Name> (1,184)
JNK-IN-8

>  <Synonyms> (1,184)
N/A

>  <Target> (1,184)
Free Base

>  <Form> (1,184)
Free Base

>  <CAS> (1,184)
1410880-22-6

>  <URL> (1,184)
http://www.selleckchem.com/products/jnk-in-8.html

$$$$
methazolamide.cdx
csChFnd80/03291913072D

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1185

>  <Formula> (1,185)
C5H8N4O3S2

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236.27202

>  <Cat> (1,185)
S4039

>  <Name> (1,185)
Methazolamide

>  <Synonyms> (1,185)
N/A

>  <Target> (1,185)
Carbonic Anhydrase

>  <Form> (1,185)
Free Base

>  <CAS> (1,185)
554-57-4

>  <URL> (1,185)
http://www.selleckchem.com/products/methazolamide.html

$$$$
QNZ.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,186)
1186

>  <Formula> (1,186)
C22H20N4O

>  <MolWeight> (1,186)
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>  <Cat> (1,186)
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>  <Name> (1,186)
QNZ (EVP4593)

>  <Synonyms> (1,186)
N/A

>  <Target> (1,186)
NF-¦ÊB

>  <Form> (1,186)
Free Base

>  <CAS> (1,186)
545380-34-5

>  <URL> (1,186)
http://www.selleckchem.com/products/qnz-evp4593.html

$$$$
SC-514.cdx
csChFnd80/03291913072D

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I¦ÊB/IKK

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Free Base

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354812-17-2

>  <URL> (1,187)
http://www.selleckchem.com/products/sc-514.html

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SN-38.cdx
csChFnd80/03291913072D

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C22H20N2O5

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392.4046

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S4908

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SN-38

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N/A

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Topoisomerase

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Free Base

>  <CAS> (1,188)
86639-52-3

>  <URL> (1,188)
http://www.selleckchem.com/products/sn-38.html

$$$$
JZL184.cdx
csChFnd80/03291913072D

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1189

>  <Formula> (1,189)
C27H24N2O9

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>  <Cat> (1,189)
S4904

>  <Name> (1,189)
JZL184

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N/A

>  <Target> (1,189)
Lipase

>  <Form> (1,189)
Free Base

>  <CAS> (1,189)
1101854-58-3

>  <URL> (1,189)
http://www.selleckchem.com/products/jzl184.html

$$$$
Nabumetone.cdx
csChFnd80/03291913072D

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1190

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C15H16O2

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228.28634

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S4051

>  <Name> (1,190)
Nabumetone

>  <Synonyms> (1,190)
Arthaxan, Relafen

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COX

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Free Base

>  <CAS> (1,190)
42924-53-8

>  <URL> (1,190)
http://www.selleckchem.com/products/nabumetone.html

$$$$
sertraline hydrochloride.cdx
csChFnd80/03291913072D

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1191

>  <Formula> (1,191)
C17H18Cl3N

>  <MolWeight> (1,191)
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>  <Cat> (1,191)
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>  <Name> (1,191)
Sertraline HCl

>  <Synonyms> (1,191)
N/A

>  <Target> (1,191)
5-HT Receptor

>  <Form> (1,191)
HCl

>  <CAS> (1,191)
79559-97-0

>  <URL> (1,191)
http://www.selleckchem.com/products/sertraline-hcl.html

$$$$
methyclothiazide.cdx
csChFnd80/03291913072D

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    0.0000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
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  9 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,192)
1192

>  <Formula> (1,192)
C9H11Cl2N3O4S2

>  <MolWeight> (1,192)
360.23734

>  <Cat> (1,192)
S4057

>  <Name> (1,192)
Methyclothiazide

>  <Synonyms> (1,192)
N/A

>  <Target> (1,192)
Others

>  <Form> (1,192)
Free Base

>  <CAS> (1,192)
135-07-9

>  <URL> (1,192)
http://www.selleckchem.com/products/methyclothiazide.html

$$$$
retapamulin.cdx
csChFnd80/03291913072D

 39 43  0  0  0  0  0  0  0  0999 V2000
    1.2536    6.6719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.3669    5.6243    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2697    4.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5451    3.7472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1119    6.1245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3561    5.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7397    4.1470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1927    2.8223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4497    2.2060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7744    2.6590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3908    3.9160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9378    5.2407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6808    5.8570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8680    2.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1580    1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7843    1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6220    0.8916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4597    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5548    1.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6341    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3771    1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4599    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7208    3.5767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7876    4.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6015    6.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2278    7.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1485    8.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1024    6.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
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  1  9  1  1  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 17  1  0  0  0  0
 18 15  1  6  0  0  0
 19 25  1  6  0  0  0
 21 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  1  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  2  0  0  0  0
 20 34  1  6  0  0  0
 22 35  1  6  0  0  0
 24 36  1  6  0  0  0
 24 37  1  1  0  0  0
 37 38  2  0  0  0  0
 23 39  1  1  0  0  0
M  END
>  <Mol_ID> (1,193)
1193

>  <Formula> (1,193)
C30H47NO4S

>  <MolWeight> (1,193)
517.76348

>  <Cat> (1,193)
S4056

>  <Name> (1,193)
Retapamulin

>  <Synonyms> (1,193)
N/A

>  <Target> (1,193)
Antifection

>  <Form> (1,193)
Free Base

>  <CAS> (1,193)
224452-66-8

>  <URL> (1,193)
http://www.selleckchem.com/products/retapamulin.html

$$$$
ronidazole.cdx
csChFnd80/03291913072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4119    6.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    5.0934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481    4.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786    5.7959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481    6.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782    7.3245    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226    8.7170    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2854    4.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    2.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9038    0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,194)
1194

>  <Formula> (1,194)
C6H8N4O4

>  <MolWeight> (1,194)
200.15212

>  <Cat> (1,194)
S4062

>  <Name> (1,194)
Ronidazole

>  <Synonyms> (1,194)
N/A

>  <Target> (1,194)
Antifection

>  <Form> (1,194)
Free Base

>  <CAS> (1,194)
7681-76-7

>  <URL> (1,194)
http://www.selleckchem.com/products/ronidazole.html

$$$$
ropivacaine hydrochloride.cdx
csChFnd80/03291913072D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.8911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4272    6.2914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    6.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    8.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    9.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.7978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2663    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6329    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1561    7.1375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,195)
1195

>  <Formula> (1,195)
C17H27ClN2O

>  <MolWeight> (1,195)
310.86208

>  <Cat> (1,195)
S4058

>  <Name> (1,195)
Ropivacaine HCl

>  <Synonyms> (1,195)
N/A

>  <Target> (1,195)
Sodium Channel

>  <Form> (1,195)
HCl

>  <CAS> (1,195)
98717-15-8

>  <URL> (1,195)
http://www.selleckchem.com/products/ropivacaine-hcl.html

$$$$
Vitamin D3.cdx
csChFnd80/03291913072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    6.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    8.8205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.2090   14.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5601   13.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 12  1  0  0  0  0
 12 19  1  1  0  0  0
 11 20  1  6  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 22 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  2 29  1  6  0  0  0
M  END
>  <Mol_ID> (1,196)
1196

>  <Formula> (1,196)
C27H44O

>  <MolWeight> (1,196)
384.63766

>  <Cat> (1,196)
S4063

>  <Name> (1,196)
Vitamin D3 (Cholecalciferol)

>  <Synonyms> (1,196)
N/A

>  <Target> (1,196)
Vitamin

>  <Form> (1,196)
Free Base

>  <CAS> (1,196)
67-97-0

>  <URL> (1,196)
http://www.selleckchem.com/products/vitamin-d3-cholecalciferol.html

$$$$
Nafcillin sodium monohydrate.cdx
csChFnd80/03291913072D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    3.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    5.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2216    2.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2620    3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    5.5947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8901    6.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    5.5947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2901    6.9947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6216    5.1621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4445    6.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6216    7.4273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6570    6.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3813    5.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0542    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711    4.2119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    7.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1175    9.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4237    9.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8563   10.3814    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    1.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  5 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 12  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 18  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  1  0  0  0
 19 27  1  1  0  0  0
 18 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,197)
1197

>  <Formula> (1,197)
C21H23N2NaO6S

>  <MolWeight> (1,197)
454.47189

>  <Cat> (1,197)
S4042

>  <Name> (1,197)
Nafcillin Sodium

>  <Synonyms> (1,197)
N/A

>  <Target> (1,197)
Antifection

>  <Form> (1,197)
sodium Salt

>  <CAS> (1,197)
7177-50-6

>  <URL> (1,197)
http://www.selleckchem.com/products/nafcillin-sodium.html

$$$$
norethindrone.cdx
csChFnd80/03291913072D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.2768    2.8008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2768    4.1994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0626    2.0998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6110    2.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6110    4.6321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0626    4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    5.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    2.8008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0626    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4326    3.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4186    6.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8212    5.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8526    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2290    7.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    1.2467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0117    3.2037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    1.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    3.0814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  6  0  0  0
  5 12  1  1  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  6  0  0  0
  9 15  1  0  0  0  0
 11 16  3  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  1  0  0  0
 15 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,198)
1198

>  <Formula> (1,198)
C20H26O2

>  <MolWeight> (1,198)
298.41924

>  <Cat> (1,198)
S4040

>  <Name> (1,198)
Norethindrone (Norethisterone)

>  <Synonyms> (1,198)
N/A

>  <Target> (1,198)
Others

>  <Form> (1,198)
Free Base

>  <CAS> (1,198)
68-22-4

>  <URL> (1,198)
http://www.selleckchem.com/products/norethindrone-norethisterone.html

$$$$
olsalazine sodium.cdx
csChFnd80/03291913072D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.0951    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    3.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    2.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    2.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    2.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    0.0627    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.4854    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    4.9040    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7879    6.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8830    2.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.1056    4.9583    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,199)
1199

>  <Formula> (1,199)
C14H8N2Na2O6

>  <MolWeight> (1,199)
346.20266

>  <Cat> (1,199)
S4041

>  <Name> (1,199)
Olsalazine Sodium

>  <Synonyms> (1,199)
N/A

>  <Target> (1,199)
Antifection

>  <Form> (1,199)
Disodium Salt

>  <CAS> (1,199)
6054-98-4

>  <URL> (1,199)
http://www.selleckchem.com/products/olsalazine-sodium.html

$$$$
Tetrahydrozoline hydrochloride.cdx
csChFnd80/03291913072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.9656    4.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9656    3.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2971    2.6027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2971    4.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    2.2152    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5579    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5716    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9832    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    4.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    0.0165    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  4  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  6  1  0  0  0  0
  7 12  2  0  0  0  0
 13 14  2  0  0  0  0
 15  8  2  0  0  0  0
  8  7  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,200)
1200

>  <Formula> (1,200)
C13H17ClN2

>  <MolWeight> (1,200)
236.74048

>  <Cat> (1,200)
S4043

>  <Name> (1,200)
Tetrahydrozoline HCl

>  <Synonyms> (1,200)
N/A

>  <Target> (1,200)
Adrenergic Receptor

>  <Form> (1,200)
hydrochloride

>  <CAS> (1,200)
522-48-5

>  <URL> (1,200)
http://www.selleckchem.com/products/tetrahydrozoline-hcl.html

$$$$
Toltrazuril.cdx
csChFnd80/03291913072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    0.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2492    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  9  2  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  5 15  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 23 26  2  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 25 29  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,201)
1201

>  <Formula> (1,201)
C18H14F3N3O4S

>  <MolWeight> (1,201)
425.3816696

>  <Cat> (1,201)
S4044

>  <Name> (1,201)
Toltrazuril

>  <Synonyms> (1,201)
N/A

>  <Target> (1,201)
Antifection

>  <Form> (1,201)
Free Base

>  <CAS> (1,201)
69004-03-1

>  <URL> (1,201)
http://www.selleckchem.com/products/toltrazuril.html

$$$$
Dibucaine HCL.cdx
csChFnd80/03291913072D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.4324    5.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    4.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    4.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572    5.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6335    7.3969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3136    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
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 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
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 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,202)
1202

>  <Formula> (1,202)
C20H30ClN3O2

>  <MolWeight> (1,202)
379.9241

>  <Cat> (1,202)
S4038

>  <Name> (1,202)
Dibucaine (Cinchocaine) HCl

>  <Synonyms> (1,202)
N/A

>  <Target> (1,202)
Sodium Channel

>  <Form> (1,202)
hydrochloride

>  <CAS> (1,202)
22616

>  <URL> (1,202)
http://www.selleckchem.com/products/dibucaine-cinchocaine-hcl.html

$$$$
Diphemanil methylsulfate.cdx
csChFnd80/03291913072D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.3913    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  2  6  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
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 13 18  2  0  0  0  0
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 15 19  1  0  0  0  0
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 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
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 23 27  1  0  0  0  0
M  CFW   0 B_NG_STER 2
M  END
>  <Mol_ID> (1,203)
1203

>  <Formula> (1,203)
C21H27NO4S

>  <MolWeight> (1,203)
389.50838

>  <Cat> (1,203)
S4034

>  <Name> (1,203)
Diphemanil Methylsulfate

>  <Synonyms> (1,203)
N/A

>  <Target> (1,203)
AChR

>  <Form> (1,203)
Methylsulfate

>  <CAS> (1,203)
62-97-5

>  <URL> (1,203)
http://www.selleckchem.com/products/diphemanil-methylsulfate.html

$$$$
Doxapram HCl.cdx
csChFnd80/03291913072D

 30 31  0  0  0  0  0  0  0  0999 V2000
    8.2658    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    2.8126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    4.4960    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1963    3.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    5.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3132    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    7.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8693    6.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4439    8.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  1  2  0  0  0  0
  4  2  1  0  0  0  0
  8  2  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  1  0  0  0  0
 13  3  1  0  0  0  0
 10  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6 12  1  0  0  0  0
 14  6  1  0  0  0  0
 15  6  1  0  0  0  0
 18  8  2  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 21  9  1  0  0  0  0
 12 10  1  0  0  0  0
 11 17  1  0  0  0  0
 16 11  1  0  0  0  0
 22 13  1  0  0  0  0
 17 14  1  0  0  0  0
 16 15  1  0  0  0  0
 26 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  2  0  0  0  0
 28 23  1  0  0  0  0
 27 24  2  0  0  0  0
 27 25  1  0  0  0  0
 28 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,204)
1204

>  <Formula> (1,204)
C24H33ClN2O3

>  <MolWeight> (1,204)
432.98342

>  <Cat> (1,204)
S4037

>  <Name> (1,204)
Doxapram HCl

>  <Synonyms> (1,204)
N/A

>  <Target> (1,204)
Potassium Channel

>  <Form> (1,204)
HCl

>  <CAS> (1,204)
7081-53-0

>  <URL> (1,204)
http://www.selleckchem.com/products/doxapram-hcl.html

$$$$
Vitamin D2.cdx
csChFnd80/03291913072D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8446    8.4123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8446    7.0170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1726    8.8446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6352    9.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    6.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9949    7.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6047   10.1763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4268    8.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4262    7.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1 30  1  1  0  0  0
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  2  6  1  0  0  0  0
  2 29  1  6  0  0  0
  3  7  1  1  0  0  0
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 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
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 22 27  1  0  0  0  0
 24 28  1  6  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,205)
1205

>  <Formula> (1,205)
C28H44O

>  <MolWeight> (1,205)
396.64836

>  <Cat> (1,205)
S4035

>  <Name> (1,205)
Vitamin D2 (Ergocalciferol)

>  <Synonyms> (1,205)
N/A

>  <Target> (1,205)
DNA/RNA Synthesis

>  <Form> (1,205)
Free Base

>  <CAS> (1,205)
50-14-6

>  <URL> (1,205)
http://www.selleckchem.com/products/vitamin-d2-ergocalciferol.html

$$$$
Desvenlafaxine succinate.cdx
csChFnd80/03291913072D

 27 27  0  0  0  0  0  0  0  0999 V2000
    6.5655    8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796    7.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5989    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    1.3992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    3.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2341    2.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0224    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 20 26  1  0  0  0  0
 20 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,206)
1206

>  <Formula> (1,206)
C20H31NO6

>  <MolWeight> (1,206)
381.46324

>  <Cat> (1,206)
S4112

>  <Name> (1,206)
Desvenlafaxine Succinate

>  <Synonyms> (1,206)
N/A

>  <Target> (1,206)
5-HT Receptor

>  <Form> (1,206)
Succinate

>  <CAS> (1,206)
386750-22-7

>  <URL> (1,206)
http://www.selleckchem.com/products/desvenlafaxine-succinate.html

$$$$
Dicloxacillin sodium.cdx
csChFnd80/03291913072D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.4364    5.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    5.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    7.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    7.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998    7.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    5.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    5.1287    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    3.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167    2.4571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501    1.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1485    1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845    2.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9159    2.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9562    1.9627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2070    4.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    2.4644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5465    1.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1307    3.1657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8345    3.7478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0578    4.2203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3555    5.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9940    5.1404    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0407    0.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6334    6.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    6.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4509    4.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279    2.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2670    5.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6602    5.0816    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    7.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 16  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 24  1  1  0  0  0
 19 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 22 28  1  6  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,207)
1207

>  <Formula> (1,207)
C19H18Cl2N3NaO6S

>  <MolWeight> (1,207)
510.32349

>  <Cat> (1,207)
S4111

>  <Name> (1,207)
Dicloxacillin Sodium

>  <Synonyms> (1,207)
Diclocil

>  <Target> (1,207)
Antifection

>  <Form> (1,207)
Sodium Salt

>  <CAS> (1,207)
13412-64-1

>  <URL> (1,207)
http://www.selleckchem.com/products/dicloxacillin-sodium.html

$$$$
Estradiol benzoate.cdx
csChFnd80/03291913072D

 31 35  0  0  0  0  0  0  0  0999 V2000
    6.0513    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4750    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644    4.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8999    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011    4.1924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6893    4.8934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1141    4.8913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1153    6.2913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9035    6.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6904    6.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4452    4.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2691    5.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4472    6.7228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8795    8.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2629    7.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011    5.5924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1141    3.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6893    3.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    2.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
 11 21  1  6  0  0  0
 10 22  1  6  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,208)
1208

>  <Formula> (1,208)
C25H28O3

>  <MolWeight> (1,208)
376.48802

>  <Cat> (1,208)
S4110

>  <Name> (1,208)
Estradiol Benzoate

>  <Synonyms> (1,208)
N/A

>  <Target> (1,208)
Estrogen/progestogen Receptor

>  <Form> (1,208)
Free Base

>  <CAS> (1,208)
50-50-0

>  <URL> (1,208)
http://www.selleckchem.com/products/estradiol-benzoate.html

$$$$
Aminosalicylate sodium.cdx
csChFnd80/03291913072D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.2103    2.0976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4227    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6955    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,209)
1209

>  <Formula> (1,209)
C7H6NNaO3

>  <MolWeight> (1,209)
175.11721

>  <Cat> (1,209)
S4073

>  <Name> (1,209)
Sodium 4-Aminosalicylate

>  <Synonyms> (1,209)
N/A

>  <Target> (1,209)
NF-¦ÊB

>  <Form> (1,209)
Sodium Salt

>  <CAS> (1,209)
133-10-8

>  <URL> (1,209)
http://www.selleckchem.com/products/aminosalicylate-sodium.html

$$$$

csChFnd80/03291913072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.7018    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5506    3.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8506    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7355    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    6.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    5.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    7.9305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    9.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    8.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,210)
1210

>  <Formula> (1,210)
C16H14N2O3S

>  <MolWeight> (1,210)
314.35896

>  <Cat> (1,210)
S4049

>  <Name> (1,210)
Valdecoxib

>  <Synonyms> (1,210)
SC-65872, YM-974

>  <Target> (1,210)
COX

>  <Form> (1,210)
Free Base

>  <CAS> (1,210)
181695-72-7

>  <URL> (1,210)
http://www.selleckchem.com/products/valdecoxib.html

$$$$
Bisacodyl.cdx
csChFnd80/03291913072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    6.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    6.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  8 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,211)
1211

>  <Formula> (1,211)
C22H19NO4

>  <MolWeight> (1,211)
361.39056

>  <Cat> (1,211)
S4047

>  <Name> (1,211)
Bisacodyl

>  <Synonyms> (1,211)
N/A

>  <Target> (1,211)
Others

>  <Form> (1,211)
Free Base

>  <CAS> (1,211)
30652-11-0

>  <URL> (1,211)
http://www.selleckchem.com/products/bisacodyl.html

$$$$
Carbimazole.cdx
csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.5661    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    2.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7026    1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475    2.5805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402    3.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0398    2.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9935    0.1676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    4.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  4  6  1  0  0  0  0
  3  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,212)
1212

>  <Formula> (1,212)
C7H10N2O2S

>  <MolWeight> (1,212)
186.2315

>  <Cat> (1,212)
S4048

>  <Name> (1,212)
Carbimazole

>  <Synonyms> (1,212)
N/A

>  <Target> (1,212)
Others

>  <Form> (1,212)
Free Base

>  <CAS> (1,212)
22232-54-8

>  <URL> (1,212)
http://www.selleckchem.com/products/carbimazole.html

$$$$
Decamethonium bromide.cdx
csChFnd80/03291913072D

 20 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.0725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.7725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7617    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6493    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4491    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    2.9164    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   14.4259    0.2090    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,213)
1213

>  <Formula> (1,213)
C16H38Br2N2

>  <MolWeight> (1,213)
418.29432

>  <Cat> (1,213)
S4072

>  <Name> (1,213)
Decamethonium Bromide

>  <Synonyms> (1,213)
Syncurine

>  <Target> (1,213)
AChR

>  <Form> (1,213)
Bromide

>  <CAS> (1,213)
541-22-0

>  <URL> (1,213)
http://www.selleckchem.com/products/decamethonium-bromide.html

$$$$
Estradiol cypionate.cdx
csChFnd80/03291913072D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2060    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8433    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2682    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2682    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0558    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4226    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0341    5.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2686    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3831    6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7442    7.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3696    5.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172    5.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0783    7.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3853    7.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3121    8.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9598    9.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1973    8.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
  2 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,214)
1214

>  <Formula> (1,214)
C26H36O3

>  <MolWeight> (1,214)
396.56224

>  <Cat> (1,214)
S4046

>  <Name> (1,214)
Estradiol Cypionate

>  <Synonyms> (1,214)
N/A

>  <Target> (1,214)
Estrogen/progestogen Receptor

>  <Form> (1,214)
Free Base

>  <CAS> (1,214)
313-06-4

>  <URL> (1,214)
http://www.selleckchem.com/products/estradiol-cypionate.html

$$$$
Griseofulvin.cdx
csChFnd80/03291913072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1485    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    1.5827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0957    1.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7957    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1485    5.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4534    5.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5222    6.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9981    0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1909    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
  9 20  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  1  0  0  0
 12 24  2  0  0  0  0
  8  9  1  1  0  0  0
  8  7  1  6  0  0  0
M  END
>  <Mol_ID> (1,215)
1215

>  <Formula> (1,215)
C17H17ClO6

>  <MolWeight> (1,215)
352.76628

>  <Cat> (1,215)
S4071

>  <Name> (1,215)
Griseofulvin

>  <Synonyms> (1,215)
N/A

>  <Target> (1,215)
Microtubule Associated

>  <Form> (1,215)
Free Base

>  <CAS> (1,215)
126-07-8

>  <URL> (1,215)
http://www.selleckchem.com/products/griseofulvin.html

$$$$
Guanidine HCl.cdx
csChFnd80/03291913072D

  5  3  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677    1.6976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
M  END
>  <Mol_ID> (1,216)
1216

>  <Formula> (1,216)
CH6ClN3

>  <MolWeight> (1,216)
95.53144

>  <Cat> (1,216)
S4070

>  <Name> (1,216)
Guanidine (Aminoformamidine) HCl

>  <Synonyms> (1,216)
N/A

>  <Target> (1,216)
Others

>  <Form> (1,216)
Hydrochloride

>  <CAS> (1,216)
18264

>  <URL> (1,216)
http://www.selleckchem.com/products/guanidine-aminoformamidine-hcl.html

$$$$
Mefenamic acid.cdx
csChFnd80/03291913072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
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 12 18  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,217)
1217

>  <Formula> (1,217)
C15H15NO2

>  <MolWeight> (1,217)
241.2851

>  <Cat> (1,217)
S4078

>  <Name> (1,217)
Mefenamic Acid

>  <Synonyms> (1,217)
N/A

>  <Target> (1,217)
COX

>  <Form> (1,217)
Free Base

>  <CAS> (1,217)
61-68-7

>  <URL> (1,217)
http://www.selleckchem.com/products/mefenamic-acid.html

$$$$
Mequinol.cdx
csChFnd80/03291913072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,218)
1218

>  <Formula> (1,218)
C7H8O2

>  <MolWeight> (1,218)
124.13722

>  <Cat> (1,218)
S4077

>  <Name> (1,218)
Mequinol

>  <Synonyms> (1,218)
N/A

>  <Target> (1,218)
Others

>  <Form> (1,218)
Free Base

>  <CAS> (1,218)
150-76-5

>  <URL> (1,218)
http://www.selleckchem.com/products/mequinol.html

$$$$
Sodium nitrite.cdx
csChFnd80/03291913072D

  4  2  0  0  0  0  0  0  0  0999 V2000
    2.2103    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4227    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5979    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
M  END
>  <Mol_ID> (1,219)
1219

>  <Formula> (1,219)
NNaO2

>  <MolWeight> (1,219)
68.99527

>  <Cat> (1,219)
S4074

>  <Name> (1,219)
Sodium Nitrite

>  <Synonyms> (1,219)
N/A

>  <Target> (1,219)
Others

>  <Form> (1,219)
Sodium Salt

>  <CAS> (1,219)
7632-00-0

>  <URL> (1,219)
http://www.selleckchem.com/products/sodium-nitrite.html

$$$$
Pirarubicin.cdx
csChFnd80/03291913072D

 47 52  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3284   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3284    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  1  0  0  0
  1  8  1  6  0  0  0
  3  9  1  6  0  0  0
  2 10  1  6  0  0  0
 10 11  1  0  0  0  0
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 16 11  1  0  0  0  0
  7 17  1  0  0  0  0
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 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 26 19  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
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 34 29  1  0  0  0  0
 21 35  1  0  0  0  0
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 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 21 39  1  1  0  0  0
 17 40  1  6  0  0  0
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 23 42  1  0  0  0  0
 30 43  2  0  0  0  0
 27 44  2  0  0  0  0
 31 45  1  0  0  0  0
 45 46  1  0  0  0  0
 11 47  1  1  0  0  0
M  END
>  <Mol_ID> (1,220)
1220

>  <Formula> (1,220)
C32H37NO12

>  <MolWeight> (1,220)
627.63568

>  <Cat> (1,220)
S1393

>  <Name> (1,220)
Pirarubicin

>  <Synonyms> (1,220)
N/A

>  <Target> (1,220)
Topoisomerase

>  <Form> (1,220)
Free Base

>  <CAS> (1,220)
72496-41-4

>  <URL> (1,220)
http://www.selleckchem.com/products/Pirarubicin.html

$$$$
valganciclovir hydrochloride.cdx
csChFnd80/03291913072D

 26 26  0  0  0  0  0  0  0  0999 V2000
   11.7965    0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5841    0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0090    0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7965    2.3905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5841    3.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0090    3.0905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3717    2.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5841    4.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1592    3.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1592    4.4905    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    2.3062    5.6615    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
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 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,221)
1221

>  <Formula> (1,221)
C14H25ClN6O5

>  <MolWeight> (1,221)
392.8385

>  <Cat> (1,221)
S4050

>  <Name> (1,221)
Valganciclovir Hydrochloride

>  <Synonyms> (1,221)
N/A

>  <Target> (1,221)
Antifection

>  <Form> (1,221)
Hydrochloride

>  <CAS> (1,221)
175865-59-5

>  <URL> (1,221)
http://www.selleckchem.com/products/valganciclovir-hcl.html

$$$$
Escitalopram oxalate.cdx
csChFnd80/03291913072D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.9597    5.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  3  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,222)
1222

>  <Formula> (1,222)
C22H23FN2O5

>  <MolWeight> (1,222)
414.4268232

>  <Cat> (1,222)
S4064

>  <Name> (1,222)
Escitalopram Oxalate

>  <Synonyms> (1,222)
S-(+)-Citalopram Oxalate

>  <Target> (1,222)
5-HT Receptor

>  <Form> (1,222)
Oxalate

>  <CAS> (1,222)
219861-08-2

>  <URL> (1,222)
http://www.selleckchem.com/products/escitalopram-oxalate.html

$$$$
Guanabenz acetate.cdx
csChFnd80/03291913072D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    6.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.7805    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    5.6780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6458    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,223)
1223

>  <Formula> (1,223)
C10H12Cl2N4O2

>  <MolWeight> (1,223)
291.13388

>  <Cat> (1,223)
S4065

>  <Name> (1,223)
Guanabenz (WY-8678) Acetate

>  <Synonyms> (1,223)
N/A

>  <Target> (1,223)
Adrenergic Receptor

>  <Form> (1,223)
Acetate

>  <CAS> (1,223)
23256-50-0

>  <URL> (1,223)
http://www.selleckchem.com/products/guanabenz-wy-8678-acetate.html

$$$$
tinidazole.cdx
csChFnd80/03291913072D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    2.4680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    3.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7687    4.9361    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1381    5.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    5.9260    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7687    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619    2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    3.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    3.6805    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    5.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8743    5.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619    3.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  5  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,224)
1224

>  <Formula> (1,224)
C8H13N3O4S

>  <MolWeight> (1,224)
247.27152

>  <Cat> (1,224)
S4068

>  <Name> (1,224)
Tinidazole

>  <Synonyms> (1,224)
N/A

>  <Target> (1,224)
Antifection

>  <Form> (1,224)
Free Base

>  <CAS> (1,224)
19387-91-8

>  <URL> (1,224)
http://www.selleckchem.com/products/tinidazole.html

$$$$
Ticagrelor.cdx
csChFnd80/03291913072D

 36 40  0  0  0  0  0  0  0  0999 V2000
    9.4255    7.7525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7865    6.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0283    7.8423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5741    5.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3193    8.8300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5112    6.5413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    4.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0400    5.7458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8854    3.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2569    4.2119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8501    4.2119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9582   10.2108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5603    5.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0400    4.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7164    8.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4478    3.5243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1707   10.9108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6324    3.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2335   10.0413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6324    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3083    3.6967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6719   10.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2457   12.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5900   10.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4006    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9222    8.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3083    2.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5799    9.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9322    9.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0958    1.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0958    0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  1  0  0  0
  4  2  2  0  0  0  0
  8  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  6  4  1  0  0  0  0
 12  5  1  0  0  0  0
 15  5  1  0  0  0  0
 16  7  1  0  0  0  0
  9  7  2  0  0  0  0
 14  8  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  1  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 11 18  1  6  0  0  0
 13 11  1  0  0  0  0
 17 12  1  0  0  0  0
 12 26  1  6  0  0  0
 24 14  1  0  0  0  0
 19 15  1  0  0  0  0
 17 27  1  6  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 23 18  1  0  0  0  0
 19 29  1  1  0  0  0
 21 20  1  0  0  0  0
 28 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 25  1  0  0  0  0
 30 22  1  0  0  0  0
 25 23  2  0  0  0  0
 32 24  1  0  0  0  0
 33 29  1  0  0  0  0
 31 34  1  0  0  0  0
 35 32  1  0  0  0  0
 34 33  1  0  0  0  0
 36 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,225)
1225

>  <Formula> (1,225)
C23H28F2N6O4S

>  <MolWeight> (1,225)
522.5680264

>  <Cat> (1,225)
S4079

>  <Name> (1,225)
Ticagrelor

>  <Synonyms> (1,225)
AZD6140

>  <Target> (1,225)
P2 Receptor

>  <Form> (1,225)
Free Base

>  <CAS> (1,225)
274693-27-5

>  <URL> (1,225)
http://www.selleckchem.com/products/ticagrelor.html

$$$$
DYRENIUM (triamterene).cdx
csChFnd80/03291913072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  0  0  0  0
  5 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,226)
1226

>  <Formula> (1,226)
C12H11N7

>  <MolWeight> (1,226)
253.26264

>  <Cat> (1,226)
S4080

>  <Name> (1,226)
Triamterene

>  <Synonyms> (1,226)
N/A

>  <Target> (1,226)
Sodium Channel

>  <Form> (1,226)
Free Base

>  <CAS> (1,226)
396-01-0

>  <URL> (1,226)
http://www.selleckchem.com/products/triamterene.html

$$$$
Ethambutol Hydrochloride.cdx
csChFnd80/03291913072D

 16 13  0  0  0  0  0  0  0  0999 V2000
    2.4461    2.7512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6800    2.0405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    2.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    4.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964    2.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470    4.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1259    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424    2.7685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589    2.0754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7710    2.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589    0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9875    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7536    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469    5.7963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    5.7963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,227)
1227

>  <Formula> (1,227)
C10H26Cl2N2O2

>  <MolWeight> (1,227)
277.23164

>  <Cat> (1,227)
S4004

>  <Name> (1,227)
Ethambutol HCl

>  <Synonyms> (1,227)
N/A

>  <Target> (1,227)
Antifection

>  <Form> (1,227)
Dihydrochloride

>  <CAS> (1,227)
1070-11-7

>  <URL> (1,227)
http://www.selleckchem.com/products/ethambutol-hcl.html

$$$$
Homatropine bromide.cdx
csChFnd80/03291913072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.7119    3.0029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3224    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    2.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231    2.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    4.7635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2961    3.4147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1326    3.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941    6.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    4.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477    2.3004    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1326    4.3959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    7.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5537    2.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477    0.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5607    4.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9868    2.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2961    2.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  6  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,228)
1228

>  <Formula> (1,228)
C16H22BrNO3

>  <MolWeight> (1,228)
356.25478

>  <Cat> (1,228)
S4025

>  <Name> (1,228)
Homatropine Bromide

>  <Synonyms> (1,228)
N/A

>  <Target> (1,228)
AChR

>  <Form> (1,228)
quaternary-N bromide salt

>  <CAS> (1,228)
51-56-9

>  <URL> (1,228)
http://www.selleckchem.com/products/homatropine-bromide.html

$$$$
Hydroxyzine dihydrochloride.cdx
csChFnd80/03291913072D

 28 28  0  0  0  0  0  0  0  0999 V2000
    8.9060    4.2083    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1182    4.9082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6944    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9060    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3211    4.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1114    6.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6940    6.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1181    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5217    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3349    7.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4862    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1123    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6792    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5412    6.3023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2591    6.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9044    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7534    7.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469    7.0015    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.9688    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1795    6.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3925    6.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6044    6.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8168    6.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7545   21.3583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   21.3583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,229)
1229

>  <Formula> (1,229)
C21H29Cl3N2O2

>  <MolWeight> (1,229)
447.82616

>  <Cat> (1,229)
S4026

>  <Name> (1,229)
Hydroxyzine 2HCl

>  <Synonyms> (1,229)
N/A

>  <Target> (1,229)
Histamine Receptor

>  <Form> (1,229)
dihydrochloride

>  <CAS> (1,229)
2192-20-3

>  <URL> (1,229)
http://www.selleckchem.com/products/hydroxyzine-2hcl.html

$$$$
Aclidinium bromide.cdx
csChFnd80/03291913072D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.7630    6.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    5.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333    5.3308    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.5288    7.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371    7.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955    6.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968    5.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9553    7.1477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    7.1477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    3.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1238    5.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783    8.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025    8.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3907    8.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333    6.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2198    4.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412    9.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    9.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    5.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5954    5.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1087    7.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    4.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4930    2.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8416    1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4601    1.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8745    2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6526    2.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4272    0.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0641    2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6346    1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7844    7.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6024    3.3555    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
 21  1  1  0  0  0  0
  6  2  1  0  0  0  0
 11  2  2  0  0  0  0
  3 10  1  0  0  0  0
 24  3  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  8  4  1  0  0  0  0
 13  4  2  0  0  0  0
  9  5  1  0  0  0  0
 14  5  2  0  0  0  0
  7  6  1  6  0  0  0
 10  7  1  0  0  0  0
 12  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 22 12  1  0  0  0  0
 23 12  1  0  0  0  0
 12 34  1  6  0  0  0
 20 13  1  0  0  0  0
 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
 19 16  2  0  0  0  0
 17 23  1  0  0  0  0
 18 22  1  0  0  0  0
 25 24  1  0  0  0  0
 28 25  1  0  0  0  0
 26 27  1  0  0  0  0
 29 26  1  0  0  0  0
 30 26  2  0  0  0  0
 27 28  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 33 32  2  0  0  0  0
M  END
>  <Mol_ID> (1,230)
1230

>  <Formula> (1,230)
C26H30BrNO4S2

>  <MolWeight> (1,230)
564.5547

>  <Cat> (1,230)
S4031

>  <Name> (1,230)
Aclidinium Bromide

>  <Synonyms> (1,230)
N/A

>  <Target> (1,230)
AChR

>  <Form> (1,230)
quaternary-N bromide salt

>  <CAS> (1,230)
320345-99-1

>  <URL> (1,230)
http://www.selleckchem.com/products/aclidinium-bromide.html

$$$$
Deoxyarbutin.cdx
csChFnd80/03291913072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,231)
1231

>  <Formula> (1,231)
C11H14O3

>  <MolWeight> (1,231)
194.22706

>  <Cat> (1,231)
S4132

>  <Name> (1,231)
Deoxyarbutin

>  <Synonyms> (1,231)
D-arbutin

>  <Target> (1,231)
Tyrosinase

>  <Form> (1,231)
Free Base

>  <CAS> (1,231)
53936-56-4

>  <URL> (1,231)
https://www.selleckchem.com/products/deoxyarbutin.html

$$$$
Levodropropizine.cdx
csChFnd80/03291913072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 15  1  1  0  0  0
M  END
>  <Mol_ID> (1,232)
1232

>  <Formula> (1,232)
C13H20N2O2

>  <MolWeight> (1,232)
236.3101

>  <Cat> (1,232)
S4131

>  <Name> (1,232)
Levodropropizine

>  <Synonyms> (1,232)
N/A

>  <Target> (1,232)
Histamine Receptor

>  <Form> (1,232)
Free Base

>  <CAS> (1,232)
99291-25-5

>  <URL> (1,232)
https://www.selleckchem.com/products/levodropropizine.html

$$$$
sodium phenylbutyrate.cdx
csChFnd80/03291913072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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  1 12  1  0  0  0  0
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M  END
>  <Mol_ID> (1,233)
1233

>  <Formula> (1,233)
C10H11NaO2

>  <MolWeight> (1,233)
186.18291

>  <Cat> (1,233)
S4125

>  <Name> (1,233)
Sodium Phenylbutyrate

>  <Synonyms> (1,233)
N/A

>  <Target> (1,233)
HDAC

>  <Form> (1,233)
Sodium Salt

>  <CAS> (1,233)
1716-12-7

>  <URL> (1,233)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

$$$$
Sulconazle Nitrate.cdx
csChFnd80/03291913072D

 28 29  0  0  0  0  0  0  0  0999 V2000
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   12.1244    2.7297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
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  9 15  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 16 17  1  0  0  0  0
 21 24  1  0  0  0  0
  7 16  1  0  0  0  0
  5  6  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,234)
1234

>  <Formula> (1,234)
C18H16Cl3N3O3S

>  <MolWeight> (1,234)
460.76194

>  <Cat> (1,234)
S4120

>  <Name> (1,234)
Sulconazole Nitrate

>  <Synonyms> (1,234)
N/A

>  <Target> (1,234)
Antifection

>  <Form> (1,234)
Nitrate

>  <CAS> (1,234)
82382-23-8

>  <URL> (1,234)
https://www.selleckchem.com/products/sulconazole-nitrate.html

$$$$
Tilmicosin.cdx
csChFnd80/03291913072D

 61 64  0  0  0  0  0  0  0  0999 V2000
    7.6764    4.9545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 50 49  1  1  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
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 51 54  1  6  0  0  0
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 53 56  1  0  0  0  0
 53 57  1  6  0  0  0
 54 58  1  0  0  0  0
 55 59  1  1  0  0  0
 55 56  1  0  0  0  0
 56 60  1  6  0  0  0
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M  END
>  <Mol_ID> (1,235)
1235

>  <Formula> (1,235)
C46H80N2O13

>  <MolWeight> (1,235)
869.133

>  <Cat> (1,235)
S4122

>  <Name> (1,235)
Tilmicosin

>  <Synonyms> (1,235)
N/A

>  <Target> (1,235)
Antifection

>  <Form> (1,235)
Free Base

>  <CAS> (1,235)
108050-54-0

>  <URL> (1,235)
https://www.selleckchem.com/products/tilmicosin.html

$$$$
Timolol Maleate.cdx
csChFnd80/03291913072D

 29 29  0  0  0  0  0  0  0  0999 V2000
    2.7927    2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,236)
1236

>  <Formula> (1,236)
C17H28N4O7S

>  <MolWeight> (1,236)
432.49182

>  <Cat> (1,236)
S4123

>  <Name> (1,236)
Timolol Maleate

>  <Synonyms> (1,236)
N/A

>  <Target> (1,236)
Adrenergic Receptor

>  <Form> (1,236)
Maleate

>  <CAS> (1,236)
26921-17-5

>  <URL> (1,236)
https://www.selleckchem.com/products/timolol-maleate.html

$$$$
Tolazoline HCl.cdx
csChFnd80/03291913072D

 13 13  0  0  0  0  0  0  0  0999 V2000
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    4.9361    4.1397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0368    3.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3008    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,237)
1237

>  <Formula> (1,237)
C10H13ClN2

>  <MolWeight> (1,237)
196.67662

>  <Cat> (1,237)
S4124

>  <Name> (1,237)
Tolazoline HCl

>  <Synonyms> (1,237)
N/A

>  <Target> (1,237)
Adrenergic Receptor

>  <Form> (1,237)
Hydrochloride

>  <CAS> (1,237)
59-97-2

>  <URL> (1,237)
https://www.selleckchem.com/products/tolazoline-hcl.html

$$$$
Troxipide.cdx
csChFnd80/03291913072D

 21 22  0  0  0  0  0  0  0  0999 V2000
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  6  9  1  0  0  0  0
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 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,238)
1238

>  <Formula> (1,238)
C15H22N2O4

>  <MolWeight> (1,238)
294.34618

>  <Cat> (1,238)
S4128

>  <Name> (1,238)
Troxipide

>  <Synonyms> (1,238)
N/A

>  <Target> (1,238)
Others

>  <Form> (1,238)
Free Base

>  <CAS> (1,238)
30751-05-4

>  <URL> (1,238)
https://www.selleckchem.com/products/troxipide.html

$$$$
Ampicillin trihydrate.cdx
csChFnd80/03291913072D

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5469    4.8431    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0239    6.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2326    3.5908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8014    5.0677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6556    0.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
  7 15  1  6  0  0  0
 11  9  1  1  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 14 22  1  6  0  0  0
 17 23  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,239)
1239

>  <Formula> (1,239)
C16H25N3O7S

>  <MolWeight> (1,239)
403.4506

>  <Cat> (1,239)
S4148

>  <Name> (1,239)
Ampicillin Trihydrate

>  <Synonyms> (1,239)
N/A

>  <Target> (1,239)
Antifection

>  <Form> (1,239)
Free Base

>  <CAS> (1,239)
7177-48-2 

>  <URL> (1,239)
http://www.selleckchem.com/products/ampicillin-trihydrate.html

$$$$
Cyclizine 2HCl.cdx
csChFnd80/03291913072D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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 19 20  2  0  0  0  0
 20 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,240)
1240

>  <Formula> (1,240)
C18H24Cl2N2

>  <MolWeight> (1,240)
339.30256

>  <Cat> (1,240)
S4139

>  <Name> (1,240)
Cyclizine 2HCl

>  <Synonyms> (1,240)
N/A

>  <Target> (1,240)
Histamine Receptor

>  <Form> (1,240)
Hydrochloride

>  <CAS> (1,240)
5897-18-7

>  <URL> (1,240)
http://www.selleckchem.com/products/cyclizine-2hcl.html

$$$$
Dinitolmide.cdx
csChFnd80/03291913072D

 16 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,241)
1241

>  <Formula> (1,241)
C8H7N3O5

>  <MolWeight> (1,241)
225.15828

>  <Cat> (1,241)
S4141

>  <Name> (1,241)
Dinitolmide (Zoalene)

>  <Synonyms> (1,241)
N/A

>  <Target> (1,241)
Antifection

>  <Form> (1,241)
Free Base

>  <CAS> (1,241)
148-01-6

>  <URL> (1,241)
http://www.selleckchem.com/products/dinitolmide-zoalene.html

$$$$
1-Hexadecanol.cdx
csChFnd80/03291913072D

 17 16  0  0  0  0  0  0  0  0999 V2000
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,242)
1242

>  <Formula> (1,242)
C16H34O

>  <MolWeight> (1,242)
242.44056

>  <Cat> (1,242)
S4173

>  <Name> (1,242)
1-Hexadecanol

>  <Target> (1,242)
Others

>  <Form> (1,242)
Free Base

>  <CAS> (1,242)
36653-82-4

>  <URL> (1,242)
http://www.selleckchem.com/products/1-hexadecanol.html

$$$$
Amfenac Sodium£¨monohydrate£©.cdx
csChFnd80/03291913072D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  5 10  2  0  0  0  0
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  7 13  1  0  0  0  0
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 10 14  1  0  0  0  0
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 13 16  1  0  0  0  0
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 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,243)
1243

>  <Formula> (1,243)
C15H14NNaO4

>  <MolWeight> (1,243)
295.26573

>  <Cat> (1,243)
S4149

>  <Name> (1,243)
Amfenac Sodium (monohydrate)

>  <Synonyms> (1,243)
N/A

>  <Target> (1,243)
COX

>  <Form> (1,243)
Free Base

>  <CAS> (1,243)
61618-27-7

>  <URL> (1,243)
http://www.selleckchem.com/products/amfenac-sodium-monohydrate.html

$$$$
Benzydamine hydrochloride.cdx
csChFnd80/03291913072D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    7.8627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,244)
1244

>  <Formula> (1,244)
C19H24ClN3O

>  <MolWeight> (1,244)
345.86636

>  <Cat> (1,244)
S4165

>  <Name> (1,244)
Benzydamine Hydrochloride

>  <Synonyms> (1,244)
N/A

>  <Target> (1,244)
Immunology & Inflammation related

>  <Form> (1,244)
Hydrochloride

>  <CAS> (1,244)
132-69-4

>  <URL> (1,244)
http://www.selleckchem.com/products/benzydamine-hcl.html

$$$$
Betamipron.cdx
csChFnd80/03291913072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4333    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5053    2.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,245)
1245

>  <Formula> (1,245)
C10H11NO3

>  <MolWeight> (1,245)
193.19924

>  <Cat> (1,245)
S4191

>  <Name> (1,245)
Betamipron

>  <Synonyms> (1,245)
N/A

>  <Target> (1,245)
Antifection

>  <Form> (1,245)
Free Base

>  <CAS> (1,245)
3440-28-6

>  <URL> (1,245)
http://www.selleckchem.com/products/betamipron.html

$$$$
RIMADYL (carprofen).cdx
csChFnd80/03291913072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3476    6.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (1,246)
1246

>  <Formula> (1,246)
C15H12ClNO2

>  <MolWeight> (1,246)
273.71428

>  <Cat> (1,246)
S4136

>  <Name> (1,246)
Carprofen

>  <Synonyms> (1,246)
N/A

>  <Target> (1,246)
COX

>  <Form> (1,246)
Free Base

>  <CAS> (1,246)
53716-49-7

>  <URL> (1,246)
http://www.selleckchem.com/products/carprofen.html

$$$$
Cetylpyridinium chloride.cdx
csChFnd80/03291913072D

 23 22  0  0  0  0  0  0  0  0999 V2000
    2.4179    2.1744    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2349    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313    2.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    2.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4728    2.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    2.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8972    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4724    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,247)
1247

>  <Formula> (1,247)
C21H38ClN

>  <MolWeight> (1,247)
339.98612

>  <Cat> (1,247)
S4172

>  <Name> (1,247)
Cetylpyridinium Chloride

>  <Synonyms> (1,247)
N/A

>  <Target> (1,247)
Antifection

>  <Form> (1,247)
Chloride

>  <CAS> (1,247)
123-03-5

>  <URL> (1,247)
http://www.selleckchem.com/products/cetylpyridinium-chloride.html

$$$$
Chlorpropamide.cdx
csChFnd80/03291913072D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,248)
1248

>  <Formula> (1,248)
C10H13ClN2O3S

>  <MolWeight> (1,248)
276.73982

>  <Cat> (1,248)
S4166

>  <Name> (1,248)
Chlorpropamide

>  <Synonyms> (1,248)
N/A

>  <Target> (1,248)
Others

>  <Form> (1,248)
Free Base

>  <CAS> (1,248)
94-20-2

>  <URL> (1,248)
http://www.selleckchem.com/products/chlorpropamide.html

$$$$
Chlorquinaldol.cdx
csChFnd80/03291913072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
  8 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,249)
1249

>  <Formula> (1,249)
C10H7Cl2NO

>  <MolWeight> (1,249)
228.07468

>  <Cat> (1,249)
S4192

>  <Name> (1,249)
Chlorquinaldol

>  <Synonyms> (1,249)
N/A

>  <Target> (1,249)
Antifection

>  <Form> (1,249)
Free Base

>  <CAS> (1,249)
72-80-0

>  <URL> (1,249)
http://www.selleckchem.com/products/chlorquinaldol.html

$$$$
Chlorzoxazone.cdx
csChFnd80/03291913072D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6210    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184    2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    2.5181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7780    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    1.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7803    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,250)
1250

>  <Formula> (1,250)
C7H4ClNO2

>  <MolWeight> (1,250)
169.56516

>  <Cat> (1,250)
S4155

>  <Name> (1,250)
Chlorzoxazone

>  <Synonyms> (1,250)
N/A

>  <Target> (1,250)
P450 (e.g. CYP17)

>  <Form> (1,250)
Free Base

>  <CAS> (1,250)
95-25-0

>  <URL> (1,250)
http://www.selleckchem.com/products/chlorzoxazone.html

$$$$
Choline Chloride.cdx
csChFnd80/03291913072D

  8  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    3.7853    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,251)
1251

>  <Formula> (1,251)
C5H14ClNO

>  <MolWeight> (1,251)
139.62376

>  <Cat> (1,251)
S4171

>  <Name> (1,251)
Choline Chloride

>  <Synonyms> (1,251)
N/A

>  <Target> (1,251)
AChR

>  <Form> (1,251)
Chloride

>  <CAS> (1,251)
67-48-1

>  <URL> (1,251)
http://www.selleckchem.com/products/choline-chloride.html

$$$$
Cinchophen.cdx
csChFnd80/03291913072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.9000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,252)
1252

>  <Formula> (1,252)
C16H11NO2

>  <MolWeight> (1,252)
249.26404

>  <Cat> (1,252)
S4190

>  <Name> (1,252)
Cinchophen

>  <Synonyms> (1,252)
N/A

>  <Target> (1,252)
Others

>  <Form> (1,252)
Free Base

>  <CAS> (1,252)
132-60-5

>  <URL> (1,252)
http://www.selleckchem.com/products/cinchophen.html

$$$$
Climbazole.cdx
csChFnd80/03291913072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.3106    3.6339    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7099    3.6339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    4.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5355    2.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5240    4.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    4.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    2.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8687    2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8687    4.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078    6.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5095    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025    6.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    4.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3825    0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3825    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,253)
1253

>  <Formula> (1,253)
C15H17ClN2O2

>  <MolWeight> (1,253)
292.76068

>  <Cat> (1,253)
S4178

>  <Name> (1,253)
Climbazole

>  <Synonyms> (1,253)
N/A

>  <Target> (1,253)
Antifection

>  <Form> (1,253)
Free Base

>  <CAS> (1,253)
38083-17-9

>  <URL> (1,253)
http://www.selleckchem.com/products/climbazole.html

$$$$
Clofazimine.cdx
csChFnd80/03291913072D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.6445    5.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    8.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   12.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   14.0181    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 13 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,254)
1254

>  <Formula> (1,254)
C27H22Cl2N4

>  <MolWeight> (1,254)
473.39638

>  <Cat> (1,254)
S4107

>  <Name> (1,254)
Clofazimine

>  <Synonyms> (1,254)
N/A

>  <Target> (1,254)
Phospholipase (e.g. PLA)

>  <Form> (1,254)
Free Base

>  <CAS> (1,254)
2030-63-9

>  <URL> (1,254)
http://www.selleckchem.com/products/clofazimine.html

$$$$
Clorprenaline HCl.cdx
csChFnd80/03291913072D

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7898    5.6024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,255)
1255

>  <Formula> (1,255)
C11H17Cl2NO

>  <MolWeight> (1,255)
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S4135

>  <Name> (1,255)
Clorprenaline HCL

>  <Synonyms> (1,255)
N/A

>  <Target> (1,255)
Adrenergic Receptor

>  <Form> (1,255)
Hydrochloride

>  <CAS> (1,255)
6933-90-0

>  <URL> (1,255)
http://www.selleckchem.com/products/clorprenaline-hcl.html

$$$$
Closantel.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,256)
1256

>  <Formula> (1,256)
C22H14Cl2I2N2O2

>  <MolWeight> (1,256)
663.0737

>  <Cat> (1,256)
S4106

>  <Name> (1,256)
Closantel

>  <Synonyms> (1,256)
N/A

>  <Target> (1,256)
Antifection

>  <Form> (1,256)
Free Base

>  <CAS> (1,256)
57808-65-8

>  <URL> (1,256)
http://www.selleckchem.com/products/closantel.html

$$$$
Coumarin.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,257)
1257

>  <Formula> (1,257)
C9H6O2

>  <MolWeight> (1,257)
146.14274

>  <Cat> (1,257)
S4170

>  <Name> (1,257)
Coumarin

>  <Synonyms> (1,257)
N/A

>  <Target> (1,257)
PARP

>  <Form> (1,257)
Free Base

>  <CAS> (1,257)
91-64-5

>  <URL> (1,257)
http://www.selleckchem.com/products/coumarin.html

$$$$
Cyclandelate.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,258)
1258

>  <Formula> (1,258)
C17H24O3

>  <MolWeight> (1,258)
276.37066

>  <Cat> (1,258)
S4189

>  <Name> (1,258)
Cyclandelate

>  <Target> (1,258)
Others

>  <Form> (1,258)
Free Base

>  <CAS> (1,258)
456-59-7

>  <URL> (1,258)
http://www.selleckchem.com/products/cyclandelate.html

$$$$
Cyromazine.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,259)
1259

>  <Formula> (1,259)
C6H10N6

>  <MolWeight> (1,259)
166.1838

>  <Cat> (1,259)
S4167

>  <Name> (1,259)
Cyromazine

>  <Synonyms> (1,259)
N/A

>  <Target> (1,259)
Antifection

>  <Form> (1,259)
Free base

>  <CAS> (1,259)
66215-27-8

>  <URL> (1,259)
http://www.selleckchem.com/products/cyromazine.html

$$$$
Dexlansoprazole.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,260)
1260

>  <Formula> (1,260)
C16H14F3N3O2S

>  <MolWeight> (1,260)
369.3614696

>  <Cat> (1,260)
S4099

>  <Name> (1,260)
Dexlansoprazole

>  <Synonyms> (1,260)
N/A

>  <Target> (1,260)
Proton Pump

>  <Form> (1,260)
Free Base

>  <CAS> (1,260)
138530-94-6

>  <URL> (1,260)
http://www.selleckchem.com/products/dexlansoprazole.html

$$$$
Doxofylline.cdx
csChFnd80/03291913072D

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 19 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,261)
1261

>  <Formula> (1,261)
C11H14N4O4

>  <MolWeight> (1,261)
266.25326

>  <Cat> (1,261)
S4164

>  <Name> (1,261)
Doxofylline

>  <Synonyms> (1,261)
N/A

>  <Target> (1,261)
PDE

>  <Form> (1,261)
Free Base

>  <CAS> (1,261)
69975-86-6

>  <URL> (1,261)
http://www.selleckchem.com/products/doxofylline.html

$$$$
Dropropizine.cdx
csChFnd80/03291913072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,262)
1262

>  <Formula> (1,262)
C13H20N2O2

>  <MolWeight> (1,262)
236.3101

>  <Cat> (1,262)
S4138

>  <Name> (1,262)
Dropropizine

>  <Synonyms> (1,262)
N/A

>  <Target> (1,262)
Others

>  <Form> (1,262)
Free Base

>  <CAS> (1,262)
17692-31-8

>  <URL> (1,262)
http://www.selleckchem.com/products/dropropizine.html

$$$$
Ethamsylate.cdx
csChFnd80/03291913072D

 17 16  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    3.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.2070    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    3.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278    4.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    1.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8683    3.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    1.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    5.8225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840    6.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088    6.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715    5.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213    5.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
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  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,263)
1263

>  <Formula> (1,263)
C10H17NO5S

>  <MolWeight> (1,263)
263.31068

>  <Cat> (1,263)
S4152

>  <Name> (1,263)
Ethamsylate

>  <Synonyms> (1,263)
N/A

>  <Target> (1,263)
Immunology & Inflammation related

>  <Form> (1,263)
Diethylamine

>  <CAS> (1,263)
2624-44-4

>  <URL> (1,263)
http://www.selleckchem.com/products/ethamsylate.html

$$$$
isovaleramide.cdx
csChFnd80/03291913072D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,264)
1264

>  <Formula> (1,264)
C5H11NO

>  <MolWeight> (1,264)
101.14694

>  <Cat> (1,264)
S4116

>  <Name> (1,264)
Isovaleramide

>  <Synonyms> (1,264)
N/A

>  <Target> (1,264)
Dehydrogenase

>  <Form> (1,264)
Free Base

>  <CAS> (1,264)
541-46-8

>  <URL> (1,264)
http://www.selleckchem.com/products/isovaleramide.html

$$$$
Mezlocillin sodium.cdx
csChFnd80/03291913072D

 38 40  0  0  0  0  0  0  0  0999 V2000
    2.5580    8.5059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    7.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499    6.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8173    8.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723    9.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    6.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    9.0725    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493    5.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2505    4.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    5.7786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8455   10.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4499    4.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3498    3.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    3.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9548    0.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3586    0.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0581    2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1514    5.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5505    3.3618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5449    2.3764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5356    3.3708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5398    4.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5398    5.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1846    1.1268    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5618    1.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7819    2.7941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4148    1.5520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9934    3.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6715    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9598    1.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2048    2.7941    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.9934    4.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  2  0  0  0  0
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 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  6  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 24  1  0  0  0  0
 27 28  2  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 24 23  1  1  0  0  0
 25 32  1  6  0  0  0
 31 33  1  6  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (1,265)
1265

>  <Formula> (1,265)
C21H24N5NaO8S2

>  <MolWeight> (1,265)
561.56373

>  <Cat> (1,265)
S4179

>  <Name> (1,265)
Mezlocillin Sodium

>  <Synonyms> (1,265)
N/A

>  <Target> (1,265)
Antifection

>  <Form> (1,265)
Sodium Salt

>  <CAS> (1,265)
42057-22-7

>  <URL> (1,265)
http://www.selleckchem.com/products/mezlocillin-sodium.html

$$$$
nifuroxazide.cdx
csChFnd80/03291913072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4032    3.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    1.3875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4204    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    1.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0454    1.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7430    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1382    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0454    4.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2382    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9382    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2382    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,266)
1266

>  <Formula> (1,266)
C12H9N3O5

>  <MolWeight> (1,266)
275.21696

>  <Cat> (1,266)
S4182

>  <Name> (1,266)
Nifuroxazide

>  <Synonyms> (1,266)
N/A

>  <Target> (1,266)
STAT

>  <Form> (1,266)
Free Base

>  <CAS> (1,266)
965-52-6

>  <URL> (1,266)
http://www.selleckchem.com/products/nifuroxazide.html

$$$$
Penciclovir.cdx
csChFnd80/03291913072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2151    7.1586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    5.0602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4278    7.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657    5.3074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7942    6.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770    7.5726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.0571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,267)
1267

>  <Formula> (1,267)
C10H15N5O3

>  <MolWeight> (1,267)
253.2578

>  <Cat> (1,267)
S4184

>  <Name> (1,267)
Penciclovir

>  <Synonyms> (1,267)
N/A

>  <Target> (1,267)
Antifection

>  <Form> (1,267)
Free Base

>  <CAS> (1,267)
39809-25-1

>  <URL> (1,267)
http://www.selleckchem.com/products/penciclovir.html

$$$$
penfluridol.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,268)
1268

>  <Formula> (1,268)
C28H27ClF5NO

>  <MolWeight> (1,268)
523.965096

>  <Cat> (1,268)
S4151

>  <Name> (1,268)
Penfluridol

>  <Synonyms> (1,268)
TLP-607

>  <Target> (1,268)
Dopamine Receptor

>  <Form> (1,268)
Free Base

>  <CAS> (1,268)
26864-56-2

>  <URL> (1,268)
http://www.selleckchem.com/products/penfluridol.html

$$$$
Salicylanilide.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,269)
1269

>  <Formula> (1,269)
C13H11NO2

>  <MolWeight> (1,269)
213.23194

>  <Cat> (1,269)
S4187

>  <Name> (1,269)
Salicylanilide

>  <Synonyms> (1,269)
N/A

>  <Target> (1,269)
Reverse Transcriptase

>  <Form> (1,269)
Free Base

>  <CAS> (1,269)
87-17-2

>  <URL> (1,269)
http://www.selleckchem.com/products/salicylanilide.html

$$$$
Sasapyrine.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,270)
1270

>  <Formula> (1,270)
C14H10O5

>  <MolWeight> (1,270)
258.2262

>  <Cat> (1,270)
S4188

>  <Name> (1,270)
Sasapyrine

>  <Synonyms> (1,270)
N/A

>  <Target> (1,270)
COX

>  <Form> (1,270)
Free Base

>  <CAS> (1,270)
552-94-3

>  <URL> (1,270)
http://www.selleckchem.com/products/sasapyrine.html

$$$$
Sulfaguanidine.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,271)
1271

>  <Formula> (1,271)
C7H10N4O2S

>  <MolWeight> (1,271)
214.2449

>  <Cat> (1,271)
S4175

>  <Name> (1,271)
Sulfaguanidine

>  <Synonyms> (1,271)
N/A

>  <Target> (1,271)
Antifection

>  <Form> (1,271)
Free Base

>  <CAS> (1,271)
57-67-0

>  <URL> (1,271)
http://www.selleckchem.com/products/sulfaguanidine.html

$$$$
tiratricol.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,272)
1272

>  <Formula> (1,272)
C14H9I3O4

>  <MolWeight> (1,272)
621.93227

>  <Cat> (1,272)
S4185

>  <Name> (1,272)
Tiratricol

>  <Synonyms> (1,272)
N/A

>  <Target> (1,272)
Others

>  <Form> (1,272)
Free Base

>  <CAS> (1,272)
51-24-1

>  <URL> (1,272)
http://www.selleckchem.com/products/tiratricol.html

$$$$
triclabendazole.cdx
csChFnd80/03291913072D

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   10.6288    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0239    2.7951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7215    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 15  8  1  0  0  0  0
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 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,273)
1273

>  <Formula> (1,273)
C14H9Cl3N2OS

>  <MolWeight> (1,273)
359.65806

>  <Cat> (1,273)
S4114

>  <Name> (1,273)
Triclabendazole

>  <Synonyms> (1,273)
N/A

>  <Target> (1,273)
Microtubule Associated

>  <Form> (1,273)
Free Base

>  <CAS> (1,273)
68786-66-3

>  <URL> (1,273)
http://www.selleckchem.com/products/triclabendazole.html

$$$$
Trometamol.cdx
csChFnd80/03291913072D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,274)
1274

>  <Formula> (1,274)
C4H11NO3

>  <MolWeight> (1,274)
121.13504

>  <Cat> (1,274)
S4176

>  <Name> (1,274)
Trometamol

>  <Synonyms> (1,274)
N/A

>  <Target> (1,274)
COX

>  <Form> (1,274)
Free Base

>  <CAS> (1,274)
77-86-1

>  <URL> (1,274)
http://www.selleckchem.com/products/trometamol.html

$$$$
Uracil.cdx
csChFnd80/03291913072D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4267    2.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,275)
1275

>  <Formula> (1,275)
C4H4N2O2

>  <MolWeight> (1,275)
112.08676

>  <Cat> (1,275)
S4177

>  <Name> (1,275)
Uracil

>  <Synonyms> (1,275)
N/A

>  <Target> (1,275)
Others

>  <Form> (1,275)
Free Base

>  <CAS> (1,275)
66-22-8

>  <URL> (1,275)
http://www.selleckchem.com/products/uracil.html

$$$$
Primaquine diphosphate.cdx
csChFnd80/03291913072D

 29 28  0  0  0  0  0  0  0  0999 V2000
    4.8287    6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    4.8125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,276)
1276

>  <Formula> (1,276)
C15H27N3O9P2

>  <MolWeight> (1,276)
455.337102

>  <Cat> (1,276)
S4237

>  <Name> (1,276)
Primaquine Diphosphate

>  <Synonyms> (1,276)
N/A

>  <Target> (1,276)
Antifection

>  <Form> (1,276)
Diphosphate

>  <CAS> (1,276)
63-45-6

>  <URL> (1,276)
http://www.selleckchem.com/products/primaquine-diphosphate.html

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/03291913072D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.1947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,277)
1277

>  <Formula> (1,277)
C16H19N3O4S

>  <MolWeight> (1,277)
349.40476

>  <Cat> (1,277)
S2693

>  <Name> (1,277)
Resminostat (RAS2410)

>  <Synonyms> (1,277)
4SC-201, BYK408740

>  <Target> (1,277)
HDAC

>  <Form> (1,277)
Free Base

>  <CAS> (1,277)
864814-88-0

>  <URL> (1,277)
http://www.selleckchem.com/products/resminostat-ras2410.html

$$$$
Aminothiazole.cdx
csChFnd80/03291913072D

  6  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,278)
1278

>  <Formula> (1,278)
C3H4N2S

>  <MolWeight> (1,278)
100.14226

>  <Cat> (1,278)
S4198

>  <Name> (1,278)
Aminothiazole

>  <Synonyms> (1,278)
N/A

>  <Target> (1,278)
Antifection

>  <Form> (1,278)
Free Base

>  <CAS> (1,278)
96-50-4

>  <URL> (1,278)
http://www.selleckchem.com/products/aminothiazole.html

$$$$
Azaguanine-8.cdx
csChFnd80/03291913072D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,279)
1279

>  <Formula> (1,279)
C4H4N6O

>  <MolWeight> (1,279)
152.11416

>  <Cat> (1,279)
S4194

>  <Name> (1,279)
Azaguanine-8

>  <Synonyms> (1,279)
N/A

>  <Target> (1,279)
Others

>  <Form> (1,279)
Free Base

>  <CAS> (1,279)
134-58-7

>  <URL> (1,279)
http://www.selleckchem.com/products/azaguanine-8.html

$$$$
Bemegride.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239    1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174    1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (1,280)
1280

>  <Formula> (1,280)
C8H13NO2

>  <MolWeight> (1,280)
155.19432

>  <Cat> (1,280)
S4197

>  <Name> (1,280)
Bemegride

>  <Synonyms> (1,280)
N/A

>  <Target> (1,280)
GABA Receptor

>  <Form> (1,280)
Free Base

>  <CAS> (1,280)
64-65-3

>  <URL> (1,280)
http://www.selleckchem.com/products/bemegride.html

$$$$
Bergapten.cdx
csChFnd80/03291913072D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,281)
1281

>  <Formula> (1,281)
C12H8O4

>  <MolWeight> (1,281)
216.18952

>  <Cat> (1,281)
S4239

>  <Name> (1,281)
Bergapten

>  <Synonyms> (1,281)
N/A

>  <Target> (1,281)
DNA/RNA Synthesis

>  <Form> (1,281)
Free Base

>  <CAS> (1,281)
484-20-8

>  <URL> (1,281)
http://www.selleckchem.com/products/bergapten.html

$$$$
Broxyquinoline.cdx
csChFnd80/03291913072D

 13 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,282)
1282

>  <Formula> (1,282)
C9H5Br2NO

>  <MolWeight> (1,282)
302.9501

>  <Cat> (1,282)
S4195

>  <Name> (1,282)
Broxyquinoline

>  <Synonyms> (1,282)
N/A

>  <Target> (1,282)
Antifection

>  <Form> (1,282)
Free Base

>  <CAS> (1,282)
521-74-4

>  <URL> (1,282)
http://www.selleckchem.com/products/broxyquinoline.html

$$$$
Cepharanthine.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,283)
1283

>  <Formula> (1,283)
C37H38N2O6

>  <MolWeight> (1,283)
606.70742

>  <Cat> (1,283)
S4238

>  <Name> (1,283)
Cepharanthine

>  <Synonyms> (1,283)
N/A

>  <Target> (1,283)
TNF-alpha

>  <Form> (1,283)
Free Base

>  <CAS> (1,283)
481-49-2

>  <URL> (1,283)
http://www.selleckchem.com/products/cepharanthine.html

$$$$
Deoxycorticosterone acetate.cdx
csChFnd80/03291913072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,284)
1284

>  <Formula> (1,284)
C23H32O4

>  <MolWeight> (1,284)
372.49778

>  <Cat> (1,284)
S4243

>  <Name> (1,284)
Deoxycorticosterone acetate

>  <Synonyms> (1,284)
N/A

>  <Target> (1,284)
Adrenergic Receptor

>  <Form> (1,284)
Free Base

>  <CAS> (1,284)
56-47-3

>  <URL> (1,284)
http://www.selleckchem.com/products/deoxycorticosterone-acetate.html

$$$$
dirithromycin.cdx
csChFnd80/03291913072D

 60 63  0  0  0  0  0  0  0  0999 V2000
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   13.3200    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7448    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9573    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9573    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1697    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1697    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1702    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7702    0.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4702    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0453    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0453    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1075    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0200    6.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6676    5.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6830    9.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3200    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  1  0  0  0
  4  8  1  1  0  0  0
  6  9  1  1  0  0  0
  3 10  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
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 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 13  8  1  6  0  0  0
 14 33  1  0  0  0  0
 14 34  1  6  0  0  0
 17 35  1  1  0  0  0
 16 36  1  1  0  0  0
 19 37  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 38  1  0  0  0  0
 18 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 23  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 23 48  1  1  0  0  0
 23 49  1  0  0  0  0
 27 50  1  0  0  0  0
 50 21  1  0  0  0  0
 50 51  1  6  0  0  0
 20 52  1  6  0  0  0
 25 28  1  6  0  0  0
 21 53  1  6  0  0  0
 40 54  1  6  0  0  0
 41 55  1  1  0  0  0
 42 56  1  1  0  0  0
 42 57  1  0  0  0  0
 56 58  1  0  0  0  0
 38 36  1  1  0  0  0
 27 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
>  <Mol_ID> (1,285)
1285

>  <Formula> (1,285)
C42H78N2O14

>  <MolWeight> (1,285)
835.07372

>  <Cat> (1,285)
S4213

>  <Name> (1,285)
Dirithromycin

>  <Synonyms> (1,285)
N/A

>  <Target> (1,285)
Antifection

>  <Form> (1,285)
Free Base

>  <CAS> (1,285)
62013-04-1

>  <URL> (1,285)
http://www.selleckchem.com/products/dirithromycin.html

$$$$
domiphen bromide.cdx
csChFnd80/03291913072D

 25 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534    0.7024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7659    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6535    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4533    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9783    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1907    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5722    3.4537    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,286)
1286

>  <Formula> (1,286)
C22H40BrNO

>  <MolWeight> (1,286)
414.4631

>  <Cat> (1,286)
S4186

>  <Name> (1,286)
Domiphen Bromide

>  <Synonyms> (1,286)
N/A

>  <Target> (1,286)
Others

>  <Form> (1,286)
Free Base

>  <CAS> (1,286)
538-71-6

>  <URL> (1,286)
http://www.selleckchem.com/products/domiphen-bromide.html

$$$$
Doxylamine succinate.cdx
csChFnd80/03291913072D

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.8384   10.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409    9.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9458    9.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482   10.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457   11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409   11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    8.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4333    7.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    8.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457    6.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955    8.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    8.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4262    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6429    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4262    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8553    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0678    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0678    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2802    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,287)
1287

>  <Formula> (1,287)
C21H28N2O5

>  <MolWeight> (1,287)
388.45742

>  <Cat> (1,287)
S4240

>  <Name> (1,287)
Doxylamine Succinate

>  <Synonyms> (1,287)
N/A

>  <Target> (1,287)
Histamine Receptor

>  <Form> (1,287)
Succinate

>  <CAS> (1,287)
562-10-7

>  <URL> (1,287)
http://www.selleckchem.com/products/doxylamine-succinate.html

$$$$
Ethacridine lactate monohydrate.cdx
csChFnd80/03291913072D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.2082   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   13.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.8354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   13.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   10.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   13.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   15.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.8379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   13.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   13.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957    4.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081    5.2063    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7163    4.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081    6.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    5.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
  2 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,288)
1288

>  <Formula> (1,288)
C18H23N3O5

>  <MolWeight> (1,288)
361.39232

>  <Cat> (1,288)
S4196

>  <Name> (1,288)
Ethacridine lactate monohydrate

>  <Synonyms> (1,288)
N/A

>  <Target> (1,288)
Antifection

>  <Form> (1,288)
Lactate

>  <CAS> (1,288)
6402-23-9

>  <URL> (1,288)
http://www.selleckchem.com/products/ethacridine-lactate-monohydrate.html

$$$$
Florfenicol.cdx
csChFnd80/03291913072D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  1  1  0  0  0
  8 18  1  6  0  0  0
  7 19  1  0  0  0  0
  7 20  2  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,289)
1289

>  <Formula> (1,289)
C12H14Cl2FNO4S

>  <MolWeight> (1,289)
358.2132632

>  <Cat> (1,289)
S4201

>  <Name> (1,289)
Florfenicol

>  <Synonyms> (1,289)
N/A

>  <Target> (1,289)
Antifection

>  <Form> (1,289)
Free Base

>  <CAS> (1,289)
73231-34-2

>  <URL> (1,289)
http://www.selleckchem.com/products/florfenicol.html

$$$$
Furaltadone HCl.cdx
csChFnd80/03291913072D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.9579    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5670    1.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.4870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996    3.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    2.6328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5069    3.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8819    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8846    3.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1237    3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8867    5.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    5.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3749    3.2355    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4664    1.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5390    4.0132    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1973    4.1319    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,290)
1290

>  <Formula> (1,290)
C13H17ClN4O6

>  <MolWeight> (1,290)
360.75028

>  <Cat> (1,290)
S4203

>  <Name> (1,290)
Furaltadone HCl

>  <Synonyms> (1,290)
N/A

>  <Target> (1,290)
Antifection

>  <Form> (1,290)
Hydrochloride

>  <CAS> (1,290)
3759-92-0

>  <URL> (1,290)
http://www.selleckchem.com/products/furaltadone-hcl.html

$$$$
Phenazopyridine hydrochloride.cdx
csChFnd80/03291913072D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1973    2.1997    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,291)
1291

>  <Formula> (1,291)
C11H12ClN5

>  <MolWeight> (1,291)
249.69948

>  <Cat> (1,291)
S4235

>  <Name> (1,291)
Phenazopyridine HCl

>  <Synonyms> (1,291)
N/A

>  <Target> (1,291)
Sodium Channel

>  <Form> (1,291)
Hydrochloride

>  <CAS> (1,291)
136-40-3

>  <URL> (1,291)
http://www.selleckchem.com/products/paromomycin-sulfate.html

$$$$
Serotonin hydrochloride.cdx
csChFnd80/03291913072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939    3.1128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6346    2.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,292)
1292

>  <Formula> (1,292)
C10H13ClN2O

>  <MolWeight> (1,292)
212.67602

>  <Cat> (1,292)
S4244

>  <Name> (1,292)
Serotonin HCl

>  <Synonyms> (1,292)
N/A

>  <Target> (1,292)
5-HT Receptor

>  <Form> (1,292)
Hydrochloride

>  <CAS> (1,292)
153-98-0

>  <URL> (1,292)
http://www.selleckchem.com/products/serotonin-hcl.html

$$$$
sucralose.cdx
csChFnd80/03291913072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.7900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.3900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.6900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.4900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    1.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3285    1.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.8609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5653    4.0734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1959    3.7823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    5.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    4.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    2.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1328    5.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    3.8438    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
  6 13  1  1  0  0  0
  1 14  1  1  0  0  0
  2 15  1  1  0  0  0
 12 16  1  1  0  0  0
 10 17  1  1  0  0  0
  4  7  1  6  0  0  0
  8 18  1  6  0  0  0
 11 19  1  6  0  0  0
  3 20  1  6  0  0  0
 13 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,293)
1293

>  <Formula> (1,293)
C12H19Cl3O8

>  <MolWeight> (1,293)
397.63346

>  <Cat> (1,293)
S4214

>  <Name> (1,293)
Sucralose

>  <Synonyms> (1,293)
N/A

>  <Target> (1,293)
Others

>  <Form> (1,293)
Free Base

>  <CAS> (1,293)
56038-13-2

>  <URL> (1,293)
http://www.selleckchem.com/products/sucralose.html

$$$$
teriflunomide.cdx
csChFnd80/03291913072D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    4.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0079    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4079    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  3  0  0  0  0
M  END
>  <Mol_ID> (1,294)
1294

>  <Formula> (1,294)
C12H9F3N2O2

>  <MolWeight> (1,294)
270.2072696

>  <Cat> (1,294)
S4169

>  <Name> (1,294)
Teriflunomide

>  <Synonyms> (1,294)
N/A

>  <Target> (1,294)
Dehydrogenase,Immunology & Inflammation

>  <Form> (1,294)
Free Base

>  <CAS> (1,294)
108605-62-5

>  <URL> (1,294)
http://www.selleckchem.com/products/teriflunomide.html

$$$$
Valnemulin HCl.cdx
csChFnd80/03291913072D

 41 42  0  0  0  0  0  0  0  0999 V2000
    2.1619    3.6917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1619    2.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1553    1.2934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5602    1.2934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5536    2.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.5602    4.6851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,295)
1295

>  <Formula> (1,295)
C31H53ClN2O5S

>  <MolWeight> (1,295)
601.28092

>  <Cat> (1,295)
S4216

>  <Name> (1,295)
Valnemulin HCl

>  <Synonyms> (1,295)
N/A

>  <Target> (1,295)
Antifection

>  <Form> (1,295)
Hydrochloride

>  <CAS> (1,295)
133868-46-9

>  <URL> (1,295)
http://www.selleckchem.com/products/valnemulin-hcl.html

$$$$
b-AP15.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,296)
1296

>  <Formula> (1,296)
C22H17N3O6

>  <MolWeight> (1,296)
419.38688

>  <Cat> (1,296)
S4920

>  <Name> (1,296)
b-AP15

>  <Synonyms> (1,296)
N/A

>  <Target> (1,296)
DUB

>  <Form> (1,296)
Free Base

>  <CAS> (1,296)
1009817-63-3

>  <URL> (1,296)
http://www.selleckchem.com/products/b-ap15.html

$$$$
cetrimonium bromide.cdx
csChFnd80/03291913072D

 21 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,297)
1297

>  <Formula> (1,297)
C19H42BrN

>  <MolWeight> (1,297)
364.44748

>  <Cat> (1,297)
S4242

>  <Name> (1,297)
Cetrimonium Bromide

>  <Synonyms> (1,297)
N/A

>  <Target> (1,297)
Antifection

>  <Form> (1,297)
Free Base

>  <CAS> (1,297)
57-09-0

>  <URL> (1,297)
http://www.selleckchem.com/products/cetrimonium-bromide.html

$$$$
Difluprednate.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,298)
1298

>  <Formula> (1,298)
C27H34F2O7

>  <MolWeight> (1,298)
508.5514664

>  <Cat> (1,298)
S4095

>  <Name> (1,298)
Difluprednate

>  <Synonyms> (1,298)
N/A

>  <Target> (1,298)
Others

>  <Form> (1,298)
Free Base

>  <CAS> (1,298)
23674-86-4

>  <URL> (1,298)
http://www.selleckchem.com/products/difluprednate.html

$$$$
Diminazene aceturate.cdx
csChFnd80/03291913072D

 37 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,299)
1299

>  <Formula> (1,299)
C22H29N9O6

>  <MolWeight> (1,299)
515.52236

>  <Cat> (1,299)
S4104

>  <Name> (1,299)
Diminazene Aceturate

>  <Synonyms> (1,299)
N/A

>  <Target> (1,299)
Others

>  <Form> (1,299)
Aceturate

>  <CAS> (1,299)
908-54-3

>  <URL> (1,299)
http://www.selleckchem.com/products/diminazene-aceturate.html

$$$$
Droperidol.cdx
csChFnd80/03291913072D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (1,300)
1300

>  <Formula> (1,300)
C22H22FN3O2

>  <MolWeight> (1,300)
379.4273832

>  <Cat> (1,300)
S4096

>  <Name> (1,300)
Droperidol

>  <Synonyms> (1,300)
N/A

>  <Target> (1,300)
Dopamine Receptor

>  <Form> (1,300)
Free Base

>  <CAS> (1,300)
548-73-2

>  <URL> (1,300)
http://www.selleckchem.com/products/droperidol.html

$$$$
Eprosartan mesylate.cdx
csChFnd80/03291913072D

 35 36  0  0  0  0  0  0  0  0999 V2000
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 13  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,301)
1301

>  <Formula> (1,301)
C24H28N2O7S2

>  <MolWeight> (1,301)
520.61832

>  <Cat> (1,301)
S4102

>  <Name> (1,301)
Eprosartan Mesylate

>  <Synonyms> (1,301)
N/A

>  <Target> (1,301)
RAAS

>  <Form> (1,301)
Mesylate

>  <CAS> (1,301)
144143-96-4 

>  <URL> (1,301)
http://www.selleckchem.com/products/eprosartan-mesylate.html

$$$$
Fenspiride hydrochloride.cdx
csChFnd80/03291913072D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,302)
1302

>  <Formula> (1,302)
C15H21ClN2O2

>  <MolWeight> (1,302)
296.79244

>  <Cat> (1,302)
S4090

>  <Name> (1,302)
Fenspiride HCl 
Fenspiride HCl

>  <Synonyms> (1,302)
N/A

>  <Target> (1,302)
Phospholipase (e.g. PLA)

>  <Form> (1,302)
Hydrochloride

>  <CAS> (1,302)
5053-08-7, 5053-06-5(free base)

>  <URL> (1,302)
http://www.selleckchem.com/products/Fenspiride-hcl.html

$$$$
flumethasone.cdx
csChFnd80/03291913072D

 31 34  0  0  0  0  0  0  0  0999 V2000
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    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,303)
1303

>  <Formula> (1,303)
C22H28F2O5

>  <MolWeight> (1,303)
410.4515264

>  <Cat> (1,303)
S4088

>  <Name> (1,303)
Flumethasone

>  <Synonyms> (1,303)
N/A

>  <Target> (1,303)
Glucocorticoid Receptor

>  <Form> (1,303)
Free Base

>  <CAS> (1,303)
2135-17-3

>  <URL> (1,303)
http://www.selleckchem.com/products/flumethasone.html

$$$$
Halcinonide.cdx
csChFnd80/03291913072D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2047    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    0.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,304)
1304

>  <Formula> (1,304)
C24H32ClFO5

>  <MolWeight> (1,304)
454.9592832

>  <Cat> (1,304)
S4098

>  <Name> (1,304)
Halcinonide

>  <Synonyms> (1,304)
N/A

>  <Target> (1,304)
Immunology & Inflammation related

>  <Form> (1,304)
Free Base

>  <CAS> (1,304)
3093-35-4

>  <URL> (1,304)
http://www.selleckchem.com/products/halcinonide.html

$$$$
halobetasol propionate .cdx
csChFnd80/03291913072D

 35 38  0  0  0  0  0  0  0  0999 V2000
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 16 24  1  1  0  0  0
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  7 29  1  6  0  0  0
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M  END
>  <Mol_ID> (1,305)
1305

>  <Formula> (1,305)
C25H31ClF2O5

>  <MolWeight> (1,305)
484.9604464

>  <Cat> (1,305)
S4089

>  <Name> (1,305)
Halobetasol Propionate

>  <Synonyms> (1,305)
N/A

>  <Target> (1,305)
Phospholipase (e.g. PLA)

>  <Form> (1,305)
Free Base

>  <CAS> (1,305)
66852-54-8

>  <URL> (1,305)
http://www.selleckchem.com/products/halobetasol-propionate.html

$$$$
ifenprodil tartrate.cdx
csChFnd80/03291913072D

 58 61  0  0  0  0  0  0  0  0999 V2000
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   13.4574    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2449    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4623    5.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 41  1  0  0  0  0
 41 35  1  0  0  0  0
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 50 54  1  6  0  0  0
 53 56  1  6  0  0  0
M  END
>  <Mol_ID> (1,306)
1306

>  <Formula> (1,306)
C46H60N2O10

>  <MolWeight> (1,306)
800.976

>  <Cat> (1,306)
S4091

>  <Name> (1,306)
Ifenprodil Tartrate

>  <Synonyms> (1,306)
N/A

>  <Target> (1,306)
NMDAR

>  <Form> (1,306)
Tartrate

>  <CAS> (1,306)
23210-58-4

>  <URL> (1,306)
http://www.selleckchem.com/products/ifenprodil-tartrate.html

$$$$
levobetaxolol hydrochloride.cdx
csChFnd80/03291913072D

 23 23  0  0  0  0  0  0  0  0999 V2000
    9.8710    3.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8710    1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6774    4.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0776    4.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6628    1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4721    3.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4766    1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2460    1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0429    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256    1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2871    3.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1386    3.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 23  1  1  0  0  0
M  END
>  <Mol_ID> (1,307)
1307

>  <Formula> (1,307)
C18H30ClNO3

>  <MolWeight> (1,307)
343.8887

>  <Cat> (1,307)
S4085

>  <Name> (1,307)
Levobetaxolol HCl

>  <Synonyms> (1,307)
N/A

>  <Target> (1,307)
Adrenergic Receptor

>  <Form> (1,307)
Hydrochloride

>  <CAS> (1,307)
116209-55-3, 93221-48-8(free base)

>  <URL> (1,307)
http://www.selleckchem.com/products/levobetaxolol-hcl.html

$$$$
lomerizine hydrochloride.cdx
csChFnd80/03291913072D

 36 37  0  0  0  0  0  0  0  0999 V2000
   11.8626    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8626    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4378    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7124    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,308)
1308

>  <Formula> (1,308)
C27H32Cl2F2N2O3

>  <MolWeight> (1,308)
541.4573864

>  <Cat> (1,308)
S4084

>  <Name> (1,308)
Lomerizine 2HCl

>  <Synonyms> (1,308)
N/A

>  <Target> (1,308)
Calcium Channel

>  <Form> (1,308)
Dihydrochloride

>  <CAS> (1,308)
101477-54-7, 101477-55-8(free base)

>  <URL> (1,308)
http://www.selleckchem.com/products/lomerizine-hcl.html

$$$$
loxapine succinate.cdx
csChFnd80/03291913072D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.6231    8.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5070    7.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2043    9.7016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243    8.3678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031    5.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411    7.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778   10.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009    9.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597    7.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483    5.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357    5.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8691    6.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9378   12.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2247    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,309)
1309

>  <Formula> (1,309)
C22H24ClN3O5

>  <MolWeight> (1,309)
445.89606

>  <Cat> (1,309)
S4086

>  <Name> (1,309)
Loxapine Succinate

>  <Synonyms> (1,309)
N/A

>  <Target> (1,309)
5-HT Receptor,Dopamine Receptor

>  <Form> (1,309)
Succinate

>  <CAS> (1,309)
27833-64-3

>  <URL> (1,309)
http://www.selleckchem.com/products/loxapine-succinate.html

$$$$
MDBN.cdx
csChFnd80/03291913072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,310)
1310

>  <Formula> (1,310)
C9H7NO4

>  <MolWeight> (1,310)
193.15618

>  <Cat> (1,310)
S4921

>  <Name> (1,310)
MNS (3,4-Methylenedioxy-¦Â-nitrostyrene)

>  <Synonyms> (1,310)
N/A

>  <Target> (1,310)
Tyrosinase,p97,Syk,Src

>  <Form> (1,310)
Free Base

>  <CAS> (1,310)
1485-00-3

>  <URL> (1,310)
http://www.selleckchem.com/products/mdbn.html

$$$$
Pramoxine hydrochloride.cdx
csChFnd80/03291913072D

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   14.6182    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7196    2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5072    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,311)
1311

>  <Formula> (1,311)
C17H28ClNO3

>  <MolWeight> (1,311)
329.86212

>  <Cat> (1,311)
S4092

>  <Name> (1,311)
Pramoxine HCl

>  <Synonyms> (1,311)
N/A

>  <Target> (1,311)
Others

>  <Form> (1,311)
Hydrochloride

>  <CAS> (1,311)
637-58-1

>  <URL> (1,311)
http://www.selleckchem.com/products/pramoxine-hcl.html

$$$$
Voglibose.cdx
csChFnd80/03291913072D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5292    5.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3290    5.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077    5.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
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  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
  1 10  1  6  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,312)
1312

>  <Formula> (1,312)
C10H21NO7

>  <MolWeight> (1,312)
267.27624

>  <Cat> (1,312)
S4101

>  <Name> (1,312)
Voglibose

>  <Synonyms> (1,312)
N/A

>  <Target> (1,312)
Others

>  <Form> (1,312)
Free Base

>  <CAS> (1,312)
83480-29-9

>  <URL> (1,312)
http://www.selleckchem.com/products/voglibose.html

$$$$
Azaperone.cdx
csChFnd80/03291913072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.2338    1.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8338    1.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372    2.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3979    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    2.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0608    1.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4608    1.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1843    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5843    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2811    3.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5843    4.8426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  6 10  2  0  0  0  0
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  8 11  1  0  0  0  0
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 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,313)
1313

>  <Formula> (1,313)
C19H22FN3O

>  <MolWeight> (1,313)
327.3958832

>  <Cat> (1,313)
S4219

>  <Name> (1,313)
Azaperone

>  <Synonyms> (1,313)
N/A

>  <Target> (1,313)
Dopamine Receptor

>  <Form> (1,313)
Free Base

>  <CAS> (1,313)
1649-18-9

>  <URL> (1,313)
http://www.selleckchem.com/products/azaperone.html

$$$$
Benzbromarone .cdx
csChFnd80/03291913072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.8123    2.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683    3.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    2.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6288    4.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679    4.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7552    0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,314)
1314

>  <Formula> (1,314)
C17H12Br2O3

>  <MolWeight> (1,314)
424.08338

>  <Cat> (1,314)
S4221

>  <Name> (1,314)
Benzbromarone

>  <Synonyms> (1,314)
N/A

>  <Target> (1,314)
P450 (e.g. CYP17)

>  <Form> (1,314)
Free Base

>  <CAS> (1,314)
3562-84-3

>  <URL> (1,314)
http://www.selleckchem.com/products/benzbromarone.html

$$$$
Benzethonium chloride.cdx
csChFnd80/03291913072D

 31 31  0  0  0  0  0  0  0  0999 V2000
    4.4487    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    2.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    5.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    2.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,315)
1315

>  <Formula> (1,315)
C27H42ClNO2

>  <MolWeight> (1,315)
448.08088

>  <Cat> (1,315)
S4162

>  <Name> (1,315)
Benzethonium chloride

>  <Synonyms> (1,315)
N/A

>  <Target> (1,315)
AChR

>  <Form> (1,315)
Chloride

>  <CAS> (1,315)
121-54-0

>  <URL> (1,315)
http://www.selleckchem.com/products/benzethonium-chloride.html

$$$$
Benzocaine.cdx
csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,316)
1316

>  <Formula> (1,316)
C9H11NO2

>  <MolWeight> (1,316)
165.18914

>  <Cat> (1,316)
S4210

>  <Name> (1,316)
Benzocaine

>  <Synonyms> (1,316)
N/A

>  <Target> (1,316)
Sodium Channel

>  <Form> (1,316)
Free Base

>  <CAS> (1,316)
34584

>  <URL> (1,316)
http://www.selleckchem.com/products/benzocaine.html

$$$$
Benzoic acid .cdx
csChFnd80/03291913072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,317)
1317

>  <Formula> (1,317)
C7H6O2

>  <MolWeight> (1,317)
122.12134

>  <Cat> (1,317)
S4161

>  <Name> (1,317)
Benzoic acid

>  <Synonyms> (1,317)
N/A

>  <Target> (1,317)
Others

>  <Form> (1,317)
Free Base

>  <CAS> (1,317)
65-85-0 

>  <URL> (1,317)
http://www.selleckchem.com/products/benzoic-acid.html

$$$$
Benzylpenicillin sodium.cdx
csChFnd80/03291913072D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.1553    8.8185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    7.4169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4321    9.3350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7934    8.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    7.3147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5911    7.0707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345    8.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010   10.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    9.6585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648    6.2932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3277    9.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4127    7.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   11.6616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1403   11.0771    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4130    5.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597    3.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2927    2.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256    0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296    1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    6.0380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7269    5.0221    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 24  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,318)
1318

>  <Formula> (1,318)
C16H17N2NaO4S

>  <MolWeight> (1,318)
356.37195

>  <Cat> (1,318)
S4160

>  <Name> (1,318)
Penicillin G Sodium

>  <Synonyms> (1,318)
N/A

>  <Target> (1,318)
Antifection

>  <Form> (1,318)
Sodium Salt

>  <CAS> (1,318)
69-57-8

>  <URL> (1,318)
http://www.selleckchem.com/products/benzylpenicillin-sodium.html

$$$$
Bezafibrate .cdx
csChFnd80/03291913072D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9288    9.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4412    7.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1412   10.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2412    9.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,319)
1319

>  <Formula> (1,319)
C19H20ClNO4

>  <MolWeight> (1,319)
361.8194

>  <Cat> (1,319)
S4159

>  <Name> (1,319)
Bezafibrate

>  <Synonyms> (1,319)
N/A

>  <Target> (1,319)
PPAR

>  <Form> (1,319)
Free Base

>  <CAS> (1,319)
41859-67-0

>  <URL> (1,319)
http://www.selleckchem.com/products/bezafibrate.html

$$$$
chlorocresol.cdx
csChFnd80/03291913072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6784    1.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0884    2.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6360    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242    3.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4557    2.6641    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    1.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771    3.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,320)
1320

>  <Formula> (1,320)
C7H7ClO

>  <MolWeight> (1,320)
142.58288

>  <Cat> (1,320)
S4209

>  <Name> (1,320)
Chlorocresol

>  <Synonyms> (1,320)
N/A

>  <Target> (1,320)
Calcium Channel

>  <Form> (1,320)
Free Base

>  <CAS> (1,320)
59-50-7

>  <URL> (1,320)
http://www.selleckchem.com/products/chlorocresol.html

$$$$
S4971 Buparvaquone.cdx
csChFnd80/03291913072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4229    3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    2.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768    4.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    4.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768    1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768    5.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    2.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,321)
1321

>  <Formula> (1,321)
C21H26O3

>  <MolWeight> (1,321)
326.42934

>  <Cat> (1,321)
S4971

>  <Name> (1,321)
Buparvaquone

>  <Synonyms> (1,321)
Butalex

>  <Target> (1,321)
Anti-infection

>  <Form> (1,321)
free base

>  <CAS> (1,321)
88426-33-9

>  <URL> (1,321)
http://selleckchem.com/products/buparvaquone.html

$$$$
Chromocarb.cdx
csChFnd80/03291913072D

 14 15  0  0  0  0  0  0  0  0999 V2000
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    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,322)
1322

>  <Formula> (1,322)
C10H6O4

>  <MolWeight> (1,322)
190.15224

>  <Cat> (1,322)
S4208

>  <Name> (1,322)
Chromocarb

>  <Synonyms> (1,322)
N/A

>  <Target> (1,322)
Others

>  <Form> (1,322)
Free Base

>  <CAS> (1,322)
4940-39-0

>  <URL> (1,322)
http://www.selleckchem.com/products/chromocarb.html

$$$$
Clofibric acid.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,323)
1323

>  <Formula> (1,323)
C10H11ClO3

>  <MolWeight> (1,323)
214.64554

>  <Cat> (1,323)
S4207

>  <Name> (1,323)
Clofibric acid

>  <Synonyms> (1,323)
N/A

>  <Target> (1,323)
PPAR

>  <Form> (1,323)
Free Base

>  <CAS> (1,323)
882-09-7

>  <URL> (1,323)
http://www.selleckchem.com/products/clofibric-acid.html

$$$$
Cysteamine HCl.cdx
csChFnd80/03291913072D

  5  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,324)
1324

>  <Formula> (1,324)
C2H8ClNS

>  <MolWeight> (1,324)
113.60962

>  <Cat> (1,324)
S4206

>  <Name> (1,324)
Cysteamine HCl

>  <Synonyms> (1,324)
N/A

>  <Target> (1,324)
Others

>  <Form> (1,324)
Hydrochloride

>  <CAS> (1,324)
156-57-0

>  <URL> (1,324)
http://www.selleckchem.com/products/cysteamine-hcl.html

$$$$
Dibenzothiophene.cdx
csChFnd80/03291913072D

 13 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,325)
1325

>  <Formula> (1,325)
C12H8S

>  <MolWeight> (1,325)
184.25692

>  <Cat> (1,325)
S4205

>  <Name> (1,325)
Dibenzothiophene

>  <Synonyms> (1,325)
N/A

>  <Target> (1,325)
Others

>  <Form> (1,325)
Free Base

>  <CAS> (1,325)
132-65-0

>  <URL> (1,325)
http://www.selleckchem.com/products/dibenzothiophene.html

$$$$
Erythritol.cdx
csChFnd80/03291913072D

  8  7  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,326)
1326

>  <Formula> (1,326)
C4H10O4

>  <MolWeight> (1,326)
122.1198

>  <Cat> (1,326)
S4224

>  <Name> (1,326)
Erythritol

>  <Synonyms> (1,326)
N/A

>  <Target> (1,326)
Others

>  <Form> (1,326)
Free Base

>  <CAS> (1,326)
149-32-6

>  <URL> (1,326)
http://www.selleckchem.com/products/erythritol.html

$$$$
fidaxomicin.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,327)
1327

>  <Formula> (1,327)
C52H74Cl2O18

>  <MolWeight> (1,327)
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>  <Cat> (1,327)
S4227

>  <Name> (1,327)
Fidaxomicin

>  <Synonyms> (1,327)
N/A

>  <Target> (1,327)
DNA/RNA Synthes

>  <Form> (1,327)
Free Base

>  <CAS> (1,327)
873857-62-6

>  <URL> (1,327)
http://www.selleckchem.com/products/fidaxomicin.html

$$$$
Isosorbide.cdx
csChFnd80/03291913072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.1287    1.8326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1287    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831    1.1326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4602    2.2652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6146    1.5652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6146    2.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831    3.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401    3.3939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1031    0.0039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7432    0.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  5  1  0  0  0  0
  1  9  1  6  0  0  0
  5 10  1  6  0  0  0
  4 11  1  6  0  0  0
  6 12  1  1  0  0  0
M  END
>  <Mol_ID> (1,328)
1328

>  <Formula> (1,328)
C6H10O4

>  <MolWeight> (1,328)
146.1412

>  <Cat> (1,328)
S4204

>  <Name> (1,328)
Isosorbide

>  <Synonyms> (1,328)
N/A

>  <Target> (1,328)
Others

>  <Form> (1,328)
Free Base

>  <CAS> (1,328)
652-67-5 

>  <URL> (1,328)
http://www.selleckchem.com/products/isosorbide.html

$$$$
Liothyronine Sodium.cdx
csChFnd80/03291913072D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.0703    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    1.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    4.2003    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7090    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3981    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    2.0972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    5.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3475    3.5012    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.3916    3.5077    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  1  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,329)
1329

>  <Formula> (1,329)
C15H11I3NNaO4

>  <MolWeight> (1,329)
672.95532

>  <Cat> (1,329)
S4217

>  <Name> (1,329)
Liothyronine Sodium

>  <Synonyms> (1,329)
N/A

>  <Target> (1,329)
Others

>  <Form> (1,329)
Free Base

>  <CAS> (1,329)
20241

>  <URL> (1,329)
http://www.selleckchem.com/products/liothyronine-sodium.html

$$$$
mevastatin.cdx
csChFnd80/03291913072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.7009    8.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    9.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    6.3003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2739    8.4028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9073    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    7.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    2.1023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8539    2.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6405    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    4.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    2.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2739    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    2.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6405    6.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    4.1978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6405    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    3.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  6  1  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  6  0  0  0
  7  4  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  1  0  0  0
 18  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 15 10  1  0  0  0  0
 10 29  1  1  0  0  0
 11 14  1  6  0  0  0
 23 11  1  0  0  0  0
 12 14  1  0  0  0  0
 20 12  2  0  0  0  0
 22 12  1  0  0  0  0
 16 13  1  0  0  0  0
 21 13  2  0  0  0  0
 15 18  1  1  0  0  0
 19 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 19 25  1  1  0  0  0
 24 21  1  0  0  0  0
 26 22  1  0  0  0  0
 22 27  1  1  0  0  0
 23 24  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,330)
1330

>  <Formula> (1,330)
C23H34O5

>  <MolWeight> (1,330)
390.51306

>  <Cat> (1,330)
S4223

>  <Name> (1,330)
Mevastatin

>  <Synonyms> (1,330)
N/A

>  <Target> (1,330)
HMG-CoA Reductase

>  <Form> (1,330)
Free Base

>  <CAS> (1,330)
73573-88-3

>  <URL> (1,330)
http://www.selleckchem.com/products/mevastatin.html

$$$$
Mexiletine Hydrochloride.cdx
csChFnd80/03291913072D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.4411    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    2.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    2.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    4.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8822    1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    2.7534    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2848    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    4.0491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3402    3.8641    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,331)
1331

>  <Formula> (1,331)
C11H18ClNO

>  <MolWeight> (1,331)
215.71972

>  <Cat> (1,331)
S4225

>  <Name> (1,331)
Mexiletine HCl

>  <Synonyms> (1,331)
N/A

>  <Target> (1,331)
Sodium Channel

>  <Form> (1,331)
Hydrochloride

>  <CAS> (1,331)
1267397

>  <URL> (1,331)
http://www.selleckchem.com/products/mexiletine-hcl.html

$$$$
Montelukast sodium.cdx
csChFnd80/03291913072D

 42 45  0  0  0  0  0  0  0  0999 V2000
   12.8842    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    2.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0967    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    6.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3092    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786    0.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065    6.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4594    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2470    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6719    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0967    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    6.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    2.8002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122    3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    4.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5215    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8842    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3092    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0346    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1442    4.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6719    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.5849    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.5215    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7340    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6097    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    8.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0982    7.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692    6.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0346    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    8.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692    8.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5865   10.5002    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
 14  1  2  0  0  0  0
  2 20  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
 18  2  1  0  0  0  0
  5  3  1  0  0  0  0
 15  3  2  0  0  0  0
  4 16  1  0  0  0  0
  8  4  1  0  0  0  0
 35  4  2  0  0  0  0
 24  5  2  0  0  0  0
  6  7  1  0  0  0  0
 28  8  1  0  0  0  0
 36  8  1  0  0  0  0
 37  8  1  0  0  0  0
  9 18  1  0  0  0  0
 21  9  2  0  0  0  0
 30  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 10  2  0  0  0  0
 27 11  1  0  0  0  0
 12 17  1  0  0  0  0
 20 12  1  0  0  0  0
 13 19  1  0  0  0  0
 17 13  1  6  0  0  0
 33 13  2  0  0  0  0
 29 14  1  0  0  0  0
 26 15  1  0  0  0  0
 15 25  1  0  0  0  0
 16 22  1  0  0  0  0
 38 16  2  0  0  0  0
 23 17  1  0  0  0  0
 19 27  2  0  0  0  0
 22 23  1  0  0  0  0
 32 24  1  0  0  0  0
 24 31  1  0  0  0  0
 25 29  2  0  0  0  0
 31 26  2  0  0  0  0
 39 27  1  0  0  0  0
 33 34  1  0  0  0  0
 34 39  2  0  0  0  0
 35 40  1  0  0  0  0
 41 38  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
>  <Mol_ID> (1,332)
1332

>  <Formula> (1,332)
C35H35ClNNaO3S

>  <MolWeight> (1,332)
608.16507

>  <Cat> (1,332)
S4211

>  <Name> (1,332)
Montelukast Sodium

>  <Synonyms> (1,332)
N/A

>  <Target> (1,332)
LTR

>  <Form> (1,332)
Sodium Salt

>  <CAS> (1,332)
151767-02-1

>  <URL> (1,332)
http://www.selleckchem.com/products/montelukast-sodium.html

$$$$
Nithiamide.cdx
csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.4861    2.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065    1.7395    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727    3.9852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843    2.8018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377    2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074    3.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    1.3967    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.6942    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0487    2.0113    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1381    0.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  6  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,333)
1333

>  <Formula> (1,333)
C5H5N3O3S

>  <MolWeight> (1,333)
187.1765

>  <Cat> (1,333)
S4232

>  <Name> (1,333)
Nithiamide

>  <Synonyms> (1,333)
N/A

>  <Target> (1,333)
Antifection

>  <Form> (1,333)
Free Base

>  <CAS> (1,333)
140-40-9

>  <URL> (1,333)
http://www.selleckchem.com/products/nithiamide.html

$$$$
Oxaprozin.cdx
csChFnd80/03291913072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1722    5.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416    4.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3879    5.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089    6.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8044    5.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0126    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5582    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    6.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2208    5.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0126    7.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  7  1  0  0  0  0
  6 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  6  1  0  0  0  0
 10 21  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,334)
1334

>  <Formula> (1,334)
C18H15NO3

>  <MolWeight> (1,334)
293.3166

>  <Cat> (1,334)
S4230

>  <Name> (1,334)
Oxaprozin

>  <Synonyms> (1,334)
N/A

>  <Target> (1,334)
COX

>  <Form> (1,334)
Free Base

>  <CAS> (1,334)
21256-18-8

>  <URL> (1,334)
http://www.selleckchem.com/products/oxaprozin.html

$$$$
Oxybuprocaine HCl.cdx
csChFnd80/03291913072D

 23 22  0  0  0  0  0  0  0  0999 V2000
    4.2137    7.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684    6.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    8.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087    7.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687    6.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    8.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2632    5.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3206    8.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    7.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    4.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6631    5.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256    3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3321    4.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7318    4.6582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682    1.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    5.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4197    3.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8626    5.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8147    3.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3971    1.3235    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,335)
1335

>  <Formula> (1,335)
C17H29ClN2O3

>  <MolWeight> (1,335)
344.87676

>  <Cat> (1,335)
S4229

>  <Name> (1,335)
Oxybuprocaine HCl

>  <Synonyms> (1,335)
N/A

>  <Target> (1,335)
Sodium Channel

>  <Form> (1,335)
Hydrochloride

>  <CAS> (1,335)
5987-82-6

>  <URL> (1,335)
http://www.selleckchem.com/products/oxybuprocaine-hcl.html

$$$$
pheniramine maleate .cdx
csChFnd80/03291913072D

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7333    4.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9457    5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5251    5.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7333    3.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1540    4.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1540    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3622    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9457    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,336)
1336

>  <Formula> (1,336)
C20H24N2O4

>  <MolWeight> (1,336)
356.41556

>  <Cat> (1,336)
S4045

>  <Name> (1,336)
Pheniramine Maleate

>  <Synonyms> (1,336)
N/A

>  <Target> (1,336)
Histamine Receptor

>  <Form> (1,336)
Maleate

>  <CAS> (1,336)
132-20-7

>  <URL> (1,336)
http://www.selleckchem.com/products/pheniramine-maleate.html

$$$$
Pilocarpine HCl.cdx
csChFnd80/03291913072D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.1810    3.5554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1070    2.1574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3437    4.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    4.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823    1.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488    0.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8506    4.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887    2.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319    3.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858    5.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1766    2.0398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    6.4521    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,337)
1337

>  <Formula> (1,337)
C11H17ClN2O2

>  <MolWeight> (1,337)
244.71788

>  <Cat> (1,337)
S4231

>  <Name> (1,337)
Pilocarpine HCl

>  <Synonyms> (1,337)
N/A

>  <Target> (1,337)
AChR

>  <Form> (1,337)
Hydrochloride

>  <CAS> (1,337)
54-71-7

>  <URL> (1,337)
http://www.selleckchem.com/products/pilocarpine-hcl.html

$$$$
Piperacillin Sodium.cdx
csChFnd80/03291913072D

 37 39  0  0  0  0  0  0  0  0999 V2000
    8.6817    4.6051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6817    3.2053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    4.6051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0624    5.0161    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    2.7366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2498    3.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0168    5.2795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8779    3.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    1.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481    2.2037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    4.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8024    2.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8924    4.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8937    0.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3081    0.6754    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6217    5.2795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8289    3.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824    4.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217    6.6922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824    3.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    5.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    7.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    2.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    8.7727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746    7.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039    9.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217    9.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0168   10.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919    8.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   10.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482   11.5661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919   11.5852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289   12.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9270   13.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5122    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  1  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  6  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,338)
1338

>  <Formula> (1,338)
C23H26N5NaO7S

>  <MolWeight> (1,338)
539.53661

>  <Cat> (1,338)
S4222

>  <Name> (1,338)
Piperacillin Sodium

>  <Synonyms> (1,338)
N/A

>  <Target> (1,338)
Antifection

>  <Form> (1,338)
Sodium Salt

>  <CAS> (1,338)
59703-84-3

>  <URL> (1,338)
http://www.selleckchem.com/products/piperacillin-sodium.html

$$$$
Tolperisone HCl.cdx
csChFnd80/03291913072D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.1542    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    8.2469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.1542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,339)
1339

>  <Formula> (1,339)
C16H24ClNO

>  <MolWeight> (1,339)
281.82086

>  <Cat> (1,339)
S4200

>  <Name> (1,339)
Tolperisone HCl

>  <Synonyms> (1,339)
N/A

>  <Target> (1,339)
Sodium Channel

>  <Form> (1,339)
Hydrochloride

>  <CAS> (1,339)
3644-61-9

>  <URL> (1,339)
http://www.selleckchem.com/products/tolperisone-hcl.html

$$$$
Zoxazolamine.cdx
csChFnd80/03291913072D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.4517    0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    2.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616    0.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538    2.8070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8887    2.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3935    1.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8389    0.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0101    1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3063    2.4610    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,340)
1340

>  <Formula> (1,340)
C7H5ClN2O

>  <MolWeight> (1,340)
168.5804

>  <Cat> (1,340)
S4233

>  <Name> (1,340)
Zoxazolamine

>  <Synonyms> (1,340)
N/A

>  <Target> (1,340)
Others

>  <Form> (1,340)
Free Base

>  <CAS> (1,340)
61-80-3

>  <URL> (1,340)
http://www.selleckchem.com/products/zoxazolamine.html

$$$$
Prucalopride succinat.cdx
csChFnd80/03291913072D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1768    1.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3095    0.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4421    1.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0094    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6094    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7093    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0093    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6094    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9094    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5094    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8094    4.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8093    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6093    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3094    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7094    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4094    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7093    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3094    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7093    6.0623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.1094    3.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  2  0  0  0  0
 12 14  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 29 30  1  0  0  0  0
 21 27  1  0  0  0  0
 20 24  1  0  0  0  0
 15 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,341)
1341

>  <Formula> (1,341)
C22H32ClN3O7

>  <MolWeight> (1,341)
485.95838

>  <Cat> (1,341)
S4247

>  <Name> (1,341)
Prucalopride Succinat

>  <Synonyms> (1,341)
N/A

>  <Target> (1,341)
5-HT Receptor

>  <Form> (1,341)
Succinat

>  <CAS> (1,341)
179474-85-2

>  <URL> (1,341)
http://www.selleckchem.com/products/prucalopride-succinat.html

$$$$
Bromfenac sodium.cdx
csChFnd80/03291913072D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.0685    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.8500    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    4.8498    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9502    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9502    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4502    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2502    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2502    6.0623    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.0502    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  3  6  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 12 19  2  0  0  0  0
 16 20  1  0  0  0  0
  8 12  1  0  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,342)
1342

>  <Formula> (1,342)
C15H11BrNNaO3

>  <MolWeight> (1,342)
356.14651

>  <Cat> (1,342)
S4248

>  <Name> (1,342)
Bromfenac Sodium

>  <Synonyms> (1,342)
N/A

>  <Target> (1,342)
COX

>  <Form> (1,342)
Sodium Salt

>  <CAS> (1,342)
91714-93-1

>  <URL> (1,342)
http://www.selleckchem.com/products/bromfenac-sodium.html

$$$$
Flopropione.cdx
csChFnd80/03291913072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6382    2.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611    3.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621    1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    2.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519    3.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371    4.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528    0.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    3.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7869    1.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,343)
1343

>  <Formula> (1,343)
C9H10O4

>  <MolWeight> (1,343)
182.1733

>  <Cat> (1,343)
S4249

>  <Name> (1,343)
Flopropione

>  <Synonyms> (1,343)
N/A

>  <Target> (1,343)
5-HT Receptor

>  <Form> (1,343)
Free Base

>  <CAS> (1,343)
2295-58-1

>  <URL> (1,343)
http://www.selleckchem.com/products/flopropione.html

$$$$
S4246.cdx
csChFnd80/03291913072D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.5079    5.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    4.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    3.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670    2.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    4.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325    5.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3323    5.0548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6501    6.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5344    4.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    2.3333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  1  0  0  0
A   12
relative stereochemistry
M  END
>  <Mol_ID> (1,344)
1344

>  <Formula> (1,344)
C9H12ClNR

>  <MolWeight> (1,344)
169.65128

>  <Cat> (1,344)
S4246

>  <Name> (1,344)
Tranylcypromine (2-PCPA) HCl

>  <Synonyms> (1,344)
N/A

>  <Target> (1,344)
MAO

>  <Form> (1,344)
Hydrochloride

>  <CAS> (1,344)
4548-34-9

>  <URL> (1,344)
http://www.selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

$$$$
Sulfamethoxypyridazine.cdx
csChFnd80/03291913072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.7999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9745    4.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5745    1.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 14 17  1  0  0  0  0
 10 11  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,345)
1345

>  <Formula> (1,345)
C11H12N4O3S

>  <MolWeight> (1,345)
280.30298

>  <Cat> (1,345)
S4250

>  <Name> (1,345)
Sulfamethoxypyridazine

>  <Synonyms> (1,345)
N/A

>  <Target> (1,345)
Antifection

>  <Form> (1,345)
Free Base

>  <CAS> (1,345)
80-35-3

>  <URL> (1,345)
http://www.selleckchem.com/products/sulfamethoxypyridazine.html

$$$$
Phenothiazine.cdx
csChFnd80/03291913072D

 14 16  0  0  0  0  0  0  0  0999 V2000
    2.4326    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.7821    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,346)
1346

>  <Formula> (1,346)
C12H9NS

>  <MolWeight> (1,346)
199.27156

>  <Cat> (1,346)
S4251

>  <Name> (1,346)
Phenothiazine

>  <Synonyms> (1,346)
N/A

>  <Target> (1,346)
Dopamine Receptor

>  <Form> (1,346)
Free Base

>  <CAS> (1,346)
92-84-2

>  <URL> (1,346)
http://www.selleckchem.com/products/phenothiazine.html

$$$$
Mechlorethamine HCl.cdx
csChFnd80/03291913072D

  9  7  0  0  0  0  0  0  0  0999 V2000
    7.2744    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0002    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0713    0.5795    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,347)
1347

>  <Formula> (1,347)
C5H12Cl3N

>  <MolWeight> (1,347)
192.51448

>  <Cat> (1,347)
S4252

>  <Name> (1,347)
Mechlorethamine HCl

>  <Synonyms> (1,347)
N/A

>  <Target> (1,347)
DNA/RNA Synthesis

>  <Form> (1,347)
Hydrochloride

>  <CAS> (1,347)
55-86-7

>  <URL> (1,347)
http://www.selleckchem.com/products/mechlorethamine-hcl.html

$$$$
Epinastine HCl.cdx
csChFnd80/03291913072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.5193    3.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    3.6741    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4917    2.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    5.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813    5.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934    4.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6764    1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1867    7.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    8.1943    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  6 18  2  0  0  0  0
  7 15  2  0  0  0  0
  8 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,348)
1348

>  <Formula> (1,348)
C16H16ClN3

>  <MolWeight> (1,348)
285.77134

>  <Cat> (1,348)
S4253

>  <Name> (1,348)
Epinastine HCl

>  <Synonyms> (1,348)
N/A

>  <Target> (1,348)
Histamine Receptor

>  <Form> (1,348)
Hydrochloride

>  <CAS> (1,348)
108929-04-0

>  <URL> (1,348)
http://www.selleckchem.com/products/epinastine-hcl.html

$$$$
HA14-1.cdx
csChFnd80/03291913072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0791    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5024    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0748    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.7976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  2  0  0  0  0
  7 26  1  1  0  0  0
 19 20  3  0  0  0  0
M  END
>  <Mol_ID> (1,349)
1349

>  <Formula> (1,349)
C17H17BrN2O5

>  <MolWeight> (1,349)
409.23128

>  <Cat> (1,349)
S1071

>  <Name> (1,349)
HA14-1

>  <Synonyms> (1,349)
HA141

>  <Target> (1,349)
Bcl-2

>  <Form> (1,349)
Free Base

>  <CAS> (1,349)
65673-63-4

>  <URL> (1,349)
http://www.selleckchem.com/products/HA14-1.html

$$$$
Latrepirdine.cdx
csChFnd80/03291913072D

 26 27  0  0  0  0  0  0  0  0999 V2000
   12.0379    7.6833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1705    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7379    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3378    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4013   10.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365   10.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    9.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5357    8.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9052    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6748   10.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5400    8.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4768    9.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0441   10.5870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0379    6.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2461    5.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4586    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2461    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0337    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0337    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2462    1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4585    2.0952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054   11.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9777   11.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7227   24.9738    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   24.9738    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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C21H27Cl2N3

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Latrepirdine 2HCl

>  <Synonyms> (1,350)
Dimebolin

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GluR

>  <Form> (1,350)
Dihydrochloride

>  <CAS> (1,350)
97657-92-6

>  <URL> (1,350)
http://www.selleckchem.com/products/Dimebon.html

$$$$
Aloe-emodin.cdx
csChFnd80/03291913072D

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C15H10O5

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S2259

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Aloe-emodin

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N/A

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Antifection

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Free Base

>  <CAS> (1,351)
481-72-1

>  <URL> (1,351)
http://www.selleckchem.com/products/Aloe-emodin.html

$$$$
Daidzin.cdx
csChFnd80/03291913072D

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1352

>  <Formula> (1,352)
C21H20O9

>  <MolWeight> (1,352)
416.3781

>  <Cat> (1,352)
S2289

>  <Name> (1,352)
Daidzin

>  <Synonyms> (1,352)
N/A

>  <Target> (1,352)
Others

>  <Form> (1,352)
Free Base

>  <CAS> (1,352)
552-66-9

>  <URL> (1,352)
http://www.selleckchem.com/products/Daidzin.html

$$$$
OC000459.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,353)
1353

>  <Formula> (1,353)
C21H17FN2O2

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348.3702832

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S2822

>  <Name> (1,353)
OC000459

>  <Synonyms> (1,353)
N/A

>  <Target> (1,353)
GPR
GPR

>  <Form> (1,353)
Free Base

>  <CAS> (1,353)
851723-84-7, 950688-14-9 (sodium salt)

>  <URL> (1,353)
http://www.selleckchem.com/products/oc000459.html

$$$$
Verapamil HCl.cdx
csChFnd80/03291913072D

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>  <Formula> (1,354)
C27H39ClN2O4

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>  <Cat> (1,354)
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>  <Name> (1,354)
Verapamil HCl

>  <Synonyms> (1,354)
N/A

>  <Target> (1,354)
Calcium Channel

>  <Form> (1,354)
Hydrochloride

>  <CAS> (1,354)
152-11-4

>  <URL> (1,354)
http://www.selleckchem.com/products/verapami-hcl.html

$$$$
VX-745.cdx
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p38 MAPK 

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209410-46-8

>  <URL> (1,355)
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untitled.cdx
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Triciribine

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N/A

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Akt

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Free Base

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35943-35-2

>  <URL> (1,356)
http://www.selleckchem.com/products/Triciribine.html

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/03291913072D

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Phospholipase (e.g. PLA)

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Dihydrochloride

>  <CAS> (1,357)
25329

>  <URL> (1,357)
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csChFnd80/03291913072D

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p53

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Free Base

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64984-31-2

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oxethazaine.cdx
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Oxethacaine

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Others

>  <Form> (1,359)
Free Base

>  <CAS> (1,359)
126-27-2

>  <URL> (1,359)
http://www.selleckchem.com/products/oxethazaine.html

$$$$
(S)-(+)-FLURBIPROFEN.cdx
csChFnd80/03291913072D

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Urbifen, Ansaid, Flurwood, Froben

>  <Target> (1,360)
COX

>  <Form> (1,360)
Free Base

>  <CAS> (1,360)
51543-39-6

>  <URL> (1,360)
http://www.selleckchem.com/products/Flurbiprofen(Ansaid).html

$$$$
Chlorpheniramine Maleate.cdx
csChFnd80/03291913072D

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C20H23ClN2O4

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S1816

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Chlorpheniramine Maleate

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Piriton

>  <Target> (1,361)
Histamine Receptor

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Maleate

>  <CAS> (1,361)
113-92-8

>  <URL> (1,361)
http://www.selleckchem.com/products/Chlorpheniramine-maleate.html

$$$$
Emtricitabine.cdx
csChFnd80/03291913072D

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1362

>  <Formula> (1,362)
C8H10FN3O3S

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247.2467032

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S1704

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Emtricitabine

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Atripla

>  <Target> (1,362)
Reverse Transcriptase

>  <Form> (1,362)
Free Base

>  <CAS> (1,362)
143491-57-0

>  <URL> (1,362)
http://www.selleckchem.com/products/Emtricitabine.html

$$$$
Idoxuridine.cdx
csChFnd80/03291913072D

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C9H11IN2O5

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>  <Name> (1,363)
Idoxuridin

>  <Synonyms> (1,363)
N/A

>  <Target> (1,363)
Antifection

>  <Form> (1,363)
Free Base

>  <CAS> (1,363)
54-42-2

>  <URL> (1,363)
http://www.selleckchem.com/products/idoxuridine.html

$$$$
Lubiprostone.cdx
csChFnd80/03291913072D

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1364

>  <Formula> (1,364)
C20H32F2O5

>  <MolWeight> (1,364)
390.4618864

>  <Cat> (1,364)
S1675

>  <Name> (1,364)
Lubiprostone

>  <Synonyms> (1,364)
Amitiza, RU-0211, SPI-0211

>  <Target> (1,364)
Others

>  <Form> (1,364)
Free Base

>  <CAS> (1,364)
136790-76-6

>  <URL> (1,364)
http://www.selleckchem.com/products/Lubiprostone(Amitiza).html

$$$$
Mitotane.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,365)
1365

>  <Formula> (1,365)
C14H10Cl4

>  <MolWeight> (1,365)
320.0412

>  <Cat> (1,365)
S1732

>  <Name> (1,365)
Mitotane

>  <Synonyms> (1,365)
Lysodren, Mitotan

>  <Target> (1,365)
Others

>  <Form> (1,365)
Free Base

>  <CAS> (1,365)
53-19-0

>  <URL> (1,365)
http://www.selleckchem.com/products/Mitotane(Lysodren).html

$$$$
Nisoldipine.cdx
csChFnd80/03291913072D

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 17 18  2  0  0  0  0
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M  END
>  <Mol_ID> (1,366)
1366

>  <Formula> (1,366)
C20H24N2O6

>  <MolWeight> (1,366)
388.41436

>  <Cat> (1,366)
S1748

>  <Name> (1,366)
Nisoldipine

>  <Synonyms> (1,366)
Zadipina

>  <Target> (1,366)
Calcium Channel

>  <Form> (1,366)
Free Base

>  <CAS> (1,366)
63675-72-9

>  <URL> (1,366)
http://www.selleckchem.com/products/Nisoldipine(Sular).html

$$$$
METI-DERM (prednisolone).cdx
csChFnd80/03291913072D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 17 12  1  0  0  0  0
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 11 22  1  6  0  0  0
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 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
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 17 28  1  6  0  0  0
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M  END
>  <Mol_ID> (1,367)
1367

>  <Formula> (1,367)
C21H28O5

>  <MolWeight> (1,367)
360.44402

>  <Cat> (1,367)
S1737

>  <Name> (1,367)
Prednisolone

>  <Synonyms> (1,367)
Decaprednil, Predonine

>  <Target> (1,367)
Glucocorticoid Receptor

>  <Form> (1,367)
Free Base

>  <CAS> (1,367)
50-24-8

>  <URL> (1,367)
http://www.selleckchem.com/products/Prednisolone(Hydroretrocortine).html

$$$$
Rifabutin.cdx
csChFnd80/03291913072D

 61 66  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,368)
1368

>  <Formula> (1,368)
C46H62N4O11

>  <MolWeight> (1,368)
847.00468

>  <Cat> (1,368)
S1741

>  <Name> (1,368)
Rifabutin

>  <Synonyms> (1,368)
Mycobutin, Ansamycin, LM 427, Ansatipine

>  <Target> (1,368)
Antifection

>  <Form> (1,368)
Free Base

>  <CAS> (1,368)
72559-06-9

>  <URL> (1,368)
http://www.selleckchem.com/products/Rifabutin(Mycobutin).html

$$$$
Rifampin.cdx
csChFnd80/03291913072D

 59 63  0  0  0  0  0  0  0  0999 V2000
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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (1,369)
1369

>  <Formula> (1,369)
C43H58N4O12

>  <MolWeight> (1,369)
822.94022

>  <Cat> (1,369)
S1764

>  <Name> (1,369)
Rifampin

>  <Synonyms> (1,369)
Rifampicin

>  <Target> (1,369)
DNA/RNA Synthesis

>  <Form> (1,369)
Free Base

>  <CAS> (1,369)
13292-46-1

>  <URL> (1,369)
http://www.selleckchem.com/products/Rifampin(Rifadin).html

$$$$
Rifapentine.cdx
csChFnd80/03291913072D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (1,370)
1370

>  <Formula> (1,370)
C47H64N4O12

>  <MolWeight> (1,370)
877.03066

>  <Cat> (1,370)
S1760

>  <Name> (1,370)
Rifapentine

>  <Synonyms> (1,370)
Cyclopentylrifampicin

>  <Target> (1,370)
DNA/RNA Synthesis

>  <Form> (1,370)
Free Base

>  <CAS> (1,370)
61379-65-5

>  <URL> (1,370)
http://www.selleckchem.com/products/Rifapentine(Priftin).html

$$$$
spironolactone.cdx
csChFnd80/03291913072D

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    6.9081    7.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0621    9.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  6  0  0  0
 12 22  1  1  0  0  0
  9 23  1  1  0  0  0
  5 24  1  1  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
  2 27  2  0  0  0  0
  8 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 19 32  2  0  0  0  0
M  END
>  <Mol_ID> (1,371)
1371

>  <Formula> (1,371)
C24H32O4S

>  <MolWeight> (1,371)
416.57348

>  <Cat> (1,371)
S4054

>  <Name> (1,371)
spironolactone

>  <Synonyms> (1,371)
N/A

>  <Target> (1,371)
Androgen Receptor

>  <Form> (1,371)
Free Base

>  <CAS> (1,371)
19000

>  <URL> (1,371)
http://www.selleckchem.com/products/spironolactone.html

$$$$
Taxifolin (Dihydroquercetin).cdx
csChFnd80/03291913072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  3 12  1  0  0  0  0
  1 13  1  0  0  0  0
  9 14  1  6  0  0  0
  8 15  1  1  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,372)
1372

>  <Formula> (1,372)
C15H12O7

>  <MolWeight> (1,372)
304.25158

>  <Cat> (1,372)
S2366

>  <Name> (1,372)
Taxifolin (Dihydroquercetin)

>  <Synonyms> (1,372)
Dihydroquercetin, Taxifolin-(+)

>  <Target> (1,372)
VEGFR

>  <Form> (1,372)
Free Base

>  <CAS> (1,372)
480-18-2

>  <URL> (1,372)
http://www.selleckchem.com/products/Taxifolin(Dihydroquercetin).html

$$$$
Alizapride hydrochloride.cdx
csChFnd80/03291913072D

 24 25  0  0  0  0  0  0  0  0999 V2000
    9.5485    2.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5485    4.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    1.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8929    2.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    4.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9257    4.4808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1077    2.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7295    3.3622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082    4.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8966    1.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    4.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834    2.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6846    4.0414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    6.1383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742    4.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627    4.0408    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9598    4.6181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156    2.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726    5.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235    2.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614    6.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123    6.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8544    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,373)
1373

>  <Formula> (1,373)
C16H22ClN5O2

>  <MolWeight> (1,373)
351.83118

>  <Cat> (1,373)
S4257 

>  <Name> (1,373)
Alizapride hydrochloride

>  <Synonyms> (1,373)
N/A

>  <Target> (1,373)
Dopamine Receptor

>  <Form> (1,373)
hydrochloride

>  <CAS> (1,373)
59338-87-3

>  <URL> (1,373)
http://www.selleckchem.com/products/alizapride-hcl.html

$$$$
Brimonidine Tartrate.cdx
csChFnd80/03291913072D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.6240    3.6428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6240    2.2379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4115    4.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4115    1.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8364    5.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0488    2.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    0.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  8  9  2  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 10 17  1  0  0  0  0
  1  2  1  0  0  0  0
  6  5  1  0  0  0  0
  3  4  1  0  0  0  0
  7  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  6  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,374)
1374

>  <Formula> (1,374)
C15H16BrN5O6

>  <MolWeight> (1,374)
442.22144

>  <Cat> (1,374)
S4266

>  <Name> (1,374)
Brimonidine Tartrate

>  <Synonyms> (1,374)
N/A

>  <Target> (1,374)
Adrenergic Receptor

>  <Form> (1,374)
Tartrate

>  <CAS> (1,374)
70359-46-5

>  <URL> (1,374)
http://www.selleckchem.com/products/brimonidine-tartrate.html

$$$$
Buspirone hydrochloride.cdx
csChFnd80/03291913072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.9142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.0094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    5.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    7.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8071    5.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    6.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0439    8.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6745    7.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    7.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.9142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 22 27  2  0  0  0  0
 18 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,375)
1375

>  <Formula> (1,375)
C21H32ClN5O2

>  <MolWeight> (1,375)
421.96408

>  <Cat> (1,375)
S4256 

>  <Name> (1,375)
Buspirone hydrochloride

>  <Synonyms> (1,375)
N/A

>  <Target> (1,375)
5-HT Receptor

>  <Form> (1,375)
Hydrochloride

>  <CAS> (1,375)
33386-08-2

>  <URL> (1,375)
http://www.selleckchem.com/products/buspirone-hcl.html

$$$$
Diacerein.cdx
csChFnd80/03291913072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0538    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    7.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  0  0  0  0
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  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,376)
1376

>  <Formula> (1,376)
C19H12O8

>  <MolWeight> (1,376)
368.29378

>  <Cat> (1,376)
S4267 

>  <Name> (1,376)
Diacerein

>  <Synonyms> (1,376)
N/A

>  <Target> (1,376)
IL Receptor

>  <Form> (1,376)
Free Base

>  <CAS> (1,376)
13739-02-1

>  <URL> (1,376)
http://www.selleckchem.com/products/diacerein.html

$$$$
RAPAFLO (silodosin).cdx
csChFnd80/03291913072D

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    2.2024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.1076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1159    9.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   10.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242   10.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6599    5.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4828    6.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6599    7.9426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0910    9.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4433    9.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8044   10.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1520   11.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 23 24  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 23  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,377)
1377

>  <Formula> (1,377)
C25H32F3N3O4

>  <MolWeight> (1,377)
495.5344896

>  <Cat> (1,377)
S1613

>  <Name> (1,377)
Silodosin

>  <Synonyms> (1,377)
N/A

>  <Target> (1,377)
Adrenergic Recepto

>  <Form> (1,377)
Free Base

>  <CAS> (1,377)
160970-54-7

>  <URL> (1,377)
http://www.selleckchem.com/products/Silodosin(Rapaflo).html

$$$$
Sofosbuvir(PSI-7977).cdx
csChFnd80/03291913072D

 36 38  0  0  0  0  0  0  0  0999 V2000
   10.9195    4.7638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2263    3.3978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6202    3.2674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1749    4.5529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1238    5.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6341    5.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5110    4.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    5.0373    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    6.1025    4.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    4.7562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6939    3.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085    4.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6547    6.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    3.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563    2.5297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477    2.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2256    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3256    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3256    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5071    6.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1447    7.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7924    7.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8025    6.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8795    3.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1347    8.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13 15  1  0  0  0  0
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  2 25  1  6  0  0  0
  4 26  1  1  0  0  0
 26 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
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 29 33  2  0  0  0  0
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  3 35  1  6  0  0  0
  8 36  2  0  0  0  0
M  END
>  <Mol_ID> (1,378)
1378

>  <Formula> (1,378)
C22H29FN3O9P

>  <MolWeight> (1,378)
529.4525242

>  <Cat> (1,378)
S2794

>  <Name> (1,378)
Sofosbuvir(PSI-7977)

>  <Synonyms> (1,378)
N/A

>  <Target> (1,378)
DNA/RNA Synthesis

>  <Form> (1,378)
Free Base

>  <CAS> (1,378)
1190307-88-0

>  <URL> (1,378)
http://www.selleckchem.com/products/psi-7977-gs-7977.html

$$$$
Efaproxiral sodium.cdx
csChFnd80/03291913072D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,379)
1379

>  <Formula> (1,379)
C20H22NNaO4

>  <MolWeight> (1,379)
363.38275

>  <Cat> (1,379)
S4263 

>  <Name> (1,379)
Efaproxiral sodium

>  <Synonyms> (1,379)
N/A

>  <Target> (1,379)
Others

>  <Form> (1,379)
Sodium salt

>  <CAS> (1,379)
170787-99-2

>  <URL> (1,379)
http://www.selleckchem.com/products/efaproxiral-sodium.html

$$$$
Etofibrate.cdx
csChFnd80/03291913072D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,380)
1380

>  <Formula> (1,380)
C18H18ClNO5

>  <MolWeight> (1,380)
363.79222

>  <Cat> (1,380)
S4264 

>  <Name> (1,380)
Etofibrate

>  <Synonyms> (1,380)
N/A

>  <Target> (1,380)
Others

>  <Form> (1,380)
Free Base

>  <CAS> (1,380)
31637-97-5

>  <URL> (1,380)
http://www.selleckchem.com/products/etofibrate.html

$$$$
Flufenamic acid.cdx
csChFnd80/03291913072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,381)
1381

>  <Formula> (1,381)
C14H10F3NO2

>  <MolWeight> (1,381)
281.2299096

>  <Cat> (1,381)
S4268 

>  <Name> (1,381)
Flufenamic acid

>  <Synonyms> (1,381)
N/A

>  <Target> (1,381)
COX

>  <Form> (1,381)
Free Base

>  <CAS> (1,381)
530-78-9

>  <URL> (1,381)
http://www.selleckchem.com/products/flufenamic-acid.html

$$$$
Luliconazole.cdx
csChFnd80/03291913072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6009    4.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134    3.7486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3931    3.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1854    4.3041    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    4.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    2.3538    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    6.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0699    3.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    2.0393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.5585    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    9.0801    4.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,382)
1382

>  <Formula> (1,382)
C14H9Cl2N3S2

>  <MolWeight> (1,382)
354.27736

>  <Cat> (1,382)
S4258 

>  <Name> (1,382)
Luliconazole

>  <Synonyms> (1,382)
N/A

>  <Target> (1,382)
Antifection

>  <Form> (1,382)
Free Base

>  <CAS> (1,382)
187164-19-8

>  <URL> (1,382)
http://www.selleckchem.com/products/luliconazole.html

$$$$
Nicaraven.cdx
csChFnd80/03291913072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,383)
1383

>  <Formula> (1,383)
C15H16N4O2

>  <MolWeight> (1,383)
284.31314

>  <Cat> (1,383)
S4265 

>  <Name> (1,383)
Nicaraven

>  <Synonyms> (1,383)
N/A

>  <Target> (1,383)
Others

>  <Form> (1,383)
Free Base

>  <CAS> (1,383)
79455-30-4

>  <URL> (1,383)
http://www.selleckchem.com/products/nicaraven.html

$$$$
Tamibarotene.cdx
csChFnd80/03291913072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,384)
1384

>  <Formula> (1,384)
C22H25NO3

>  <MolWeight> (1,384)
351.4388

>  <Cat> (1,384)
S4260 

>  <Name> (1,384)
Tamibarotene

>  <Synonyms> (1,384)
N/A

>  <Target> (1,384)
Retinoid Receptor

>  <Form> (1,384)
Free Base

>  <CAS> (1,384)
94497-51-5

>  <URL> (1,384)
http://www.selleckchem.com/products/tamibarotene.html

$$$$
TELAPREVIR (VX-950).cdx
csChFnd80/03291913072D

 51 55  0  0  0  0  0  0  0  0999 V2000
    6.1097    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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HCV Protease

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402957-28-2

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Retinoid Receptor

>  <Form> (1,386)
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71441-28-6

>  <URL> (1,386)
http://www.selleckchem.com/products/ttnpb-arotinoid-acid.html

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M  END
>  <Mol_ID> (1,387)
1387

>  <Formula> (1,387)
C46H58Cl2N4O18

>  <MolWeight> (1,387)
1025.87472

>  <Cat> (1,387)
S4163

>  <Name> (1,387)
Doxycycline hyclate

>  <Synonyms> (1,387)
N/A

>  <Target> (1,387)
MMP

>  <Form> (1,387)
hyclate

>  <CAS> (1,387)
24390-14-5

>  <URL> (1,387)
http://www.selleckchem.com/products/doxycycline-hyclate.html

$$$$
LX1606.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,388)
1388

>  <Formula> (1,388)
C36H35ClF3N7O6

>  <MolWeight> (1,388)
754.1546096

>  <Cat> (1,388)
S2173

>  <Name> (1,388)
LX1606 hippurate

>  <Synonyms> (1,388)
Telotristat Etiprate

>  <Target> (1,388)
Hydroxylase

>  <Form> (1,388)
Hippuric acid

>  <CAS> (1,388)
11137608-69-5

>  <URL> (1,388)
http://www.selleckchem.com/products/telotristat-etiprate-lx-1606-hippurate.html

$$$$
Vinorelbine tartrate.cdx
csChFnd80/03291913072D

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 75 78  2  0  0  0  0
 71 79  1  6  0  0  0
M  END
>  <Mol_ID> (1,389)
1389

>  <Formula> (1,389)
C53H66N4O20

>  <MolWeight> (1,389)
1079.10594

>  <Cat> (1,389)
S4269

>  <Name> (1,389)
Vinorelbine Tartrate

>  <Synonyms> (1,389)
N/A

>  <Target> (1,389)
Microtubule Associated

>  <Form> (1,389)
Tartrate

>  <CAS> (1,389)
125317-39-7

>  <URL> (1,389)
http://www.selleckchem.com/products/vinorelbine-tartrate.html

$$$$
Tenovin-6 HCl.cdx
csChFnd80/03291913072D

 33 33  0  0  0  0  0  0  0  0999 V2000
    6.0706    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,390)
1390

>  <Formula> (1,390)
C25H35ClN4O2S

>  <MolWeight> (1,390)
491.089

>  <Cat> (1,390)
S4900

>  <Name> (1,390)
Tenovin-6

>  <Synonyms> (1,390)
N/A

>  <Target> (1,390)
p53,Sirtuin

>  <Form> (1,390)
Free Base

>  <CAS> (1,390)
1011557-82-6

>  <URL> (1,390)
http://www.selleckchem.com/products/tenovin-6.html

$$$$
Almorexant HCl.cdx
csChFnd80/03291913072D

 38 40  0  0  0  0  0  0  0  0999 V2000
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    6.0496    8.5024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4744    8.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    5.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    4.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,391)
1391

>  <Formula> (1,391)
C29H32ClF3N2O3

>  <MolWeight> (1,391)
549.0241896

>  <Cat> (1,391)
S2160

>  <Name> (1,391)
Almorexant HCl

>  <Synonyms> (1,391)
N/A

>  <Target> (1,391)
OX Receptor

>  <Form> (1,391)
Hydrochloride

>  <CAS> (1,391)
913358-93-7

>  <URL> (1,391)
http://www.selleckchem.com/products/almorexant-hcl.html

$$$$
Oxiracetam.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
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  8 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,392)
1392

>  <Formula> (1,392)
C6H10N2O3

>  <MolWeight> (1,392)
158.1552

>  <Cat> (1,392)
S4270

>  <Name> (1,392)
Oxiracetam

>  <Synonyms> (1,392)
ISF 2522

>  <Target> (1,392)
GABA Receptor

>  <Form> (1,392)
Free Base

>  <CAS> (1,392)
62613-82-5

>  <URL> (1,392)
http://www.selleckchem.com/products/oxiracetam.html

$$$$
Tenatoprazole.cdx
csChFnd80/03291913072D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,393)
1393

>  <Formula> (1,393)
C16H18N4O3S

>  <MolWeight> (1,393)
346.40412

>  <Cat> (1,393)
S4212

>  <Name> (1,393)
Tenatoprazole

>  <Synonyms> (1,393)
N/A

>  <Target> (1,393)
Proton Pump

>  <Form> (1,393)
Free Base

>  <CAS> (1,393)
113712-98-4

>  <URL> (1,393)
http://www.selleckchem.com/products/tenatoprazole.html

$$$$
Refametinib (RDEA119, Bay 86-9766) .cdx
csChFnd80/03291913072D

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    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    8.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  5  7  1  0  0  0  0
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 10 20  2  0  0  0  0
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 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 15  1  0  0  0  0
 17 31  1  1  0  0  0
M  END
>  <Mol_ID> (1,394)
1394

>  <Formula> (1,394)
C19H20F3IN2O5S

>  <MolWeight> (1,394)
572.3371796

>  <Cat> (1,394)
S1089

>  <Name> (1,394)
Refametinib (RDEA119, Bay 86-9766)

>  <Synonyms> (1,394)
BAY 869766

>  <Target> (1,394)
MEK

>  <Form> (1,394)
Free Base

>  <CAS> (1,394)
923032-37-5

>  <URL> (1,394)
http://www.selleckchem.com/products/refametinib-rdea119-bay86-9766.html

$$$$
Meclofenoxate HCl.cdx
csChFnd80/03291913072D

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,395)
1395

>  <Formula> (1,395)
C12H17Cl2NO3

>  <MolWeight> (1,395)
294.17428

>  <Cat> (1,395)
S4280

>  <Name> (1,395)
Meclofenoxate (Centrophenoxine) HCl

>  <Synonyms> (1,395)
N/A

>  <Target> (1,395)
Transferase

>  <Form> (1,395)
Hydrochloride

>  <CAS> (1,395)
3685-84-5

>  <URL> (1,395)
http://www.selleckchem.com/products/meclofenoxate-centrophenoxine-hci.html

$$$$
Ospemifene.cdx
csChFnd80/03291913072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 16  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,396)
1396

>  <Formula> (1,396)
C24H23ClO2

>  <MolWeight> (1,396)
378.89122

>  <Cat> (1,396)
S4285

>  <Name> (1,396)
Ospemifene

>  <Synonyms> (1,396)
N/A

>  <Target> (1,396)
Estrogen/progestogen Receptor

>  <Form> (1,396)
Free Base

>  <CAS> (1,396)
128607-22-7

>  <URL> (1,396)
http://www.selleckchem.com/products/ospemifene.html

$$$$
Nelfinavir mesylate .cdx
csChFnd80/03291913072D

 47 49  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,397)
1397

>  <Formula> (1,397)
C33H49N3O7S2

>  <MolWeight> (1,397)
663.88806

>  <Cat> (1,397)
S4282

>  <Name> (1,397)
Nelfinavir Mesylate

>  <Synonyms> (1,397)
N/A

>  <Target> (1,397)
HIV Protease

>  <Form> (1,397)
Mesylate

>  <CAS> (1,397)
159989-65-8

>  <URL> (1,397)
http://www.selleckchem.com/products/nelfinavir-mesylate.html

$$$$
Chloroprocaine hydrochloride.cdx
csChFnd80/03291913072D

 19 18  0  0  0  0  0  0  0  0999 V2000
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 15  2  0  0  0  0
  5 16  2  0  0  0  0
 16 17  1  0  0  0  0
  2 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,398)
1398

>  <Formula> (1,398)
C13H20Cl2N2O2

>  <MolWeight> (1,398)
307.2161

>  <Cat> (1,398)
S4284

>  <Name> (1,398)
Chloroprocaine HCl

>  <Synonyms> (1,398)
N/A

>  <Target> (1,398)
Sodium Channel

>  <Form> (1,398)
Hydrochloride

>  <CAS> (1,398)
3858-89-7

>  <URL> (1,398)
http://www.selleckchem.com/products/chloroprocaine-hci.html

$$$$
Carteolol hydrochloride.cdx
csChFnd80/03291913072D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3659    1.9320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,399)
1399

>  <Formula> (1,399)
C16H25ClN2O3

>  <MolWeight> (1,399)
328.8343

>  <Cat> (1,399)
S4278

>  <Name> (1,399)
Carteolol HCl

>  <Synonyms> (1,399)
N/A

>  <Target> (1,399)
Adrenergic Receptor

>  <Form> (1,399)
Hydrochloride

>  <CAS> (1,399)
51781-21-6

>  <URL> (1,399)
http://www.selleckchem.com/products/carteolol-hci.html

$$$$
Demeclocycline hydrochloride.cdx
csChFnd80/03291913072D

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5253    3.1294    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 10 19  1  1  0  0  0
  6 20  1  0  0  0  0
  3 21  1  0  0  0  0
  7 22  2  0  0  0  0
 11 23  1  0  0  0  0
 15 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 13 29  1  6  0  0  0
 12 30  1  6  0  0  0
  9 31  1  6  0  0  0
 16 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
>  <Mol_ID> (1,400)
1400

>  <Formula> (1,400)
C21H22Cl2N2O8

>  <MolWeight> (1,400)
501.31398

>  <Cat> (1,400)
S4279

>  <Name> (1,400)
Demeclocycline HCl

>  <Synonyms> (1,400)
N/A

>  <Target> (1,400)
Antifection

>  <Form> (1,400)
Hydrochloride

>  <CAS> (1,400)
64-73-3

>  <URL> (1,400)
http://www.selleckchem.com/products/demeclocycline-hci.html

$$$$
Cyclobenzaprine HCl.cdx
csChFnd80/03291913072D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    4.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    5.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    7.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    7.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    3.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6765    4.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    5.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    2.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2342    1.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5720    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5983    1.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9361    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9504    3.6253    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  2  1  0  0  0  0
  3 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  CFW  17 B_NG_STER 2
M  END
>  <Mol_ID> (1,401)
1401

>  <Formula> (1,401)
C20H22ClN

>  <MolWeight> (1,401)
311.84838

>  <Cat> (1,401)
S4283

>  <Name> (1,401)
Cyclobenzaprine HCl

>  <Synonyms> (1,401)
N/A

>  <Target> (1,401)
5-HT Receptor

>  <Form> (1,401)
Hydrochloride

>  <CAS> (1,401)
6202-23-9

>  <URL> (1,401)
http://www.selleckchem.com/products/cyclobenzaprine-hci.html

$$$$
Anidulafungin.cdx
csChFnd80/03291913072D

 82 88  0  0  0  0  0  0  0  0999 V2000
    7.8510   15.6454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0539   14.9280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6308   14.9609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0337   13.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4584   13.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7066    4.2072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0123    2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9963    4.9006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6010   11.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2078    9.1332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9416    7.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3330    7.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8434   10.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9703    7.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8970    4.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1414    4.3075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,402)
1402

>  <Formula> (1,402)
C58H73N7O17

>  <MolWeight> (1,402)
1140.23692

>  <Cat> (1,402)
S4286

>  <Name> (1,402)
Anidulafungin (LY303366)

>  <Synonyms> (1,402)
N/A

>  <Target> (1,402)
Antifection

>  <Form> (1,402)
Free Base

>  <CAS> (1,402)
166663-25-8

>  <URL> (1,402)
http://www.selleckchem.com/products/anidulafungin-ly303366.html

$$$$
Chloroambucil.cdx
csChFnd80/03291913072D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,403)
1403

>  <Formula> (1,403)
C14H19Cl2NO2

>  <MolWeight> (1,403)
304.21216

>  <Cat> (1,403)
S4288

>  <Name> (1,403)
Chloroambucil

>  <Synonyms> (1,403)
Chlorambucil

>  <Target> (1,403)
DNA/RNA Synthesis

>  <Form> (1,403)
Free Base

>  <CAS> (1,403)
305-03-3

>  <URL> (1,403)
http://www.selleckchem.com/products/chloroambucil.html

$$$$
Bambuterol HCl.cdx
csChFnd80/03291913072D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,404)
1404

>  <Formula> (1,404)
C18H30ClN3O5

>  <MolWeight> (1,404)
403.9009

>  <Cat> (1,404)
S4277

>  <Name> (1,404)
Bambuterol HCl

>  <Synonyms> (1,404)
N/A

>  <Target> (1,404)
Adrenergic Receptor

>  <Form> (1,404)
Hydrochloride

>  <CAS> (1,404)
81732-46-9

>  <URL> (1,404)
http://www.selleckchem.com/products/bambuterol-hci.html

$$$$
Promethazine hydrochloride.cdx
csChFnd80/03291913072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,405)
1405

>  <Formula> (1,405)
C17H21ClN2S

>  <MolWeight> (1,405)
320.88004

>  <Cat> (1,405)
S4293

>  <Name> (1,405)
Promethazine HCl

>  <Synonyms> (1,405)
N/A

>  <Target> (1,405)
Histamine Receptor

>  <Form> (1,405)
Hydrochloride

>  <CAS> (1,405)
58-33-3

>  <URL> (1,405)
http://www.selleckchem.com/products/promethazine-hcl.html

$$$$
Rotigotine.cdx
csChFnd80/03291913072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497   10.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1287    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  6  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,406)
1406

>  <Formula> (1,406)
C19H25NOS

>  <MolWeight> (1,406)
315.4729

>  <Cat> (1,406)
S4274

>  <Name> (1,406)
Rotigotine

>  <Synonyms> (1,406)
N/A

>  <Target> (1,406)
Dopamine Receptor

>  <Form> (1,406)
Free Base

>  <CAS> (1,406)
99755-59-6

>  <URL> (1,406)
http://www.selleckchem.com/products/rotigotine.html

$$$$
Diphenidol hydrochloride.cdx
csChFnd80/03291913072D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    3.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2811    3.0028    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,407)
1407

>  <Formula> (1,407)
C21H28ClNO

>  <MolWeight> (1,407)
345.90612

>  <Cat> (1,407)
S4292

>  <Name> (1,407)
Diphenidol HCl

>  <Synonyms> (1,407)
N/A

>  <Target> (1,407)
AChR

>  <Form> (1,407)
Hydrochloride

>  <CAS> (1,407)
3254-89-5

>  <URL> (1,407)
http://www.selleckchem.com/products/diphenidol-hcl.html

$$$$
Digoxin .cdx
csChFnd80/03291913072D

 61 68  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3990    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1553    3.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9782    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1553    6.0326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   22.7650    8.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1553   10.9608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8238    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  1  0  0  0  0
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 18 50  1  1  0  0  0
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 41 58  1  1  0  0  0
 39 59  1  6  0  0  0
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M  END
>  <Mol_ID> (1,408)
1408

>  <Formula> (1,408)
C41H64O14

>  <MolWeight> (1,408)
780.93846

>  <Cat> (1,408)
S4290

>  <Name> (1,408)
Digoxin

>  <Synonyms> (1,408)
N/A

>  <Target> (1,408)
Sodium Channel

>  <Form> (1,408)
Free Base

>  <CAS> (1,408)
20830-75-5

>  <URL> (1,408)
http://www.selleckchem.com/products/digoxin.html

$$$$
Dicoumarol.cdx
csChFnd80/03291913072D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,409)
1409

>  <Formula> (1,409)
C19H12O6

>  <MolWeight> (1,409)
336.29498

>  <Cat> (1,409)
S4299

>  <Name> (1,409)
Dicoumarol

>  <Synonyms> (1,409)
Dicumarol

>  <Target> (1,409)
Others

>  <Form> (1,409)
Free Base

>  <CAS> (1,409)
66-76-2

>  <URL> (1,409)
http://www.selleckchem.com/products/dicoumarol.html

$$$$
Procainamide hydrochloride.cdx
csChFnd80/03291913072D

 18 17  0  0  0  0  0  0  0  0999 V2000
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 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,410)
1410

>  <Formula> (1,410)
C13H22ClN3O

>  <MolWeight> (1,410)
271.78628

>  <Cat> (1,410)
S4294

>  <Name> (1,410)
Procainamide HCl

>  <Synonyms> (1,410)
N/A

>  <Target> (1,410)
Sodium Channel

>  <Form> (1,410)
Hydrochloride

>  <CAS> (1,410)
614-39-1

>  <URL> (1,410)
http://www.selleckchem.com/products/procainamide-hcl.html

$$$$
Labetalol hydrochloride.cdx
csChFnd80/03291913072D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.9680    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.9680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.2680    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 19  1  0  0  0  0
 14 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,411)
1411

>  <Formula> (1,411)
C19H25ClN2O3

>  <MolWeight> (1,411)
364.8664

>  <Cat> (1,411)
S4291

>  <Name> (1,411)
Labetalol HCl

>  <Synonyms> (1,411)
N/A

>  <Target> (1,411)
Adrenergic Receptor

>  <Form> (1,411)
Hydrochloride

>  <CAS> (1,411)
32780-64-6

>  <URL> (1,411)
http://www.selleckchem.com/products/labetalol-hcl.html

$$$$
Meclofenamate sodium.cdx
csChFnd80/03291913072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 16  1  0  0  0  0
  4 17  1  0  0  0  0
  3 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,412)
1412

>  <Formula> (1,412)
C14H10Cl2NNaO2

>  <MolWeight> (1,412)
318.13047

>  <Cat> (1,412)
S4295

>  <Name> (1,412)
Meclofenamate sodium

>  <Synonyms> (1,412)
N/A

>  <Target> (1,412)
COX

>  <Form> (1,412)
Sodium Salt

>  <CAS> (1,412)
6385-02-0

>  <URL> (1,412)
http://www.selleckchem.com/products/meclofenamate-sodium.html

$$$$
Mefloquine hydrochloride.cdx
csChFnd80/03291913072D

 28 29  0  0  0  0  0  0  0  0999 V2000
    9.3903    5.0511    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1702    6.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    5.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    4.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898    5.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    6.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    7.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    4.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167    5.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257    6.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172    7.6378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    9.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887    8.9747    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1208    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   10.4421    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2349    7.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8707    6.3798    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    8.8680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4809    8.2578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    3.4405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5484    2.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    2.6800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0076    1.6548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7380    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5092    3.9653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 22 28  1  6  0  0  0
M  END
>  <Mol_ID> (1,413)
1413

>  <Formula> (1,413)
C17H17ClF6N2O

>  <MolWeight> (1,413)
414.7730992

>  <Cat> (1,413)
S4420

>  <Name> (1,413)
Mefloquine HCl

>  <Synonyms> (1,413)
N/A

>  <Target> (1,413)
Antifection

>  <Form> (1,413)
Hydrochloride

>  <CAS> (1,413)
51773-92-3

>  <URL> (1,413)
http://www.selleckchem.com/products/mefloquine-hcl.html

$$$$
Bepotastine besilate.cdx
csChFnd80/03291913072D

 37 39  0  0  0  0  0  0  0  0999 V2000
    6.0622    9.0804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.6804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    6.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    4.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.5804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   13.2804    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9541    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3790    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3790    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666    0.6976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3748    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
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  1 10  1  0  0  0  0
 14 13  1  1  0  0  0
 15 16  1  0  0  0  0
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 18 19  2  0  0  0  0
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 15 20  2  0  0  0  0
 14 15  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
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 14 21  1  0  0  0  0
  4 13  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  2  0  0  0  0
M  END
>  <Mol_ID> (1,414)
1414

>  <Formula> (1,414)
C27H31ClN2O6S

>  <MolWeight> (1,414)
547.06284

>  <Cat> (1,414)
S3037

>  <Name> (1,414)
Bepotastine Besilate

>  <Synonyms> (1,414)
N/A

>  <Target> (1,414)
Histamine Receptor

>  <Form> (1,414)
Besilate salt

>  <CAS> (1,414)
190786-44-8

>  <URL> (1,414)
http://www.selleckchem.com/products/bepotastine-besilate.html

$$$$
BIBW2992 (Afatinib).cdx
csChFnd80/03291913072D

 34 37  0  0  0  0  0  0  0  0999 V2000
   11.9000    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    8.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    4.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    5.8531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    8.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    9.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.0033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,415)
1415

>  <Formula> (1,415)
C24H25ClFN5O3

>  <MolWeight> (1,415)
485.9384032

>  <Cat> (1,415)
S1011

>  <Name> (1,415)
Afatinib (BIBW2992)

>  <Synonyms> (1,415)
N/A

>  <Target> (1,415)
EGFR

>  <Form> (1,415)
Free Base

>  <CAS> (1,415)
439081-18-2

>  <URL> (1,415)
http://www.selleckchem.com/products/BIBW2992.html

$$$$
Daptomycin.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,416)
1416

>  <Formula> (1,416)
C72H101N17O26

>  <MolWeight> (1,416)
1620.67064

>  <Cat> (1,416)
S1373

>  <Name> (1,416)
Daptomycin

>  <Synonyms> (1,416)
LY146032

>  <Target> (1,416)
Others

>  <Form> (1,416)
Free Base

>  <CAS> (1,416)
103060-53-3

>  <URL> (1,416)
http://www.selleckchem.com/products/Daptomycin.html

$$$$
Fesoterodine fumarate.cdx
csChFnd80/03291913072D

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    8.9145    5.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1269    6.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1269    8.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9145    8.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9145    4.5623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7020    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1269    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1269    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3393    1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5518    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5518    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3393    4.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3393    5.9623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6916    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0439    5.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2564    6.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0439    4.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0647    1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249    4.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249    5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373   10.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  0  0  0  0
 16 30  2  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 37  2  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (1,417)
1417

>  <Formula> (1,417)
C30H41NO7

>  <MolWeight> (1,417)
527.64904

>  <Cat> (1,417)
S2240

>  <Name> (1,417)
Fesoterodine Fumarate

>  <Synonyms> (1,417)
N/A

>  <Target> (1,417)
AChR

>  <Form> (1,417)
Fumarate

>  <CAS> (1,417)
286930-03-8

>  <URL> (1,417)
http://www.selleckchem.com/products/Fesoterodine-fumarate-Toviaz.html

$$$$
Fosaprepitant dimeglumine.cdx
csChFnd80/03291913072D

 67 68  0  0  0  0  0  0  0  0999 V2000
    8.6143    5.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6143    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8310    3.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0476    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0476    5.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8310    6.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4019    6.3549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4019    7.7597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1852    8.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686    7.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686    6.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1852    5.6524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6143    8.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6143    9.8646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8268   10.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    9.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2601   10.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2601   11.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434   12.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8268   11.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434   14.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8310   14.7719    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2559   14.7719    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4725    9.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6850   10.5646    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4725    8.4646    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6892    9.1622    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2601    3.5500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1852    4.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728    3.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894    4.1239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493    3.0798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8260    2.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6546    2.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9819    7.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1985    7.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4110    7.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6234    7.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8358    7.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.0483    7.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2607    7.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4731    7.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6856    7.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2607    5.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0483    9.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8358    5.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6234    9.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1915    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4039    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6163    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8288    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0412    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2536    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4661    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6163    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
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 20 15  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 14 29  1  6  0  0  0
  4 30  1  0  0  0  0
 12 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 32  1  0  0  0  0
 35 37  2  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 38 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  1  1  0  0  0
 47 52  1  6  0  0  0
 46 53  1  6  0  0  0
 45 54  1  6  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 61 64  1  1  0  0  0
 60 65  1  6  0  0  0
 59 66  1  6  0  0  0
 58 67  1  6  0  0  0
M  END
>  <Mol_ID> (1,418)
1418

>  <Formula> (1,418)
C37H56F7N6O16P

>  <MolWeight> (1,418)
1004.8337234

>  <Cat> (1,418)
S3038

>  <Name> (1,418)
Fosaprepitant dimeglumine salt

>  <Synonyms> (1,418)
MK-0517

>  <Target> (1,418)
Others

>  <Form> (1,418)
dimeglumine salt

>  <CAS> (1,418)
265121-04-8

>  <URL> (1,418)
http://www.selleckchem.com/products/fosaprepitant.html

$$$$
Ouabain Octahydrate.cdx
csChFnd80/03291913072D

 51 48  0  0  0  0  0  0  0  0999 V2000
    9.0948    4.5316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2785    5.1587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0574    3.1348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8996    5.1899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0596    5.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4579    4.4833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2516    6.5794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2458    2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6822    5.1751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4516    3.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5452    8.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,419)
1419

>  <Formula> (1,419)
C29H60O20

>  <MolWeight> (1,419)
728.7747

>  <Cat> (1,419)
S4016

>  <Name> (1,419)
Ouabain

>  <Synonyms> (1,419)
N/A

>  <Target> (1,419)
Sodium Channel

>  <Form> (1,419)
Free Base

>  <CAS> (1,419)
630-60-4

>  <URL> (1,419)
http://www.selleckchem.com/products/ouabain.html

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,420)
1420

>  <Formula> (1,420)
C44H69NO12

>  <MolWeight> (1,420)
804.01816

>  <Cat> (1,420)
S5003

>  <Name> (1,420)
Tacrolimus (FK506)

>  <Synonyms> (1,420)
FR900506

>  <Target> (1,420)
mTOR

>  <Form> (1,420)
Free Base

>  <CAS> (1,420)
104987-11-3

>  <URL> (1,420)
http://www.selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
Temsirolimus.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,421)
1421

>  <Formula> (1,421)
C56H87NO16

>  <MolWeight> (1,421)
1030.28708

>  <Cat> (1,421)
S1044

>  <Name> (1,421)
Temsirolimus (CCI-779, NSC 683864)

>  <Synonyms> (1,421)
N/A

>  <Target> (1,421)
mTOR

>  <Form> (1,421)
Free Base

>  <CAS> (1,421)
162635-04-3

>  <URL> (1,421)
http://www.selleckchem.com/products/Temsirolimus.html

$$$$
Mupirocin .cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,422)
1422

>  <Formula> (1,422)
C26H44O9

>  <MolWeight> (1,422)
500.62216

>  <Cat> (1,422)
S4297

>  <Name> (1,422)
Mupirocin

>  <Synonyms> (1,422)
N/A

>  <Target> (1,422)
DNA/RNA Synthesis

>  <Form> (1,422)
Free Base

>  <CAS> (1,422)
12650-69-0

>  <URL> (1,422)
http://www.selleckchem.com/products/mupirocin.html

$$$$
Nitenpyram.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,423)
1423

>  <Formula> (1,423)
C11H15ClN4O2

>  <MolWeight> (1,423)
270.7154

>  <Cat> (1,423)
S4422

>  <Name> (1,423)
Nitenpyram

>  <Synonyms> (1,423)
N/A

>  <Target> (1,423)
AChR

>  <Form> (1,423)
Free Base

>  <CAS> (1,423)
150824-47-8

>  <URL> (1,423)
http://www.selleckchem.com/products/nitenpyram.html

$$$$
PD128907.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,424)
1424

>  <Formula> (1,424)
C14H20ClNO3

>  <MolWeight> (1,424)
285.7665

>  <Cat> (1,424)
S2168

>  <Name> (1,424)
PD128907 HCl

>  <Synonyms> (1,424)
PD128907

>  <Target> (1,424)
Dopamine Receptor

>  <Form> (1,424)
Hydrochloride

>  <CAS> (1,424)
112960-16-4

>  <URL> (1,424)
http://www.selleckchem.com/products/PD-128907.html

$$$$
(R)-Nepicastat HCL(RS-25560-198).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,425)
1425

>  <Formula> (1,425)
C14H16ClF2N3S

>  <MolWeight> (1,425)
331.8117464

>  <Cat> (1,425)
S4926

>  <Name> (1,425)
(R)-Nepicastat HCl

>  <Synonyms> (1,425)
RS-25560-198 HCl

>  <Target> (1,425)
Hydroxylase

>  <Form> (1,425)
Hydrochloride

>  <CAS> (1,425)
195881-94-8

>  <URL> (1,425)
http://www.selleckchem.com/products/r-nepicastat-hcl.html

$$$$
Disopyramide Phosphate.cdx
csChFnd80/03291913072D

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 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,426)
1426

>  <Formula> (1,426)
C21H32N3O5P

>  <MolWeight> (1,426)
437.469641

>  <Cat> (1,426)
S4143

>  <Name> (1,426)
Pentoxyverine Citrate

>  <Synonyms> (1,426)
Carbetapentane Citrate

>  <Target> (1,426)
AChR

>  <Form> (1,426)
Citrate

>  <CAS> (1,426)
23142-01-0

>  <URL> (1,426)
http://www.selleckchem.com/products/pentoxyverine-carbetapentane-citrate.html

$$$$
levobupivacaine hydrochloride.cdx
csChFnd80/03291913072D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,427)
1427

>  <Formula> (1,427)
C18H29ClN2O

>  <MolWeight> (1,427)
324.88866

>  <Cat> (1,427)
S4061

>  <Name> (1,427)
Levobupivacaine HCl

>  <Synonyms> (1,427)
N/A

>  <Target> (1,427)
Sodium Channel

>  <Form> (1,427)
Hydrochloride

>  <CAS> (1,427)
27262-48-2

>  <URL> (1,427)
http://www.selleckchem.com/products/lvobupivacaine-hcl.html

$$$$
Ketorolac.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,428)
1428

>  <Formula> (1,428)
C15H13NO3

>  <MolWeight> (1,428)
255.26862

>  <Cat> (1,428)
S1646

>  <Name> (1,428)
Ketorolac

>  <Synonyms> (1,428)
N/A

>  <Target> (1,428)
COX

>  <Form> (1,428)
Free Base

>  <CAS> (1,428)
74103-07-4

>  <URL> (1,428)
http://www.selleckchem.com/products/Ketorolac-Tromethamine(Toradol).html

$$$$
ACILAC (lactulose).cdx
csChFnd80/03291913072D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.5647    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3523    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3523    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5647    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.9854    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,429)
1429

>  <Formula> (1,429)
C12H22O11

>  <MolWeight> (1,429)
342.29648

>  <Cat> (1,429)
S1511

>  <Name> (1,429)
Lactulose

>  <Synonyms> (1,429)
N/A

>  <Target> (1,429)
Others

>  <Form> (1,429)
Free Base

>  <CAS> (1,429)
4618-18-2

>  <URL> (1,429)
http://www.selleckchem.com/products/Lactulose(Enulose).html

$$$$
WAY 100635 meleate.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,430)
1430

>  <Formula> (1,430)
C29H38N4O6

>  <MolWeight> (1,430)
538.63522

>  <Cat> (1,430)
S2663

>  <Name> (1,430)
WAY-100635 Maleate

>  <Synonyms> (1,430)
N/A

>  <Target> (1,430)
5-HT Receptor

>  <Form> (1,430)
Maleate

>  <CAS> (1,430)
1092679-51-0

>  <URL> (1,430)
http://www.selleckchem.com/products/way-100635.html

$$$$
PF-2341066.cdx
csChFnd80/03291913072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.0957    4.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957    4.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 14 18  1  0  0  0  0
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 22 23  2  0  0  0  0
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 29 24  1  0  0  0  0
  9 30  1  1  0  0  0
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M  END
>  <Mol_ID> (1,431)
1431

>  <Formula> (1,431)
C21H22Cl2FN5O

>  <MolWeight> (1,431)
450.3366832

>  <Cat> (1,431)
S1068

>  <Name> (1,431)
Crizotinib (PF-02341066)

>  <Synonyms> (1,431)
N/A 

>  <Target> (1,431)
c-Met, ALK

>  <Form> (1,431)
Free Base

>  <CAS> (1,431)
877399-52-5, 877399-53-6 (acetate)

>  <URL> (1,431)
http://www.selleckchem.com/products/PF-2341066.html

$$$$
Eltrombopag diethanolamine salt.cdx
csChFnd80/03291913072D

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    9.9779    8.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1904    9.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3986    8.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2526    7.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2696    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4820    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4820    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6902    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9027    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,432)
1432

>  <Formula> (1,432)
C29H36N6O6

>  <MolWeight> (1,432)
564.63274

>  <Cat> (1,432)
S2229

>  <Name> (1,432)
Eltrombopag olamine

>  <Synonyms> (1,432)
SB-497115-GR, SB497115

>  <Target> (1,432)
Thrombin

>  <Form> (1,432)
diolamine

>  <CAS> (1,432)
496775-62-3

>  <URL> (1,432)
http://www.selleckchem.com/products/Eltrombopag-SB-497115-GR.html

$$$$
S4059.cdx
csChFnd80/03291913072D

 15 12  0  0  0  0  0  0  0  0999 V2000
    1.9005    3.5843    0.0000 Fe  0  6  0  0  0  0  0  0  0  0  0  0
    1.9005    4.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    2.1843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969    4.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9170    2.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170    4.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9446    5.4982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    5.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422    1.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186    1.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2734    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,433)
1433

>  <Formula> (1,433)
C5FeN6Na2O

>  <MolWeight> (1,433)
261.91764

>  <Cat> (1,433)
S4059

>  <Name> (1,433)
Sodium Nitroprusside

>  <Synonyms> (1,433)
N/A

>  <Target> (1,433)
Others

>  <Form> (1,433)
Fe complex

>  <CAS> (1,433)
14402-89-2

>  <URL> (1,433)
http://www.selleckchem.com/products/sodium-nitroprusside.html

$$$$
Sertaconazole nitrate.cdx
csChFnd80/03291913072D

 31 33  0  0  0  0  0  0  0  0999 V2000
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   12.0038    3.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,434)
1434

>  <Formula> (1,434)
C20H16Cl3N3O4S

>  <MolWeight> (1,434)
500.78274

>  <Cat> (1,434)
S3161

>  <Name> (1,434)
Sertaconazole nitrate

>  <Synonyms> (1,434)
FI-7045

>  <Target> (1,434)
Antifection

>  <Form> (1,434)
Nitrate

>  <CAS> (1,434)
99592-39-9

>  <URL> (1,434)
http://www.selleckchem.com/products/sertaconazole-nitrate.html

$$$$
S4503.cdx
csChFnd80/03291913072D

 31 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,435)
1435

>  <Formula> (1,435)
C18H32CaN2O10

>  <MolWeight> (1,435)
476.53208

>  <Cat> (1,435)
S4503

>  <Name> (1,435)
Calcium D-Panthotenate

>  <Synonyms> (1,435)
D-Pantothenic Acid Calcium

>  <Target> (1,435)
Vitamin

>  <Form> (1,435)
Free Base

>  <CAS> (1,435)
137-08-6

>  <URL> (1,435)
http://www.selleckchem.com/products/calcium-d-panthotenate.html

$$$$
Gossypol-a ceticacid.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,436)
1436

>  <Formula> (1,436)
C32H34O10

>  <MolWeight> (1,436)
578.60636

>  <Cat> (1,436)
S2303

>  <Name> (1,436)
gossypol-Acetic acid

>  <Synonyms> (1,436)
Pogosin, AT101

>  <Target> (1,436)
Dehydrogenase

>  <Form> (1,436)
Acetate

>  <CAS> (1,436)
12542-36-8

>  <URL> (1,436)
http://www.selleckchem.com/products/Gossypol.html

$$$$
S1096-JNJ26481585.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,437)
1437

>  <Formula> (1,437)
C21H28Cl2N6O2

>  <MolWeight> (1,437)
467.39202

>  <Cat> (1,437)
S1096

>  <Name> (1,437)
Quisinostat (JNJ-26481585) 2HCl

>  <Synonyms> (1,437)
N/A

>  <Target> (1,437)
HDAC

>  <Form> (1,437)
Dihydrochloride

>  <CAS> (1,437)
875320-31-3

>  <URL> (1,437)
http://www.selleckchem.com/products/JNJ-26481585.html

$$$$
BMS-599626 (AC480).cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,438)
1438

>  <Formula> (1,438)
C27H27FN8O3

>  <MolWeight> (1,438)
530.5534832

>  <Cat> (1,438)
S1056

>  <Name> (1,438)
AC480 (BMS-599626)

>  <Synonyms> (1,438)
N/A

>  <Target> (1,438)
HER2

>  <Form> (1,438)
Free Base

>  <CAS> (1,438)
714971-09-2

>  <URL> (1,438)
http://www.selleckchem.com/products/BMS-599626.html

$$$$
6-Mercaptopurine monohydrate.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,439)
1439

>  <Formula> (1,439)
C5H6N4OS

>  <MolWeight> (1,439)
170.19234

>  <Cat> (1,439)
S4504

>  <Name> (1,439)
6-Mercaptopurine (6-MP) Monohydrate

>  <Synonyms> (1,439)
N/A

>  <Target> (1,439)
DNA/RNA Synthesis

>  <Form> (1,439)
Monohydrate

>  <CAS> (1,439)
6112-76-1

>  <URL> (1,439)
http://www.selleckchem.com/products/6-mercaptopurine-6-mp-monohydrate.html

$$$$
S1263.cdx
csChFnd80/03291913072D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4234    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 31  1  0  0  0  0
  7 32  3  0  0  0  0
M  END
>  <Mol_ID> (1,440)
1440

>  <Formula> (1,440)
C22H18Cl2N8

>  <MolWeight> (1,440)
465.33792

>  <Cat> (1,440)
S1263

>  <Name> (1,440)
CHIR-99021 (CT99021)

>  <Synonyms> (1,440)
N/A

>  <Target> (1,440)
GSK-3

>  <Form> (1,440)
Free Base

>  <CAS> (1,440)
252917-06-9

>  <URL> (1,440)
http://www.selleckchem.com/products/CHIR-99021.html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/03291913072D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,441)
1441

>  <Formula> (1,441)
C32H37NO8

>  <MolWeight> (1,441)
563.63808

>  <Cat> (1,441)
S1238

>  <Name> (1,441)
Tamoxifen

>  <Synonyms> (1,441)
10540-29-1

>  <Target> (1,441)
Estrogen/progestogen Receptor

>  <Form> (1,441)
Free Base

>  <CAS> (1,441)
ICI 46474

>  <URL> (1,441)
http://www.selleckchem.com/products/Nolvadex.html

$$$$
Vinblastine sulfate.cdx
csChFnd80/03291913072D

 67 74  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,442)
1442

>  <Formula> (1,442)
C46H60N4O13S

>  <MolWeight> (1,442)
909.0526

>  <Cat> (1,442)
S4505

>  <Name> (1,442)
Vinblastine sulfate

>  <Synonyms> (1,442)
NSC49842

>  <Target> (1,442)
Microtubule Associated

>  <Form> (1,442)
Free Base

>  <CAS> (1,442)
143-67-9

>  <URL> (1,442)
http://www.selleckchem.com/products/vinblastine-sulfate.html

$$$$
Acetazolamide.cdx
csChFnd80/03291913072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.7037    1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.9301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689    1.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3291    2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    3.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
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  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,443)
1443

>  <Formula> (1,443)
C4H6N4O3S2

>  <MolWeight> (1,443)
222.24544

>  <Cat> (1,443)
S4506

>  <Name> (1,443)
Acetazolamide

>  <Synonyms> (1,443)
Diamox

>  <Target> (1,443)
Carbonic Anhydrase

>  <Form> (1,443)
Free Base

>  <CAS> (1,443)
59-66-5

>  <URL> (1,443)
http://www.selleckchem.com/products/acetazolamide.html

$$$$
2,2,2-Tribromoethanol.cdx
csChFnd80/03291913072D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,444)
1444

>  <Formula> (1,444)
C2H3Br3O

>  <MolWeight> (1,444)
282.75662

>  <Cat> (1,444)
S4508

>  <Name> (1,444)
2,2,2-Tribromoethanol

>  <Synonyms> (1,444)
TBE, Tribromoethanol

>  <Target> (1,444)
Others

>  <Form> (1,444)
Free Base

>  <CAS> (1,444)
75-80-9

$$$$
17-Hydroxyprogesterone.cdx
csChFnd80/03291913072D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,445)
1445

>  <Formula> (1,445)
C21H30O3

>  <MolWeight> (1,445)
330.4611

>  <Cat> (1,445)
S4507

>  <Name> (1,445)
17-Hydroxyprogesterone

>  <Synonyms> (1,445)
N/A

>  <Target> (1,445)
Estrogen/progestogen Receptor

>  <Form> (1,445)
Free Base

>  <CAS> (1,445)
68-96-2

>  <URL> (1,445)
http://www.selleckchem.com/products/17-hydroxyprogesterone.html

$$$$
Chloroxylenol.cdx
csChFnd80/03291913072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  5  6  2  0  0  0  0
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  2  7  1  0  0  0  0
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  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,446)
1446

>  <Formula> (1,446)
C8H9ClO

>  <MolWeight> (1,446)
156.60946

>  <Cat> (1,446)
S4518

>  <Name> (1,446)
Chloroxylenol

>  <Synonyms> (1,446)
N/A

>  <Target> (1,446)
Antifection

>  <Form> (1,446)
Free Base

>  <CAS> (1,446)
88-04-0

>  <URL> (1,446)
http://www.selleckchem.com/products/chloroxylenol.html

$$$$
Cefotaxime sodium.cdx
csChFnd80/03291913072D

 32 33  0  0  0  0  0  0  0  0999 V2000
    9.7458    4.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7458    5.6329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.3343    5.6329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9620    6.3353    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1824    4.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9570    2.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3444    3.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1849    5.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1657    1.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,447)
1447

>  <Formula> (1,447)
C16H16N5NaO7S2

>  <MolWeight> (1,447)
477.44731

>  <Cat> (1,447)
S4517

>  <Name> (1,447)
Cefotaxime sodium

>  <Synonyms> (1,447)
N/A

>  <Target> (1,447)
Antifection

>  <Form> (1,447)
Sodium Salt

>  <CAS> (1,447)
64485-93-4

>  <URL> (1,447)
http://www.selleckchem.com/products/cefotaxime-sodium.html

$$$$
6-Benzylaminopurine.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,448)
1448

>  <Formula> (1,448)
C12H11N5

>  <MolWeight> (1,448)
225.24924

>  <Cat> (1,448)
S4511

>  <Name> (1,448)
6-Benzylaminopurine

>  <Synonyms> (1,448)
N/A

>  <Target> (1,448)
Others

>  <Form> (1,448)
Free Base

>  <CAS> (1,448)
1214-39-7

>  <URL> (1,448)
http://www.selleckchem.com/products/6-benzylaminopurine.html

$$$$
4-Aminobenzoic acid.cdx
csChFnd80/03291913072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,449)
1449

>  <Formula> (1,449)
C7H7NO2

>  <MolWeight> (1,449)
137.13598

>  <Cat> (1,449)
S4510

>  <Name> (1,449)
4-Aminobenzoic acid

>  <Synonyms> (1,449)
para-Aminobenzoic acid

>  <Target> (1,449)
Others

>  <Form> (1,449)
Free Base

>  <CAS> (1,449)
150-13-0

>  <URL> (1,449)
http://www.selleckchem.com/products/4-aminobenzoic-acid.html

$$$$
Fenofibric acid.cdx
csChFnd80/03291913072D

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  2  6  1  0  0  0  0
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M  END
>  <Mol_ID> (1,450)
1450

>  <Formula> (1,450)
C17H15ClO4

>  <MolWeight> (1,450)
318.7516

>  <Cat> (1,450)
S4527

>  <Name> (1,450)
Fenofibric acid

>  <Synonyms> (1,450)
NSC 281318, Trilipix, FNF acid

>  <Form> (1,450)
Free Base

>  <CAS> (1,450)
42017-89-0

>  <URL> (1,450)
http://www.selleckchem.com/products/fenofibric-acid.html

$$$$
Fenbufen.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,451)
1451

>  <Formula> (1,451)
C16H14O3

>  <MolWeight> (1,451)
254.28056

>  <Cat> (1,451)
S4526

>  <Name> (1,451)
Fenbufen

>  <Synonyms> (1,451)
Lederfen, CL-82204

>  <Target> (1,451)
COX

>  <Form> (1,451)
Free Base

>  <CAS> (1,451)
36330-85-5

>  <URL> (1,451)
http://www.selleckchem.com/products/fenbufen.html

$$$$
(-)-MK 801 maleate.cdx
csChFnd80/03291913072D

 25 27  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,452)
1452

>  <Formula> (1,452)
C20H19NO4

>  <MolWeight> (1,452)
337.36916

>  <Cat> (1,452)
S2857

>  <Name> (1,452)
(-)-MK 801 maleate

>  <Synonyms> (1,452)
C13737

>  <Target> (1,452)
GluR

>  <Form> (1,452)
maleate

>  <CAS> (1,452)
121917-57-5

>  <URL> (1,452)
http://www.selleckchem.com/products/--mk-801-maleate.html

$$$$
(-)-MK 801 maleate.cdx
csChFnd80/03291913072D

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  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 10  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  1  0  0  0
 10 20  1  1  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,453)
1453

>  <Formula> (1,453)
C20H19NO4

>  <MolWeight> (1,453)
337.36916

>  <Cat> (1,453)
S2876

>  <Name> (1,453)
(+)-MK 801 maleate

>  <Synonyms> (1,453)
N/A

>  <Target> (1,453)
GluR

>  <Form> (1,453)
maleate

>  <CAS> (1,453)
77086-22-7

>  <URL> (1,453)
http://www.selleckchem.com/products/mk-801-maleate.html

$$$$
Pentamidine isethionate.cdx
csChFnd80/03291913072D

 39 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    9.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    9.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2873    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    9.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    9.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    9.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5619    7.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    6.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7785    9.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    6.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    5.5344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0562    0.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4853    0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9143    1.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9977    2.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3977    0.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9830    0.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1996    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4121    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6245    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412    1.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9245    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3245    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  2  0  0  0  0
M  END
>  <Mol_ID> (1,454)
1454

>  <Formula> (1,454)
C23H36N4O10S2

>  <MolWeight> (1,454)
592.68274

>  <Cat> (1,454)
S4007

>  <Name> (1,454)
Pentamidine isethionate

>  <Synonyms> (1,454)
N/A

>  <Target> (1,454)
Others

>  <Form> (1,454)
Free Base

>  <CAS> (1,454)
140-64-7

>  <URL> (1,454)
http://www.selleckchem.com/products/pentamidine-isethionate.html

$$$$
Esomeprazole sodium.cdx
csChFnd80/03291913072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.5921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.4595    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    9.0884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    1.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1884    2.4553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884    2.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1884    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4908    6.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2860    6.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6860    6.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6836    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,455)
1455

>  <Formula> (1,455)
C17H18N3NaO3S

>  <MolWeight> (1,455)
367.39789

>  <Cat> (1,455)
S2233

>  <Name> (1,455)
Esomeprazole sodium

>  <Synonyms> (1,455)
N/A

>  <Target> (1,455)
ATPase

>  <Form> (1,455)
Sodium salt

>  <CAS> (1,455)
161796-78-7

>  <URL> (1,455)
http://www.selleckchem.com/products/esomeprazole-sodium.html

$$$$
NEXIUM (esomeprazole magnesium).cdx
csChFnd80/03291913072D

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.4165    6.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    6.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6123    2.7117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9818    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450    4.6735    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   10.6818    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0818    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7818    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0818    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7793    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1745    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1248    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1248    6.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    5.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    6.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    8.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7579    8.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7579    5.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    9.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9166    8.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083    7.4412    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
   12.5001    8.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083    6.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3538    9.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9844    9.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2844    8.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2212    7.5694    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   10.2844   11.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8844   11.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1844    9.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8844    8.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1868   12.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7868   12.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5731    6.2454    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 30 34  1  0  0  0  0
 25 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 41  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (1,456)
1456

>  <Formula> (1,456)
C34H36MgN6O6S2

>  <MolWeight> (1,456)
713.12124

>  <Cat> (1,456)
S1743

>  <Name> (1,456)
NEXIUM (esomeprazole magnesium)

>  <Synonyms> (1,456)
N/A

>  <Target> (1,456)
Proton Pump

>  <Form> (1,456)
Magnesium salt

>  <CAS> (1,456)
161973-10-0

>  <URL> (1,456)
http://www.selleckchem.com/products/nexium-esomeprazole-magnesium.html

$$$$
i-Inositol.cdx
csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  6  8  1  1  0  0  0
  5  9  1  1  0  0  0
  3 10  1  1  0  0  0
  2 11  1  6  0  0  0
  4 12  1  6  0  0  0
M  END
>  <Mol_ID> (1,457)
1457

>  <Formula> (1,457)
C6H12O6

>  <MolWeight> (1,457)
180.15588

>  <Cat> (1,457)
S4530

>  <Name> (1,457)
i-Inositol

>  <Synonyms> (1,457)
myo-inositol

>  <Target> (1,457)
Others

>  <Form> (1,457)
Free Base

>  <CAS> (1,457)
87-89-8

>  <URL> (1,457)
http://www.selleckchem.com/products/i-inositol.html

$$$$
Furazolidone.cdx
csChFnd80/03291913072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.9282    2.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745    2.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742    4.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1836    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906    3.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5733    4.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5638    2.9338    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2473    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0528    1.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4536    4.0081    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0317    0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    2.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567    0.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,458)
1458

>  <Formula> (1,458)
C8H7N3O5

>  <MolWeight> (1,458)
225.15828

>  <Cat> (1,458)
S4528

>  <Name> (1,458)
Furazolidone

>  <Synonyms> (1,458)
N/A

>  <Target> (1,458)
Antifection

>  <Form> (1,458)
Free Base

>  <CAS> (1,458)
67-45-8

>  <URL> (1,458)
http://www.selleckchem.com/products/furazolidone.html

$$$$

csChFnd80/03291913072D

 20 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9710   28.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2488   28.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1099   18.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   18.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
  1  2  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,459)
1459

>  <Formula> (1,459)
C6H13Li3O11

>  <MolWeight> (1,459)
281.98382

>  <Cat> (1,459)
S4519

>  <Name> (1,459)
Citric acid trilithium salt tetrahydrate

>  <Synonyms> (1,459)
Trilithium citrate tetrahydrate, Lithium citrate tribasic tetrahydrate

>  <Target> (1,459)
Others

>  <Form> (1,459)
Free Base

>  <CAS> (1,459)
6080-58-6

>  <URL> (1,459)
http://www.selleckchem.com/products/citric-acid-trilithium-salt-tetrahydrate.html

$$$$
4-Aminoantipyrine.cdx
csChFnd80/03291913072D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4537    4.2097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297    5.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804    5.0510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    6.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457    6.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    4.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276    7.5039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    7.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,460)
1460

>  <Formula> (1,460)
C11H13N3O

>  <MolWeight> (1,460)
203.24042

>  <Cat> (1,460)
S4509

>  <Name> (1,460)
4-Aminoantipyrine

>  <Synonyms> (1,460)
Ampyrone, NSC 60242, Metapirazone, Solnapyrin-A, Solvapyrin-A, Minoazophene, Aminoazophene, Aminoanti

>  <Target> (1,460)
Orhers

>  <Form> (1,460)
Free Base

>  <CAS> (1,460)
30505

>  <URL> (1,460)
http://www.selleckchem.com/products/4-aminoantipyrine.html

$$$$
Ethylparaben.cdx
csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,461)
1461

>  <Formula> (1,461)
C9H10O3

>  <MolWeight> (1,461)
166.1739

>  <Cat> (1,461)
S4525

>  <Name> (1,461)
Ethylparaben

>  <Synonyms> (1,461)
Ethyl parahydroxybenzoate, Ethyl 4-hydroxybenzoate

>  <Target> (1,461)
Antifection

>  <Form> (1,461)
Free Base

>  <CAS> (1,461)
120-47-8

>  <URL> (1,461)
http://www.selleckchem.com/products/ethylparaben.html

$$$$
Iopamidol.cdx
csChFnd80/03291913072D

 31 31  0  0  0  0  0  0  0  0999 V2000
    6.0623    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    8.4001    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2001    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.2001    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    6.3002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    8.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6997    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5496    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    9.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  6  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,462)
1462

>  <Formula> (1,462)
C17H22I3N3O8

>  <MolWeight> (1,462)
777.08529

>  <Cat> (1,462)
S4532

>  <Name> (1,462)
Iopamidol

>  <Synonyms> (1,462)
Iopamiro, Isovue, Iopamiron, Niopam, Solutrast

>  <Target> (1,462)
Others

>  <Form> (1,462)
Free Base

>  <CAS> (1,462)
60166-93-0

>  <URL> (1,462)
http://www.selleckchem.com/products/iopamidol.html

$$$$
Nitrofurantoin.cdx
csChFnd80/03291913072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6116    2.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338    2.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561    0.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    3.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915    1.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852    0.6583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    4.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433    5.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    4.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029    6.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2674    5.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5738    6.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6590    5.4267    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5015    6.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2217    4.1448    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,463)
1463

>  <Formula> (1,463)
C8H6N4O5

>  <MolWeight> (1,463)
238.15704

>  <Cat> (1,463)
S4536

>  <Name> (1,463)
Nitrofurantoin

>  <Synonyms> (1,463)
Macrodantin, Furadantine, Furadonine

>  <Target> (1,463)
Antifection

>  <Form> (1,463)
Free Base

>  <CAS> (1,463)
67-20-9

>  <URL> (1,463)
http://www.selleckchem.com/products/nitrofurantoin.html

$$$$
Dehydroacetic acid.cdx
csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,464)
1464

>  <Formula> (1,464)
C8H8O4

>  <MolWeight> (1,464)
168.14672

>  <Cat> (1,464)
S4522

>  <Name> (1,464)
Dehydroacetic acid

>  <Synonyms> (1,464)
Biocide 470F, Methylacetopyronone

>  <Target> (1,464)
Antifection

>  <Form> (1,464)
Free Base

>  <CAS> (1,464)
520-45-6

>  <URL> (1,464)
http://www.selleckchem.com/products/dehydroacetic-acid.html

$$$$
Acetylleucine.cdx
csChFnd80/03291913072D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (1,465)
1465

>  <Formula> (1,465)
C8H15NO3

>  <MolWeight> (1,465)
173.2096

>  <Cat> (1,465)
S4514

>  <Name> (1,465)
Acetylleucine

>  <Synonyms> (1,465)
N-acetyl-L-leucine

>  <Target> (1,465)
Others

>  <Form> (1,465)
Free Base

>  <CAS> (1,465)
99-15-0

>  <URL> (1,465)
http://www.selleckchem.com/products/acetylleucine.html

$$$$
Aceglutamide.cdx
csChFnd80/03291913072D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8382    3.4913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6296    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    2.1110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    3.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    1.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    5.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2724    3.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    2.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,466)
1466

>  <Formula> (1,466)
C7H12N2O4

>  <MolWeight> (1,466)
188.18118

>  <Cat> (1,466)
S4512

>  <Name> (1,466)
Aceglutamide

>  <Synonyms> (1,466)
¦Á-N-Acetyl-L-glutamine, N2-Acetylglutamine

>  <Target> (1,466)
Others

>  <Form> (1,466)
Free Base

>  <CAS> (1,466)
2490-97-3

>  <URL> (1,466)
http://www.selleckchem.com/products/aceglutamide.html

$$$$
Bucetin.cdx
csChFnd80/03291913072D

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,467)
1467

>  <Formula> (1,467)
C12H17NO3

>  <MolWeight> (1,467)
223.26828

>  <Cat> (1,467)
S4554

>  <Name> (1,467)
Bucetin

>  <Synonyms> (1,467)
N/A

>  <Target> (1,467)
Others

>  <Form> (1,467)
Free Base

>  <CAS> (1,467)
1083-57-4

>  <URL> (1,467)
http://www.selleckchem.com/products/bucetin.html

$$$$
Bithionol.cdx
csChFnd80/03291913072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6453    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    4.1791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    2.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    3.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    5.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2129    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    0.0199    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5058    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    5.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5081    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182    4.1808    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,468)
1468

>  <Formula> (1,468)
C12H6Cl4O2S

>  <MolWeight> (1,468)
356.05184

>  <Cat> (1,468)
S4552

>  <Name> (1,468)
Bithionol

>  <Synonyms> (1,468)
Actamer

>  <Target> (1,468)
cAMP

>  <Form> (1,468)
Free Base

>  <CAS> (1,468)
97-18-7

>  <URL> (1,468)
http://www.selleckchem.com/products/bithionol.html

$$$$
Resorcinol.cdx
csChFnd80/03291913072D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4183    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    2.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,469)
1469

>  <Formula> (1,469)
C6H6O2

>  <MolWeight> (1,469)
110.11064

>  <Cat> (1,469)
S4579

>  <Name> (1,469)
Resorcinol

>  <Synonyms> (1,469)
m-dihydroxybenzene, 3-hydroxyphenol

>  <Target> (1,469)
Antifection

>  <Form> (1,469)
Free Base

>  <CAS> (1,469)
108-46-3

>  <URL> (1,469)
http://www.selleckchem.com/products/resorcinol.html

$$$$
Aminoguanidine (hydrochloride).cdx
csChFnd80/03291913072D

  6  4  0  0  0  0  0  0  0  0999 V2000
    2.4247    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.5235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,470)
1470

>  <Formula> (1,470)
CH7ClN4

>  <MolWeight> (1,470)
110.54608

>  <Cat> (1,470)
S4548

>  <Name> (1,470)
Aminoguanidine (hydrochloride)

>  <Synonyms> (1,470)
Pimagedine, Guanyl hydrazine, Hydrazinecarboximidamide, Imino semicarbazide, Monoaminoguanidine

>  <Target> (1,470)
Others

>  <Form> (1,470)
hydrochloride

>  <CAS> (1,470)
1937-19-5

>  <URL> (1,470)
http://www.selleckchem.com/products/aminoguanidine-hydrochloride.html

$$$$
Diethylcarbamazine (citrate).cdx
csChFnd80/03291913072D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.6248    2.6912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    1.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991    3.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    2.6914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    4.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    2.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    3.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629    0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4739    2.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8082    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2330    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0206    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6579    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8703    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2330    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6579    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0828    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8703    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,471)
1471

>  <Formula> (1,471)
C16H29N3O8

>  <MolWeight> (1,471)
391.41676

>  <Cat> (1,471)
S4564

>  <Name> (1,471)
Diethylcarbamazine (citrate)

>  <Synonyms> (1,471)
N/A

>  <Target> (1,471)
Antifection

>  <Form> (1,471)
Free Base

>  <CAS> (1,471)
1642-54-2

>  <URL> (1,471)
http://www.selleckchem.com/products/diethylcarbamazine-citrate.html

$$$$
Danthron.cdx
csChFnd80/03291913072D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4399    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  9 13  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,472)
1472

>  <Formula> (1,472)
C14H8O4

>  <MolWeight> (1,472)
240.21092

>  <Cat> (1,472)
S4561

>  <Name> (1,472)
Danthron

>  <Synonyms> (1,472)
chrysazin, Antrapurol

>  <Target> (1,472)
Others

>  <Form> (1,472)
Free Base

>  <CAS> (1,472)
117-10-2

>  <URL> (1,472)
http://www.selleckchem.com/products/danthron.html

$$$$
Trihexyphenidyl (hydrochloride).cdx
csChFnd80/03291913072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.0702    3.6253    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7702    4.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3702    2.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552    4.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    2.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1728    4.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743    6.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    1.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427    3.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8831    6.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7849    7.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782    1.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    4.3268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864    7.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740    0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    5.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    3.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    6.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    5.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7420    0.5961    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,473)
1473

>  <Formula> (1,473)
C20H32ClNO

>  <MolWeight> (1,473)
337.92718

>  <Cat> (1,473)
S4542

>  <Name> (1,473)
Trihexyphenidyl hydrochloride

>  <Synonyms> (1,473)
Benzhexol hydrochloride, Artane hydrochloride

>  <Target> (1,473)
AChR

>  <Form> (1,473)
hydrochloride

>  <CAS> (1,473)
52-49-3

>  <URL> (1,473)
http://www.selleckchem.com/products/trihexyphenidyl-hydrochloride.html

$$$$
Trimetazidine (dihydrochloride).cdx
csChFnd80/03291913072D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.2683    4.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571    4.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819    4.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4773    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    2.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594    6.3060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6909    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750    0.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730    7.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9022    2.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6863    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753    8.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504    8.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1158    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640    9.1060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   11.9957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,474)
1474

>  <Formula> (1,474)
C14H24Cl2N2O3

>  <MolWeight> (1,474)
339.25796

>  <Cat> (1,474)
S4543

>  <Name> (1,474)
Trimetazidine dihydrochloride

>  <Synonyms> (1,474)
Yoshimilon, Kyurinett, Vastarel F

>  <Target> (1,474)
Others

>  <Form> (1,474)
Dihydrochloride

>  <CAS> (1,474)
13171-25-0

>  <URL> (1,474)
http://www.selleckchem.com/products/trimetazidine-dihydrochloride.html

$$$$
Pantoprazole sodium.cdx
csChFnd80/03291913072D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.1061    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    3.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055    3.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    1.3806    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.9055    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2406    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6358    2.5289    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4788    3.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    3.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7384    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    1.8346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6864    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5413    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5673    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    4.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    3.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,475)
1475

>  <Formula> (1,475)
C16H14F2N3NaO4S

>  <MolWeight> (1,475)
405.3516364

>  <Cat> (1,475)
S4538

>  <Name> (1,475)
Pantoprazole sodium

>  <Synonyms> (1,475)
SKF96022 sodium, BY-1023 sodium

>  <Target> (1,475)
Proton Pump

>  <Form> (1,475)
Free Base

>  <CAS> (1,475)
138786-67-1

>  <URL> (1,475)
http://www.selleckchem.com/products/pantoprazole-sodium.html

$$$$
Salicylic acid.cdx
csChFnd80/03291913072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,476)
1476

>  <Formula> (1,476)
C7H6O3

>  <MolWeight> (1,476)
138.12074

>  <Cat> (1,476)
S4539

>  <Name> (1,476)
Salicylic acid

>  <Synonyms> (1,476)
2-Hydroxybenzoic acid

>  <Target> (1,476)
COX

>  <Form> (1,476)
Free Base

>  <CAS> (1,476)
69-72-7

>  <URL> (1,476)
http://www.selleckchem.com/products/salicylic-acid.html

$$$$
Methylene Blue.cdx
csChFnd80/03291913072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0477    3.0335    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,477)
1477

>  <Formula> (1,477)
C16H18ClN3S

>  <MolWeight> (1,477)
319.85222

>  <Cat> (1,477)
S4535

>  <Name> (1,477)
Methylene Blue

>  <Synonyms> (1,477)
Basic Blue 9, Tetramethylthionine chloride, methylthioninium chloride, CI-52015

>  <Target> (1,477)
Others

>  <Form> (1,477)
Free Base

>  <CAS> (1,477)
61-73-4

>  <URL> (1,477)
http://www.selleckchem.com/products/methylene-blue.html

$$$$
Idramantone.cdx
csChFnd80/03291913072D

 12 14  0  0  0  0  0  0  0  0999 V2000
    1.3305    1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    2.1348    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0601    4.1540    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8689    2.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    3.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0737    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689    3.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935    4.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,478)
1478

>  <Formula> (1,478)
C10H14O2

>  <MolWeight> (1,478)
166.21696

>  <Cat> (1,478)
S4529

>  <Name> (1,478)
Idramantone

>  <Synonyms> (1,478)
Kemantane, 5-Hydroxy-2-adamantanone

>  <Target> (1,478)
Immunology & Inflammation related

>  <Form> (1,478)
Free Base

>  <CAS> (1,478)
20098-14-0

>  <URL> (1,478)
http://www.selleckchem.com/products/idramantone.html

$$$$
Carsalam.cdx
csChFnd80/03291913072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4043    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    2.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    2.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    0.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    2.1325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    4.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,479)
1479

>  <Formula> (1,479)
C8H5NO3

>  <MolWeight> (1,479)
163.1302

>  <Cat> (1,479)
S4555

>  <Name> (1,479)
Carsalam

>  <Synonyms> (1,479)
Carbonylsalicylamide

>  <Target> (1,479)
Antifection

>  <Form> (1,479)
Free Base

>  <CAS> (1,479)
2037-95-8

>  <URL> (1,479)
http://www.selleckchem.com/products/carsalam.html

$$$$
S4571 Hexylresorcinol.cdx
csChFnd80/03291913072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6570    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    3.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952    1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082    2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7201    1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9325    2.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,480)
1480

>  <Formula> (1,480)
C12H18O2

>  <MolWeight> (1,480)
194.27012

>  <Cat> (1,480)
S4571

>  <Name> (1,480)
Hexylresorcinol

>  <Synonyms> (1,480)
4-Hexylresorcinol

>  <Target> (1,480)
Tyrosinase

>  <Form> (1,480)
Free Base

>  <CAS> (1,480)
136-77-6

>  <URL> (1,480)
http://www.selleckchem.com/products/hexylresorcinol.html

$$$$

csChFnd80/03291913072D

 32 33  0  0  0  0  0  0  0  0999 V2000
   13.1579    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9605    2.8089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1498    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3836    2.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7262    2.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9765    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9321    0.0008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5810    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7225    0.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5246    2.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1983    4.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5819    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7822    2.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5088    0.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2985    2.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2141    6.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0095    3.8854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.7651    1.7461    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8441    3.6511    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2823    0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4068    6.9597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6082    6.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4230    8.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8300    6.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6448    9.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8463    8.3391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0728    9.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2822    8.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5080    8.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.9671    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.9671    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,481)
1481

>  <Formula> (1,481)
C22H28Cl2F3N3OS

>  <MolWeight> (1,481)
510.4434296

>  <Cat> (1,481)
S4569

>  <Name> (1,481)
Fluphenazine (dihydrochloride)

>  <Synonyms> (1,481)
Prolixin

>  <Target> (1,481)
Dopamine Receptor

>  <Form> (1,481)
dihydrochloride

>  <CAS> (1,481)
146-56-5

>  <URL> (1,481)
http://www.selleckchem.com/products/fluphenazine-dihydrochloride.html

$$$$
S4566 DL-Panthenol.cdx
csChFnd80/03291913072D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.3124    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,482)
1482

>  <Formula> (1,482)
C9H19NO4

>  <MolWeight> (1,482)
205.25146

>  <Cat> (1,482)
S4566

>  <Name> (1,482)
DL-Panthenol

>  <Synonyms> (1,482)
DL-Pantothenol, DL-Pantothenyl alcohol

>  <Target> (1,482)
Others

>  <Form> (1,482)
Free Base

>  <CAS> (1,482)
16485-10-2

>  <URL> (1,482)
http://www.selleckchem.com/products/dl-panthenol.html

$$$$
S4565 Diiodohydroxyquinoline.cdx
csChFnd80/03291913072D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6213    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    3.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373    1.3791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    4.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    2.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    3.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    5.5870    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4099    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,483)
1483

>  <Formula> (1,483)
C9H5I2NO

>  <MolWeight> (1,483)
396.95104

>  <Cat> (1,483)
S4565

>  <Name> (1,483)
Diiodohydroxyquinoline

>  <Synonyms> (1,483)
Iodoquinol

>  <Target> (1,483)
Antifection

>  <Form> (1,483)
Free Base

>  <CAS> (1,483)
83-73-8

>  <URL> (1,483)
http://www.selleckchem.com/products/diiodohydroxyquinoline.html

$$$$
S4559 Cloxiquine.cdx
csChFnd80/03291913072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,484)
1484

>  <Formula> (1,484)
C9H6ClNO

>  <MolWeight> (1,484)
179.60304

>  <Cat> (1,484)
S4559

>  <Name> (1,484)
Cloxiquine

>  <Synonyms> (1,484)
5-Chloro-8-quinolinol, Dermofungin|

>  <Target> (1,484)
Antifection

>  <Form> (1,484)
Free Base

>  <CAS> (1,484)
130-16-5

>  <URL> (1,484)
http://www.selleckchem.com/products/cloxiquine.html

$$$$
S4558 Citiolone.cdx
csChFnd80/03291913072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650    0.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129    2.1644    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.4131    2.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191    3.3090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027    0.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0134    3.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196    4.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016    1.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,485)
1485

>  <Formula> (1,485)
C6H9NO2S

>  <MolWeight> (1,485)
159.20616

>  <Cat> (1,485)
S4558

>  <Name> (1,485)
Citiolone

>  <Synonyms> (1,485)
N/A

>  <Target> (1,485)
Others

>  <Form> (1,485)
Free Base

>  <CAS> (1,485)
1195-16-0

>  <URL> (1,485)
http://www.selleckchem.com/products/citiolone.html

$$$$
S4556 Carzenide.cdx
csChFnd80/03291913072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.4038    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944    3.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109    3.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038    1.4001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979    4.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245    4.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    5.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    7.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    7.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    7.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,486)
1486

>  <Formula> (1,486)
C7H7NO4S

>  <MolWeight> (1,486)
201.19978

>  <Cat> (1,486)
S4556

>  <Name> (1,486)
Carzenide

>  <Synonyms> (1,486)
4-Sulfamoylbenzoic acid

>  <Target> (1,486)
Others

>  <Form> (1,486)
Free Base

>  <CAS> (1,486)
138-41-0

>  <URL> (1,486)
http://www.selleckchem.com/products/carzenide.html

$$$$
S4553 Bronopol.cdx
csChFnd80/03291913072D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.3422    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.3523    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3523    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    1.3523    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7146    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    2.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,487)
1487

>  <Formula> (1,487)
C3H6BrNO4

>  <MolWeight> (1,487)
199.98804

>  <Cat> (1,487)
S4553

>  <Name> (1,487)
Bronopol

>  <Synonyms> (1,487)
N/A

>  <Target> (1,487)
Antifection

>  <Form> (1,487)
Free Base

>  <CAS> (1,487)
52-51-7

>  <URL> (1,487)
http://www.selleckchem.com/products/bronopol.html

$$$$
S4516 (+)-Camphor.cdx
csChFnd80/03291913072D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,488)
1488

>  <Formula> (1,488)
C10H16O

>  <MolWeight> (1,488)
152.23344

>  <Cat> (1,488)
S4516

>  <Name> (1,488)
(+)-Camphor

>  <Synonyms> (1,488)
N/A

>  <Target> (1,488)
TRPV

>  <Form> (1,488)
Free Base

>  <CAS> (1,488)
464-49-3

>  <URL> (1,488)
http://www.selleckchem.com/products/camphor.html

$$$$
S4594 Cephalothin.cdx
csChFnd80/03291913072D

 27 28  0  0  0  0  0  0  0  0999 V2000
    8.3513    2.8738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3545    4.2919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5792    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9247    2.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378    4.2835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5671    4.9696    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7366    2.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5792    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347    1.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    5.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7416    4.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9490    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709    0.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7958    0.0797    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5956    4.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1623    2.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057    5.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2333    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3743    2.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    5.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3743    0.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5865    2.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7623    4.2290    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    4.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1811    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,489)
1489

>  <Formula> (1,489)
C16H15N2NaO6S2

>  <MolWeight> (1,489)
418.41987

>  <Cat> (1,489)
S4594

>  <Name> (1,489)
Cephalothin

>  <Synonyms> (1,489)
Cefalotin

>  <Target> (1,489)
Antifection

>  <Form> (1,489)
Free Base

>  <CAS> (1,489)
58-71-9

>  <URL> (1,489)
http://www.selleckchem.com/products/cephalothin.html

$$$$
S4593 Chlormadinone acetate.cdx
csChFnd80/03291913072D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.5829    6.0647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2530    5.6262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3672    4.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6204    7.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2956    7.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2530    4.2135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0109    6.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2384    7.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5926    3.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9502    6.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3448    8.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9702    7.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304    3.5122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8321    5.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    5.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9926    7.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    4.1990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0498    2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241    3.5024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8709    1.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    2.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111    4.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045    4.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4549    1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    3.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    2.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0304    4.9393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370    2.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
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  6  9  1  0  0  0  0
  6 29  1  6  0  0  0
  7 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
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 13 18  1  0  0  0  0
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 14 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  6  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
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 19 23  1  1  0  0  0
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 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,490)
1490

>  <Formula> (1,490)
C23H29ClO4

>  <MolWeight> (1,490)
404.92696

>  <Cat> (1,490)
S4593

>  <Name> (1,490)
Chlormadinone acetate

>  <Synonyms> (1,490)
Gestafortin

>  <Target> (1,490)
Estrogen/progestogen

>  <Form> (1,490)
Free Base

>  <CAS> (1,490)
302-22-7

>  <URL> (1,490)
http://www.selleckchem.com/products/chlormadinone-acetate.html

$$$$
Terpin (hydrate).cdx
csChFnd80/03291913072D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.1758    1.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882    2.1103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116    2.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    3.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014    4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7946    2.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7974    3.4865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1761    3.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2747    4.8026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6230    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  6  0  0  0
M  END
>  <Mol_ID> (1,491)
1491

>  <Formula> (1,491)
C10H22O3

>  <MolWeight> (1,491)
190.27988

>  <Cat> (1,491)
S4577

>  <Name> (1,491)
Terpin (hydrate)

>  <Synonyms> (1,491)
N/A

>  <Target> (1,491)
Others

>  <Form> (1,491)
hydrate

>  <CAS> (1,491)
201256

>  <URL> (1,491)
http://www.selleckchem.com/products/terpin-hydrate.html

$$$$
Xylitol.cdx
csChFnd80/03291913072D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,492)
1492

>  <Formula> (1,492)
C5H12O5

>  <MolWeight> (1,492)
152.14578

>  <Cat> (1,492)
S4546

>  <Name> (1,492)
Xylitol

>  <Synonyms> (1,492)
Adonitol, Ribitol, Xylite, D-Xylitol, Adonite

>  <Target> (1,492)
Others

>  <Form> (1,492)
Free Base

>  <CAS> (1,492)
87-99-0

>  <URL> (1,492)
http://www.selleckchem.com/products/xylitol.html

$$$$
Urethane.cdx
csChFnd80/03291913072D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,493)
1493

>  <Formula> (1,493)
C3H7NO2

>  <MolWeight> (1,493)
89.09318

>  <Cat> (1,493)
S4544

>  <Name> (1,493)
Urethane

>  <Synonyms> (1,493)
Carbamic acid ethyl ester, Ethyl carbamate, Ethylurethane

>  <Target> (1,493)
Others

>  <Form> (1,493)
Free Base

>  <CAS> (1,493)
51-79-6

>  <URL> (1,493)
http://www.selleckchem.com/products/urethane.html

$$$$
S4597 Lercanidipine (hydrochloride).cdx
csChFnd80/03291913072D

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    3.6428    5.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    6.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    7.2724    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0636    6.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8486    4.4701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    7.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2101    6.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2817    8.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    6.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    8.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    9.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   10.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617   11.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609   10.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    9.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   11.4570    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4138   12.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870   10.7487    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    2.4335    4.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4112    6.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9225    7.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0112    8.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8112    6.0620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5112    7.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5112    4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9112    4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6112    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9112    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5113    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8114    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5113    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6112    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0113    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7113    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1112    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8112    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1112    4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7112    4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2950    1.4355    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
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  2  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 15 19  1  0  0  0  0
  3 13  1  0  0  0  0
  5 22  1  0  0  0  0
  1 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 33 38  2  0  0  0  0
 32 33  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
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 39 44  2  0  0  0  0
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 28 30  1  0  0  0  0
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 12 24  1  0  0  0  0
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M  END
>  <Mol_ID> (1,494)
1494

>  <Formula> (1,494)
C36H42ClN3O6

>  <MolWeight> (1,494)
648.18818

>  <Cat> (1,494)
S4597

>  <Name> (1,494)
Lercanidipine (hydrochloride)

>  <Synonyms> (1,494)
Zanidip (hydrochloride), Masnidipine (hydrochloride)

>  <Target> (1,494)
Calcium Channel

>  <Form> (1,494)
hydrochloride

>  <CAS> (1,494)
132866-11-6

>  <URL> (1,494)
http://www.selleckchem.com/products/lercanidipine-hydrochloride.html

$$$$
S4596 Cefixime.cdx
csChFnd80/03291913072D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.6620    2.8119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6698    4.2109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8680    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2673    2.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2687    4.2187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8919    4.9017    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0893    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8680    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    1.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.2086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0985    4.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3017    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0775    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9268    4.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5116    2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5645    3.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846    5.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2992    7.1926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777    6.3736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    7.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0138    8.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3561    8.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3168    5.5657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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 28 29  1  0  0  0  0
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M  END
>  <Mol_ID> (1,495)
1495

>  <Formula> (1,495)
C16H15N5O7S2

>  <MolWeight> (1,495)
453.4496

>  <Cat> (1,495)
S4596

>  <Name> (1,495)
Cefixime

>  <Synonyms> (1,495)
Cefixima, Cefiximum, Cephoral, Cefspan, FR-17027, FK-027, CL-284635

>  <Target> (1,495)
Antifection

>  <Form> (1,495)
Free Base

>  <CAS> (1,495)
79350-37-1

>  <URL> (1,495)
http://www.selleckchem.com/products/cefixime.html

$$$$
S4595 Cefazolin (sodium).cdx
csChFnd80/03291913072D

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    6.0363    4.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5878    2.1305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9976    0.7902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9585    6.2429    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,496)
1496

>  <Formula> (1,496)
C14H13N8NaO4S3

>  <MolWeight> (1,496)
476.48899

>  <Cat> (1,496)
S4595

>  <Name> (1,496)
Cefazolin Sodium

>  <Synonyms> (1,496)
cefazoline sodium, cephazolin sodium, Ancef

>  <Target> (1,496)
Antifection

>  <Form> (1,496)
Sodium Salt

>  <CAS> (1,496)
27164-46-1

>  <URL> (1,496)
http://www.selleckchem.com/products/cefazolin-sodium.html

$$$$
S4591 Nitroxoline.cdx
csChFnd80/03291913072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,497)
1497

>  <Formula> (1,497)
C9H6N2O3

>  <MolWeight> (1,497)
190.15554

>  <Cat> (1,497)
S4591

>  <Name> (1,497)
Nitroxoline

>  <Synonyms> (1,497)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol|5-Nitro-8-hydroxyquinoline

>  <Target> (1,497)
Topoisomerase

>  <Form> (1,497)
Free Base

>  <CAS> (1,497)
4008-48-4

>  <URL> (1,497)
http://www.selleckchem.com/products/nitroxoline.html

$$$$
S4587 Dithranol.cdx
csChFnd80/03291913072D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.9269    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    2.3109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675    4.4709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805    2.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891    3.1357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085    0.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682    4.4709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986    0.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,498)
1498

>  <Formula> (1,498)
C6H10N4

>  <MolWeight> (1,498)
138.1704

>  <Cat> (1,498)
S4587

>  <Name> (1,498)
Pentylenetetrazol

>  <Synonyms> (1,498)
	Pentylenetetrazole, Metrazole, pentetrazol, pentamethylenetetrazol, Corazol, Cardiazol, PTZ

>  <Target> (1,498)
GABA Receptor

>  <Form> (1,498)
Free Base

>  <CAS> (1,498)
54-95-5

>  <URL> (1,498)
http://www.selleckchem.com/products/pentylenetetrazol.html

$$$$
S4586 4-Chloro-DL-phenylalanine.cdx
csChFnd80/03291913072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0591    2.1227    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2715    2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    0.7227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840    2.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    4.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    2.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    2.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    2.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    0.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,499)
1499

>  <Formula> (1,499)
C9H10ClNO2

>  <MolWeight> (1,499)
199.6342

>  <Cat> (1,499)
S4586

>  <Name> (1,499)
4-Chloro-DL-phenylalanine

>  <Synonyms> (1,499)
Fenclonine, PCPA, CP-10188

>  <Target> (1,499)
Hydroxylase

>  <Form> (1,499)
Free Base

>  <CAS> (1,499)
7424-00-2

>  <URL> (1,499)
http://www.selleckchem.com/products/4-chloro-dl-phenylalanine.html

$$$$
S4585 Succinylsulfathiazole.cdx
csChFnd80/03291913072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.6711    7.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3711    8.5190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884    7.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3911    6.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0711    9.7314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5746    7.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497    9.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6129    6.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7025    4.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4621    9.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3015    4.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3006   10.8813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2845    8.6138    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015    3.6364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6464   10.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6338    9.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996    4.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,500)
1500

>  <Formula> (1,500)
C13H13N3O5S2

>  <MolWeight> (1,500)
355.38942

>  <Cat> (1,500)
S4585

>  <Name> (1,500)
Succinylsulfathiazole

>  <Synonyms> (1,500)
Succinylsulphathiazole

>  <Target> (1,500)
Antifection

>  <Form> (1,500)
Free Base

>  <CAS> (1,500)
116-43-8

>  <URL> (1,500)
http://www.selleckchem.com/products/succinylsulfathiazole.html

$$$$
S4584 Butylparaben.cdx
csChFnd80/03291913072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6474    2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6521    0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    2.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    2.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    4.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818    2.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4929    2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7057    2.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9177    2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,501)
1501

>  <Formula> (1,501)
C11H14O3

>  <MolWeight> (1,501)
194.22706

>  <Cat> (1,501)
S4584

>  <Name> (1,501)
Butylparaben

>  <Synonyms> (1,501)
Butyl parahydroxybenzoate, Butyl paraben, Butyl 4-hydroxybenzoate

>  <Target> (1,501)
Antifection

>  <Form> (1,501)
Free Base

>  <CAS> (1,501)
94-26-8

>  <URL> (1,501)
http://www.selleckchem.com/products/butylparaben.html

$$$$
S4583 Butamben.cdx
csChFnd80/03291913072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,502)
1502

>  <Formula> (1,502)
C11H15NO2

>  <MolWeight> (1,502)
193.2423

>  <Cat> (1,502)
S4583

>  <Name> (1,502)
Butamben

>  <Synonyms> (1,502)
Butyl 4-aminobenzoate

>  <Target> (1,502)
Others

>  <Form> (1,502)
Free Base

>  <CAS> (1,502)
94-25-7

>  <URL> (1,502)
http://www.selleckchem.com/products/butamben.html

$$$$
S4580 Hydroquinone.cdx
csChFnd80/03291913072D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.2042    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880    5.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,503)
1503

>  <Formula> (1,503)
C6H6O2

>  <MolWeight> (1,503)
110.11064

>  <Cat> (1,503)
S4580

>  <Name> (1,503)
Hydroquinone

>  <Synonyms> (1,503)
Quinol, 1,4-Benzenediol, 1,4-Dihydroxybenzene, HQ

>  <Target> (1,503)
ROS

>  <Form> (1,503)
Free Base

>  <CAS> (1,503)
123-31-9

>  <URL> (1,503)
http://www.selleckchem.com/products/hydroquinone.html

$$$$
S4576 Sulfabenzamide.cdx
csChFnd80/03291913072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6356    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    2.8040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    3.5037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472    1.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479    4.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    4.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7065    5.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,504)
1504

>  <Formula> (1,504)
C13H12N2O3S

>  <MolWeight> (1,504)
276.31098

>  <Cat> (1,504)
S4576

>  <Name> (1,504)
Sulfabenzamide

>  <Synonyms> (1,504)
Sultrin, N-Sulfanilylbenzamide

>  <Target> (1,504)
Antifection

>  <Form> (1,504)
Free Base

>  <CAS> (1,504)
127-71-9

>  <URL> (1,504)
http://www.selleckchem.com/products/sulfabenzamide.html

$$$$
Cefuroxime sodium.cdx
csChFnd80/03291913072D

 31 32  0  0  0  0  0  0  0  0999 V2000
    7.2743    6.0652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    6.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    6.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    4.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0626    3.9651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    4.6654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6742    4.6654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6738    6.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    8.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    8.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2640    8.8543    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6713    7.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6591    3.6805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0188    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3812    5.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0088    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6464    1.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2941    1.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9318    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4491    2.5482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3611    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8648    4.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2627    4.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6230    3.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    6.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    6.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    6.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    8.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6607    8.8879    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.6472    3.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  1  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  6 31  1  6  0  0  0
M  END
>  <Mol_ID> (1,505)
1505

>  <Formula> (1,505)
C16H15N4NaO8S

>  <MolWeight> (1,505)
446.36707

>  <Cat> (1,505)
S4620

>  <Name> (1,505)
Cefuroxime sodium

>  <Synonyms> (1,505)
N/A

>  <Target> (1,505)
Antifection

>  <Form> (1,505)
Sodium Salt

>  <CAS> (1,505)
56238-63-2

>  <URL> (1,505)
http://www.selleckchem.com/products/cefuroxime-sodium.html

$$$$
S4619 Itopride hydrochloride.cdx
csChFnd80/03291913072D

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.8175    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2430    2.1226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    4.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294    2.8048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6939    2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6939    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9236    2.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9236    0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362    2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3912    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6210    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8505    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0803    0.6991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2929    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0803    2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5753    3.1559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,506)
1506

>  <Formula> (1,506)
C20H27ClN2O4

>  <MolWeight> (1,506)
394.89238

>  <Cat> (1,506)
S4619

>  <Name> (1,506)
Itopride hydrochloride

>  <Synonyms> (1,506)
Ganaton, HSR803

>  <Target> (1,506)
AChR

>  <Form> (1,506)
hydrochloride

>  <CAS> (1,506)
122892-31-3

>  <URL> (1,506)
http://www.selleckchem.com/products/itopride-hydrochloride.html

$$$$
S4574 Piperazine.cdx
csChFnd80/03291913072D

  6  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,507)
1507

>  <Formula> (1,507)
C4H10N2

>  <MolWeight> (1,507)
86.1356

>  <Cat> (1,507)
S4574

>  <Name> (1,507)
Piperazine

>  <Synonyms> (1,507)
1,4-Diazacyclohexane, Diethylenediamine, exahydropyrazine, Piperazidine

>  <Target> (1,507)
GABA Receptor

>  <Form> (1,507)
Free Base

>  <CAS> (1,507)
110-85-0

>  <URL> (1,507)
http://www.selleckchem.com/products/piperazine.html

$$$$

csChFnd80/03291913072D

 29 27  0  0  0  0  0  0  0  0999 V2000
   11.8884    2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8884    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    4.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0986    0.0037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    4.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4450    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5326    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    6.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322    0.0080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    4.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5356    6.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    4.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    6.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    2.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9602    6.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,508)
1508

>  <Formula> (1,508)
C20H28Cl3N3O3

>  <MolWeight> (1,508)
464.81362

>  <Cat> (1,508)
S4589

>  <Name> (1,508)
Amodiaquin (dihydrochloride dihydrate)

>  <Synonyms> (1,508)
N/A

>  <Target> (1,508)
Transferase,Histone

>  <Form> (1,508)
dihydrochloride dihydrate

>  <CAS> (1,508)
6398-98-7

>  <URL> (1,508)
http://www.selleckchem.com/products/amodiaquin-dihydrochloride-dihydrate.html

$$$$
S4625 Alcaftadine.cdx
csChFnd80/03291913072D

 23 26  0  0  0  0  0  0  0  0999 V2000
    2.3905    6.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118    7.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    5.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683    5.5257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984    7.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269    6.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377    6.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    4.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110    8.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    1.3795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2438    7.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898    8.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997   10.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6535    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5656    7.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  2  0  0  0  0
  6  4  1  0  0  0  0
 13  5  1  0  0  0  0
  6  5  2  0  0  0  0
 11  7  2  0  0  0  0
 19  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  8  1  0  0  0  0
 12  9  1  0  0  0  0
 10 17  1  0  0  0  0
 20 10  1  0  0  0  0
 10 18  1  0  0  0  0
 21 11  1  0  0  0  0
 12 11  1  0  0  0  0
 16 13  2  0  0  0  0
 18 14  1  0  0  0  0
 17 15  1  0  0  0  0
 22 19  2  0  0  0  0
 23 21  2  0  0  0  0
 23 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,509)
1509

>  <Formula> (1,509)
C19H21N3O

>  <MolWeight> (1,509)
307.38954

>  <Cat> (1,509)
S4625

>  <Name> (1,509)
Alcaftadine

>  <Synonyms> (1,509)
Lastacaft, R89674, R 89674, R-89674

>  <Target> (1,509)
Histamine Receptor

>  <Form> (1,509)
Free Base

>  <CAS> (1,509)
147084-10-4

>  <URL> (1,509)
http://www.selleckchem.com/products/alcaftadine.html

$$$$
S4632 Hexachlorophene.cdx
csChFnd80/03291913072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    5.8674    3.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534    2.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6676    5.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1583    3.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    2.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7574    5.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2676    4.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3683    1.8081    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    3.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229    1.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0377    5.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5459    7.3408    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
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  4  7  1  0  0  0  0
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  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 14 17  2  0  0  0  0
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 15 19  1  0  0  0  0
 15 17  1  0  0  0  0
  3 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,510)
1510

>  <Formula> (1,510)
C13H6Cl6O2

>  <MolWeight> (1,510)
406.90354

>  <Cat> (1,510)
S4632

>  <Name> (1,510)
Hexachlorophene

>  <Synonyms> (1,510)
Hexachlorofen, Fostril, Nabac, pHisoHex

>  <Target> (1,510)
Potassium Channel

>  <Form> (1,510)
Free Base

>  <CAS> (1,510)
70-30-4

>  <URL> (1,510)
http://www.selleckchem.com/products/hexachlorophene.html

$$$$
S4630 Diazoxide.cdx
csChFnd80/03291913072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6503    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    4.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0860    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    2.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,511)
1511

>  <Formula> (1,511)
C8H7ClN2O2S

>  <MolWeight> (1,511)
230.67138

>  <Cat> (1,511)
S4630

>  <Name> (1,511)
Diazoxide

>  <Synonyms> (1,511)
Sch-6783, SRG-95213, Proglycem

>  <Target> (1,511)
Potassium Channel

>  <Form> (1,511)
Free Base

>  <CAS> (1,511)
364-98-7

>  <URL> (1,511)
http://www.selleckchem.com/products/diazoxide.html

$$$$
S4629 Chlorotrianisene.cdx
csChFnd80/03291913072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.0003    2.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    2.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9907    4.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0939    3.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003    0.0060    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2936    6.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754    4.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5061    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4887    3.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008    2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2200    2.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
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 18 22  1  0  0  0  0
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 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,512)
1512

>  <Formula> (1,512)
C23H21ClO3

>  <MolWeight> (1,512)
380.86404

>  <Cat> (1,512)
S4629

>  <Name> (1,512)
Chlorotrianisene

>  <Synonyms> (1,512)
tri-p-anisylchloroethylene, tris(p-methoxyphenyl)chloroethylene, TACE, CTA

>  <Target> (1,512)
Estrogen/progestogen Receptor

>  <Form> (1,512)
Free Base

>  <CAS> (1,512)
569-57-3

>  <URL> (1,512)
http://www.selleckchem.com/products/chlorotrianisene.html

$$$$
S4628 (+-)-Sulfinpyrazone.cdx
csChFnd80/03291913072D

 29 32  0  0  0  0  0  0  0  0999 V2000
    9.5391    4.9992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8850    3.7785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262    5.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812    6.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4993    2.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4981    4.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545    6.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7823    4.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    5.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305    7.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8936    2.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7201    1.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5081    3.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8486    6.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6588    7.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2235    6.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0176    3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
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  4 10  2  0  0  0  0
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 25 27  1  0  0  0  0
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 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,513)
1513

>  <Formula> (1,513)
C23H20N2O3S

>  <MolWeight> (1,513)
404.4815

>  <Cat> (1,513)
S4628

>  <Name> (1,513)
(+/-)-Sulfinpyrazone

>  <Synonyms> (1,513)
G-28315, NSC 75925

>  <Target> (1,513)
COX

>  <Form> (1,513)
Free Base

>  <CAS> (1,513)
57-96-5

>  <URL> (1,513)
http://www.selleckchem.com/products/sulfinpyrazone.html

$$$$
S4626 ETHOSUXIMIDE.cdx
csChFnd80/03291913072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.1838    2.1437    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6200    0.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8050    2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131    3.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4892    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3588    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4852    2.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  1  0  0  0  0
  6  8  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,514)
1514

>  <Formula> (1,514)
C7H11NO2

>  <MolWeight> (1,514)
141.16774

>  <Cat> (1,514)
S4626

>  <Name> (1,514)
Ethosuximide

>  <Synonyms> (1,514)
N/A

>  <Target> (1,514)
Calcium Channel

>  <Form> (1,514)
Free Base

>  <CAS> (1,514)
77-67-8

>  <URL> (1,514)
http://www.selleckchem.com/products/ethosuximide.html

$$$$
S4618 Fenoldopam (mesylate).cdx
csChFnd80/03291913072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.6362    6.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7484    5.4602    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0906    5.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7091    7.0224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    8.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571    8.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484    7.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177    5.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1411    3.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526    2.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1058    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4983    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0097    8.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659    3.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3659    3.6529    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3659    5.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7659    3.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  2  0  0  0  0
  1  7  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
  2 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,515)
1515

>  <Formula> (1,515)
C17H20ClNO6S

>  <MolWeight> (1,515)
401.8618

>  <Cat> (1,515)
S4618

>  <Name> (1,515)
Fenoldopam (mesylate)

>  <Synonyms> (1,515)
SKF 82526 (mesylate), Fenoldopam methanesulfonate, Corlopam mesylate

>  <Target> (1,515)
Dopamine Receptor

>  <Form> (1,515)
mesylate

>  <CAS> (1,515)
67227-57-0

>  <URL> (1,515)
http://www.selleckchem.com/products/fenoldopam-mesylate.html

$$$$
S4617 Dextromethorphan hydrobromide hydrate.cdx
csChFnd80/03291913072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.6599    0.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7818    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.7987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2000    3.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.0112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3000    2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.2236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7000    5.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  6  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
  3 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 22  1  6  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,516)
1516

>  <Formula> (1,516)
C18H28BrNO2

>  <MolWeight> (1,516)
370.32442

>  <Cat> (1,516)
S4617

>  <Name> (1,516)
Dextromethorphan (hydrobromide hydrate)

>  <Synonyms> (1,516)
Dextromethorphan hydrobromide monohydrate

>  <Target> (1,516)
AChR

>  <Form> (1,516)
hydrobromide

>  <CAS> (1,516)
6700-34-1

>  <URL> (1,516)
http://www.selleckchem.com/products/dextromethorphan-hydrobromide-hydrate.html

$$$$
S4639 Brexpiprazole.cdx
csChFnd80/03291913072D

 31 35  0  0  0  0  0  0  0  0999 V2000
   14.3619    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3619    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5790    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7960    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7960    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5790    4.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0034    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2205    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2205    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0034    4.8977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4279    4.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1545    4.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9471    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7300    4.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3152    4.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
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 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,517)
1517

>  <Formula> (1,517)
C25H27N3O2S

>  <MolWeight> (1,517)
433.56578

>  <Cat> (1,517)
S4639

>  <Name> (1,517)
Brexpiprazole

>  <Synonyms> (1,517)
OPC-34712, OPC 34712, OPC34712

>  <Target> (1,517)
Dopamine Receptor

>  <Form> (1,517)
Free Base

>  <CAS> (1,517)
913611-97-9

>  <URL> (1,517)
http://www.selleckchem.com/products/brexpiprazole.html

$$$$
S4640 Lesinurad.cdx
csChFnd80/03291913072D

 24 27  0  0  0  0  0  0  0  0999 V2000
    7.2704    7.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9182    8.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9282    7.2027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1641    8.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4641    6.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 14 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 24  1  0  0  0  0
  5  8  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,518)
1518

>  <Formula> (1,518)
C17H14BrN3O2S

>  <MolWeight> (1,518)
404.28096

>  <Cat> (1,518)
S4640

>  <Name> (1,518)
Lesinurad

>  <Synonyms> (1,518)
RDEA 594, RDEA-594, RDEA594

>  <Target> (1,518)
Others

>  <Form> (1,518)
Free Base

>  <CAS> (1,518)
878672-00-5

>  <URL> (1,518)
http://www.selleckchem.com/products/lesinurad.html

$$$$
S4612 Dapson.cdx
csChFnd80/03291913072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.5931    1.4001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1930    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6867    2.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6949    0.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0772    2.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,519)
1519

>  <Formula> (1,519)
C12H12N2O2S

>  <MolWeight> (1,519)
248.30088

>  <Cat> (1,519)
S4612

>  <Name> (1,519)
Dapson

>  <Synonyms> (1,519)
Dapsone, 4,4¡ä-Diaminodiphenyl sulfone, 4,4¡ä-Sulfonyldianiline, 4-Aminophenyl sulfone, Bis sulfone, 

>  <Target> (1,519)
Antifection

>  <Form> (1,519)
Free Base

>  <CAS> (1,519)
80-08-0

>  <URL> (1,519)
http://www.selleckchem.com/products/dapson.html

$$$$
S4610 Mebendazole.cdx
csChFnd80/03291913072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2453    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5933    2.5145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5754    0.2465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8104    1.3697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    4.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5093    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9104    2.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8098    3.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6101    3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,520)
1520

>  <Formula> (1,520)
C16H13N3O3

>  <MolWeight> (1,520)
295.29272

>  <Cat> (1,520)
S4610

>  <Name> (1,520)
Mebendazole

>  <Synonyms> (1,520)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (1,520)
Antifection

>  <Form> (1,520)
Free Base

>  <CAS> (1,520)
31431-39-7

>  <URL> (1,520)
http://www.selleckchem.com/products/mebendazole.html

$$$$
S4604 Levofloxacin hydrate.cdx
csChFnd80/03291913072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.1805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    8.3929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2000    9.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.3307    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
  5 25  1  0  0  0  0
 10 25  2  0  0  0  0
  2 26  1  0  0  0  0
A   27
0.5H2O
M  END
>  <Mol_ID> (1,521)
1521

>  <Formula> (1,521)
C18H20FN3O4R

>  <MolWeight> (1,521)
361.3675032

>  <Cat> (1,521)
S4604

>  <Name> (1,521)
Levofloxacin hydrate

>  <Synonyms> (1,521)
Levofloxacin hemihydrate, Levaquin hydrate, Tavanic hydrate, Quixin hydrate, Iquix hydrate, 

>  <Target> (1,521)
Topoisomerase

>  <Form> (1,521)
hydrate

>  <CAS> (1,521)
138199-71-0

>  <URL> (1,521)
http://www.selleckchem.com/products/levofloxacin-hydrate.html

$$$$
S4603 Gallic acid.cdx
csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,522)
1522

>  <Formula> (1,522)
C7H6O5

>  <MolWeight> (1,522)
170.11954

>  <Cat> (1,522)
S4603

>  <Name> (1,522)
Gallic acid

>  <Synonyms> (1,522)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (1,522)
ROS

>  <Form> (1,522)
Free Base

>  <CAS> (1,522)
149-91-7

>  <URL> (1,522)
http://www.selleckchem.com/products/gallic-acid.html

$$$$
S4609 Diflunisal.cdx
csChFnd80/03291913072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,523)
1523

>  <Formula> (1,523)
C13H8F2O3

>  <MolWeight> (1,523)
250.1976264

>  <Cat> (1,523)
S4609

>  <Name> (1,523)
Diflunisal

>  <Synonyms> (1,523)
Dolobid, Dolobis, Flovacil, Fluniget

>  <Target> (1,523)
COX

>  <Form> (1,523)
Free Base

>  <CAS> (1,523)
22494-42-4

>  <URL> (1,523)
http://www.selleckchem.com/products/diflunisal.html

$$$$
S4638 Desogestrel.cdx
csChFnd80/03291913072D

 27 30  0  0  0  0  0  0  0  0999 V2000
    6.0611    4.1866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0611    2.8075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4034    4.5918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7964    4.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    5.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    2.1117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4034    2.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1768    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4034    5.9587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    4.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    6.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    2.8075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8415    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163    4.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    2.1117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6219    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    1.3627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    3.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    1.5879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    3.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7395    5.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0738    5.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  1  0  0  0
  7  8  1  0  0  0  0
 10 14  2  0  0  0  0
 10 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  6  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  1  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
  3 26  1  6  0  0  0
 26 27  3  0  0  0  0
M  END
>  <Mol_ID> (1,524)
1524

>  <Formula> (1,524)
C22H30O

>  <MolWeight> (1,524)
310.473

>  <Cat> (1,524)
S4638

>  <Name> (1,524)
Desogestrel

>  <Synonyms> (1,524)
Cerazette, Desogen, Desogestrelum, Org-2969

>  <Target> (1,524)
Estrogen/progestogen Receptor

>  <Form> (1,524)
Free Base

>  <CAS> (1,524)
54024-22-5

>  <URL> (1,524)
http://www.selleckchem.com/products/desogestrel.html

$$$$
S4656 Parecoxib.cdx
csChFnd80/03291913072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.8131    6.6219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269    7.7611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628    0.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541    0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0233    7.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9993    5.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9496    5.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6712    7.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,525)
1525

>  <Formula> (1,525)
C19H18N2O4S

>  <MolWeight> (1,525)
370.42222

>  <Cat> (1,525)
S4656

>  <Name> (1,525)
Parecoxib

>  <Synonyms> (1,525)
SC-69124, Valus-P, Vorth-P

>  <Target> (1,525)
COX

>  <Form> (1,525)
Free Base

>  <CAS> (1,525)
198470-84-7

>  <URL> (1,525)
http://www.selleckchem.com/products/parecoxib.html

$$$$
S4652 Sulisobenzone.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,526)
1526

>  <Formula> (1,526)
C14H12O6S

>  <MolWeight> (1,526)
308.30648

>  <Cat> (1,526)
S4652

>  <Name> (1,526)
Sulisobenzone

>  <Synonyms> (1,526)
Benzophenone-4, Sungard

>  <Target> (1,526)
Others

>  <Form> (1,526)
Free Base

>  <CAS> (1,526)
4065-45-6

>  <URL> (1,526)
http://www.selleckchem.com/products/sulisobenzone.html

$$$$
S4647 Cefmenoxime hydrochloride.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,527)
1527

>  <Formula> (1,527)
C32H35ClN18O10S6

>  <MolWeight> (1,527)
1059.5779

>  <Cat> (1,527)
S4647

>  <Name> (1,527)
Cefmenoxime hydrochloride

>  <Synonyms> (1,527)
Cefmenoxime hemihydrochloride, SCE-1365 hemihydrochloride

>  <Target> (1,527)
Antifection

>  <Form> (1,527)
hydrochloride

>  <CAS> (1,527)
75738-58-8

>  <URL> (1,527)
http://www.selleckchem.com/products/cefmenoxime-hydrochloride.html

$$$$
S4588 Docusate (Sodium).cdx
csChFnd80/03291913072D

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    8.6669    0.0281    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,528)
1528

>  <Formula> (1,528)
C20H37NaO7S

>  <MolWeight> (1,528)
444.55835

>  <Cat> (1,528)
S4588

>  <Name> (1,528)
Docusate Sodium

>  <Synonyms> (1,528)
Aerosol OT, Bis(2-ethylhexyl) sulfosuccinate sodium salt, Constonate

>  <Target> (1,528)
Opioid Receptor

>  <Form> (1,528)
sodium salt

>  <CAS> (1,528)
577-11-7

>  <URL> (1,528)
http://www.selleckchem.com/products/docusate-sodium.html

$$$$
S4657 Eslicarbazepine Acetate.cdx
csChFnd80/03291913072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.9398    2.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888    2.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447    4.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278    5.2265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1872    2.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5165    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938    5.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6399    6.4971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413    6.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7058    0.0555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580    7.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1300    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6885    1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003    4.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    1.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8624    4.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286    5.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441    2.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5459    2.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8753    3.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  6  1  1  0  0  0  0
  3  2  2  0  0  0  0
 14  2  1  0  0  0  0
  5  3  1  0  0  0  0
 15  3  1  0  0  0  0
 11  4  2  0  0  0  0
 13  4  1  0  0  0  0
  5  9  1  1  0  0  0
  8  5  1  0  0  0  0
  7  6  2  0  0  0  0
 16  6  1  0  0  0  0
  8  7  1  0  0  0  0
 17  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12 10  2  0  0  0  0
 18 10  1  0  0  0  0
 19 14  2  0  0  0  0
 20 15  2  0  0  0  0
 21 16  2  0  0  0  0
 17 22  2  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,529)
1529

>  <Formula> (1,529)
C17H16N2O3

>  <MolWeight> (1,529)
296.32054

>  <Cat> (1,529)
S4657

>  <Name> (1,529)
Eslicarbazepine Acetate

>  <Synonyms> (1,529)
BIA 2093, Zebinix, Exalief, Stedesa, Aptiom

>  <Target> (1,529)
Others

>  <Form> (1,529)
Free Base

>  <CAS> (1,529)
236395-14-5

>  <URL> (1,529)
http://www.selleckchem.com/products/eslicarbazepine-acetate.html

$$$$
S4650 Atipamezole.cdx
csChFnd80/03291913072D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.6235    2.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040    3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040    1.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135    3.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0335    2.2293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    5.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8114    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7421    1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    4.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 12  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,530)
1530

>  <Formula> (1,530)
C14H16N2

>  <MolWeight> (1,530)
212.29024

>  <Cat> (1,530)
S4650

>  <Name> (1,530)
Atipamezole

>  <Synonyms> (1,530)
MPV-1248, MPV1248, MPV 1248, Antisedan

>  <Target> (1,530)
Adrenergic Receptor

>  <Form> (1,530)
Free Base

>  <CAS> (1,530)
104054-27-5

>  <URL> (1,530)
http://www.selleckchem.com/products/atipamezole.html

$$$$
S4624 Methylbenactyzine Bromide.cdx
csChFnd80/03291913072D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.9373    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5994    1.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7996    1.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9781    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2979    5.3638    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,531)
1531

>  <Formula> (1,531)
C21H28BrNO3

>  <MolWeight> (1,531)
422.35592

>  <Cat> (1,531)
S4623

>  <Name> (1,531)
Methylbenactyzine Bromide

>  <Synonyms> (1,531)
Gastrimade, Noinarin, Paragone, Semulgin

>  <Target> (1,531)
AChR

>  <Form> (1,531)
bromide 

>  <CAS> (1,531)
3166-62-9

>  <URL> (1,531)
http://selleckchem.com/products/methylbenactyzine-bromide.html

$$$$
S4641 Tedizolid Phosphate.cdx
csChFnd80/03291913072D

 31 34  0  0  0  0  0  0  0  0999 V2000
   15.2414    3.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9099    3.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0871    2.7663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9100    1.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2414    2.0663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4773    5.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3740    1.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6530    1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9871    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5871    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8871    0.3414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871    1.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    1.5539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    3.8989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.4663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.0663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    1.6338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7856    0.9899    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.7956    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7755    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6948    2.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  7  8  1  0  0  0  0
  5  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 16 26  1  0  0  0  0
 12 19  1  0  0  0  0
  3  9  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,532)
1532

>  <Formula> (1,532)
C17H16FN6O6P

>  <MolWeight> (1,532)
450.3177042

>  <Cat> (1,532)
S4641

>  <Name> (1,532)
Tedizolid Phosphate

>  <Synonyms> (1,532)
TR-701FA

>  <Target> (1,532)
Antifection

>  <Form> (1,532)
Free Base

>  <CAS> (1,532)
856867-55-5

>  <URL> (1,532)
http://www.selleckchem.com/products/tedizolid-phosphate.html

$$$$
S4634 SULFADIAZINE SODIUM.cdx
csChFnd80/03291913072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6463    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    2.7684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    3.4684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5573    1.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573    3.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    2.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2815    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    4.8708    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    3.4682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2815    1.3757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7105    2.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003    0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7105    1.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,533)
1533

>  <Formula> (1,533)
C10H9N4NaO2S

>  <MolWeight> (1,533)
272.25883

>  <Cat> (1,533)
S4634

>  <Name> (1,533)
Sodium sulfadiazine

>  <Synonyms> (1,533)
Sulfadiazin-natrium

>  <Target> (1,533)
Antifection

>  <Form> (1,533)
Sodium salt

>  <CAS> (1,533)
547-32-0

>  <URL> (1,533)
http://www.selleckchem.com/products/sodium-sulfadiazine.html

$$$$
S4602 Acetohydroxamic acid.cdx
csChFnd80/03291913072D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,534)
1534

>  <Formula> (1,534)
C2H5NO2

>  <MolWeight> (1,534)
75.0666

>  <Cat> (1,534)
S4602

>  <Name> (1,534)
Acetohydroxamic acid

>  <Synonyms> (1,534)
N-Hydroxyacetamide, Methylhydroxamic acid, Acetic acid|oxime, Lithostat

>  <Target> (1,534)
Antifection

>  <Form> (1,534)
Free Base

>  <CAS> (1,534)
546-88-3

>  <URL> (1,534)
http://www.selleckchem.com/products/acetohydroxamic-acid.html

$$$$
Triclosan.cdx
csChFnd80/03291913072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6914    4.2068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,535)
1535

>  <Formula> (1,535)
C12H7Cl3O2

>  <MolWeight> (1,535)
289.54178

>  <Cat> (1,535)
S4541

>  <Name> (1,535)
Triclosan

>  <Synonyms> (1,535)
Irgasan, Cloxifenolum

>  <Target> (1,535)
Antifection

>  <Form> (1,535)
Free Base

>  <CAS> (1,535)
3380-34-5

>  <URL> (1,535)
http://www.selleckchem.com/products/triclosan.html

$$$$
S4562 Dehydrocholic acid.cdx
csChFnd80/03291913072D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0984    2.8159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3107    3.5131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8915    3.5131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0877    1.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3107    4.9077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6407    3.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    2.8159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9077    4.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8808    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2944    0.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6407    5.3260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1145    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3266    6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4454    4.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    1.4106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4617    3.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847    4.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1074    6.6723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1145    7.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389    2.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4698    6.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1634    7.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389    1.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    8.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3042    8.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2373    7.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7547    9.8958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145    4.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3266    2.1293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8808    2.1132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 30  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 31  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 32  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 14  1  1  0  0  0
 12 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 33  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (1,536)
1536

>  <Formula> (1,536)
C24H34O5

>  <MolWeight> (1,536)
402.52376

>  <Cat> (1,536)
S4562

>  <Name> (1,536)
Dehydrocholic acid

>  <Synonyms> (1,536)
Decholin, Dehystolin, Felacrinos, Sanocholen

>  <Target> (1,536)
Others

>  <Form> (1,536)
Free Base

>  <CAS> (1,536)
81-23-2

>  <URL> (1,536)
http://www.selleckchem.com/products/dehydrocholic-acid.html

$$$$
S4550 Azelaic acid.cdx
csChFnd80/03291913072D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,537)
1537

>  <Formula> (1,537)
C9H16O4

>  <MolWeight> (1,537)
188.22094

>  <Cat> (1,537)
S4550

>  <Name> (1,537)
Azelaic acid

>  <Synonyms> (1,537)
Nonanedioic acid, Finacea, Azelex, Anchoic acid

>  <Target> (1,537)
Antifection

>  <Form> (1,537)
Free Base

>  <CAS> (1,537)
123-99-9

>  <URL> (1,537)
http://www.selleckchem.com/products/azelaic-acid.html

$$$$
S4607 2,2¡ä-Dihydroxy-4-methoxybenzophenone.cdx
csChFnd80/03291913072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8532    3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    5.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    3.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    5.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    4.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    1.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    1.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4963    1.3982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4963    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,538)
1538

>  <Formula> (1,538)
C14H12O4

>  <MolWeight> (1,538)
244.24268

>  <Cat> (1,538)
S4607

>  <Name> (1,538)
2,2¡ä-Dihydroxy-4-methoxybenzophenone

>  <Synonyms> (1,538)
Dioxybenzone, Dioxybenzon, Advastab 47, Cyasorb UV 24, Benzophenone-8

>  <Target> (1,538)
Others

>  <Form> (1,538)
Free Base

>  <CAS> (1,538)
131-53-3

>  <URL> (1,538)
http://www.selleckchem.com/products/2-2-dihydroxy-4-methoxybenzophenone.html

$$$$
S4679 Terazosin.cdx
csChFnd80/03291913072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6413    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    2.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    0.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    6.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    5.6312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1339    5.6312    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   13.4645    3.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2730    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6589    0.7931    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
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M  END
>  <Mol_ID> (1,539)
1539

>  <Formula> (1,539)
C19H26ClN5O4

>  <MolWeight> (1,539)
423.89384

>  <Cat> (1,539)
S4679

>  <Name> (1,539)
Terazosin HCl 

>  <Synonyms> (1,539)
Terazosin, Hytrin, Zayasel, Terazosine, Flumarc, Fosfomic, Blavin

>  <Target> (1,539)
Adrenergic Receptor

>  <Form> (1,539)
hydrochloride

>  <CAS> (1,539)
63074-08-8

>  <URL> (1,539)
http://www.selleckchem.com/products/terazosin.html

$$$$
S4674 Hydroxyprogesterone caproate.cdx
csChFnd80/03291913072D

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    8.7188    4.5849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  6  9  1  0  0  0  0
  6 32  1  6  0  0  0
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 18 21  1  0  0  0  0
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 20 24  1  0  0  0  0
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 27 30  1  0  0  0  0
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 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,540)
1540

>  <Formula> (1,540)
C27H40O4

>  <MolWeight> (1,540)
428.6041

>  <Cat> (1,540)
S4674

>  <Name> (1,540)
Hydroxyprogesterone caproate

>  <Synonyms> (1,540)
17¦Á-Hydroxyprogesterone hexanoate, 17¦Á-Hydroxyprogesterone caproate

>  <Target> (1,540)
Estrogen/progestogen Receptor

>  <Form> (1,540)
Free Base

>  <CAS> (1,540)
630-56-8

>  <URL> (1,540)
http://www.selleckchem.com/products/hydroxyprogesterone-caproate.html

$$$$
S4683 Sildenafil Mesylate.cdx
csChFnd80/03291913072D

 38 40  0  0  0  0  0  0  0  0999 V2000
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    7.2746    4.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6346    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1497    6.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
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 22 37  1  0  0  0  0
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M  END
>  <Mol_ID> (1,541)
1541

>  <Formula> (1,541)
C23H34N6O7S2

>  <MolWeight> (1,541)
570.68206

>  <Cat> (1,541)
S4683

>  <Name> (1,541)
Sildenafil Mesylate

>  <Synonyms> (1,541)
N/A

>  <Target> (1,541)
PDE

>  <Form> (1,541)
Mesylate

>  <CAS> (1,541)
1308285-21-3

>  <URL> (1,541)
http://www.selleckchem.com/products/sildenafil-mesylate.html

$$$$
S4693 Guanfacine Hydrochloride.cdx
csChFnd80/03291913072D

 16 15  0  0  0  0  0  0  0  0999 V2000
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    2.4233    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    4.2055    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  6 12  2  0  0  0  0
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M  END
>  <Mol_ID> (1,542)
1542

>  <Formula> (1,542)
C9H10Cl3N3O

>  <MolWeight> (1,542)
282.5542

>  <Cat> (1,542)
S4693

>  <Name> (1,542)
Guanfacine Hydrochloride

>  <Synonyms> (1,542)
Guanfacine Hydrochloride, Guanfacine, Tenex, Intuniv

>  <Target> (1,542)
5-HT Receptor

>  <Form> (1,542)
hydrochloride

>  <CAS> (1,542)
29110-48-3

>  <URL> (1,542)
http://www.selleckchem.com/products/guanfacine-hydrochloride.html

$$$$
S4691 Oxybenzone.cdx
csChFnd80/03291913072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8805    3.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    4.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    4.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8851    2.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542    3.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    5.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3146    3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    5.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1030    1.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    4.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299    2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,543)
1543

>  <Formula> (1,543)
C14H12O3

>  <MolWeight> (1,543)
228.24328

>  <Cat> (1,543)
S4691

>  <Name> (1,543)
Oxybenzone

>  <Synonyms> (1,543)
Oxybenzone, Eusolex 4360, Escalol 567, KAHSCREEN BZ-3, Benzophenone 3

>  <Target> (1,543)
Others

>  <Form> (1,543)
Free Base

>  <CAS> (1,543)
131-57-7

>  <URL> (1,543)
http://www.selleckchem.com/products/oxybenzone.html

$$$$
S4664 Molsidomine.cdx
csChFnd80/03291913072D

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    9.5789    2.4561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1291    2.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    0.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6312    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0096    1.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4387    0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1713    4.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9537    1.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737    2.3475    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   12.2258    3.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6922    1.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3553    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,544)
1544

>  <Formula> (1,544)
C9H14N4O4

>  <MolWeight> (1,544)
242.23186

>  <Cat> (1,544)
S4664

>  <Name> (1,544)
Molsidomine

>  <Synonyms> (1,544)
SIN-10, Corvaton, Morsydomine

>  <Target> (1,544)
Others

>  <Form> (1,544)
inner salt

>  <CAS> (1,544)
25717-80-0

>  <URL> (1,544)
http://www.selleckchem.com/products/molsidomine.html

$$$$
S4661 Tiagabine (hydrochloride).cdx
csChFnd80/03291913072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.4345    4.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    4.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    4.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912    6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9489    4.3952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859    6.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370    4.3941    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567    6.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449    7.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722    5.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    6.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    7.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0718    2.1744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3115    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0720    0.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5237    2.1586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2752    0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4967    0.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7361    2.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9567    2.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7361    4.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  2  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  6  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,545)
1545

>  <Formula> (1,545)
C20H26ClNO2S2

>  <MolWeight> (1,545)
412.00894

>  <Cat> (1,545)
S4661

>  <Name> (1,545)
Tiagabine hydrochloride

>  <Synonyms> (1,545)
Gabitril hydrochloride, NO050328 hydrochloride, NO328 hydrochloride, TGB hydrochloride

>  <Target> (1,545)
GABA Receptor

>  <Form> (1,545)
hydrochloride

>  <CAS> (1,545)
145821-59-6

>  <URL> (1,545)
http://www.selleckchem.com/products/tiagabine-hydrochloride.html

$$$$
S4660 Glycopyrrolate.cdx
csChFnd80/03291913072D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.4438    3.7042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6562    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1438    2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    3.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438    4.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8123    5.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9135    3.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5437    2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4438    1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189    3.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1825    6.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8969    4.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2480    1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1395    0.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065    3.0042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5416    0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504    1.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492    3.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802    1.3322    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5658    2.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199    4.9961    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,546)
1546

>  <Formula> (1,546)
C19H28BrNO3

>  <MolWeight> (1,546)
398.33452

>  <Cat> (1,546)
S4660

>  <Name> (1,546)
Glycopyrrolate

>  <Synonyms> (1,546)
Glycopyrrolate bromide, Glycopyrronium bromide, Robinul, Gastrodyn

>  <Target> (1,546)
AChR

>  <Form> (1,546)
bromide

>  <CAS> (1,546)
596-51-0

>  <URL> (1,546)
http://www.selleckchem.com/products/glycopyrrolate.html

$$$$
S4658 Hydroquinidine.cdx
csChFnd80/03291913072D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8488    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    4.1954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2626    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    4.8960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8501    4.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5574    5.8354    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.7893    6.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3761    7.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9421    5.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137    7.0401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7221    8.5625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3870    6.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1732    9.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7090    7.5476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834   10.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0398    3.7233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  6  0  0  0
 21 23  1  1  0  0  0
 23 25  1  0  0  0  0
 10 26  1  6  0  0  0
M  END
>  <Mol_ID> (1,547)
1547

>  <Formula> (1,547)
C20H26N2O2

>  <MolWeight> (1,547)
326.43264

>  <Cat> (1,547)
S4658

>  <Name> (1,547)
Hydroquinidine

>  <Synonyms> (1,547)
Dihydroquinidine, Hydroconchinine, Hydroconquinine, Dihydroquinine

>  <Target> (1,547)
Others

>  <Form> (1,547)
Free Base

>  <CAS> (1,547)
1435-55-8

>  <URL> (1,547)
http://www.selleckchem.com/products/hydroquinidine.html

$$$$
S4655 Sulpiride.cdx
csChFnd80/03291913072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3985    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.6985    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8458    2.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152    2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8054    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    3.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0965    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,548)
1548

>  <Formula> (1,548)
C15H23N3O4S

>  <MolWeight> (1,548)
341.42582

>  <Cat> (1,548)
S4655

>  <Name> (1,548)
Sulpiride

>  <Synonyms> (1,548)
Dolmatil, Dobren, Sulpyrid, Aiglonyl, Dogmatil

>  <Target> (1,548)
Dopamine Receptor

>  <Form> (1,548)
Free Base

>  <CAS> (1,548)
15676-16-1

>  <URL> (1,548)
http://www.selleckchem.com/products/sulpiride.html

$$$$
S4651 Etoricoxib.cdx
csChFnd80/03291913072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.4871    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    5.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,549)
1549

>  <Formula> (1,549)
C18H15ClN2O2S

>  <MolWeight> (1,549)
358.8419

>  <Cat> (1,549)
S4651

>  <Name> (1,549)
Etoricoxib

>  <Synonyms> (1,549)
Arcoxia, MK-663, MK-0663, Tauxib, Algix, Nucoxia

>  <Target> (1,549)
COX

>  <Form> (1,549)
Free  Base

>  <CAS> (1,549)
202409-33-4

>  <URL> (1,549)
http://www.selleckchem.com/products/etoricoxib.html

$$$$
S4646 Ciclesonide.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,550)
1550

>  <Formula> (1,550)
C32H44O7

>  <MolWeight> (1,550)
540.68756

>  <Cat> (1,550)
S4646

>  <Name> (1,550)
Ciclesonide

>  <Synonyms> (1,550)
Ciclesonide, Alvesco, Omnaris, RPR251526, Zetonna

>  <Target> (1,550)
Others

>  <Form> (1,550)
Free Base

>  <CAS> (1,550)
126544-47-6

>  <URL> (1,550)
http://www.selleckchem.com/products/ciclesonide.html

$$$$
S4637 Prasugrel Hydrochloride.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,551)
1551

>  <Formula> (1,551)
C20H21ClFNO3S

>  <MolWeight> (1,551)
409.9020432

>  <Cat> (1,551)
S4637

>  <Name> (1,551)
Prasugrel Hydrochloride

>  <Synonyms> (1,551)
Prasugrel HCl, LY 640315

>  <Target> (1,551)
P2 Receptor

>  <Form> (1,551)
hydrochloride

>  <CAS> (1,551)
389574-19-0

>  <URL> (1,551)
http://www.selleckchem.com/products/prasugrel-hydrochloride.html

$$$$
S4682 Loxoprofen.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,552)
1552

>  <Formula> (1,552)
C15H18O3

>  <MolWeight> (1,552)
246.30162

>  <Cat> (1,552)
S4682

>  <Name> (1,552)
Loxoprofen

>  <Synonyms> (1,552)
Koloxo, Loxoprofene, Loxoprofeno

>  <Target> (1,552)
COX

>  <Form> (1,552)
Free Base

>  <CAS> (1,552)
68767-14-6

>  <URL> (1,552)
http://www.selleckchem.com/products/loxoprofen.html

$$$$
S4680 Protirelin.cdx
csChFnd80/03291913072D

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 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,553)
1553

>  <Formula> (1,553)
C16H22N6O4

>  <MolWeight> (1,553)
362.38368

>  <Cat> (1,553)
S4680

>  <Name> (1,553)
Protirelin

>  <Synonyms> (1,553)
Thyroliberin, Lopremone, Synthetic TRH, Thyrotropin-releasing hormone, Rifathyroin

>  <Target> (1,553)
Others

>  <Form> (1,553)
Free Base

>  <CAS> (1,553)
24305-27-9

>  <URL> (1,553)
http://www.selleckchem.com/products/protirelin.html

$$$$
S4665 Rebeprazole sodium.cdx
csChFnd80/03291913072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.6359    5.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    4.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340    5.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    2.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027    2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793    4.1009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485    2.0984    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.8568    2.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485    0.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0651    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0651    0.7006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4917    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4917    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2791    2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2791    4.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6999    2.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9093    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1171    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3257    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5339    2.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7423    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350    0.7037    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,554)
1554

>  <Formula> (1,554)
C18H20N3NaO3S

>  <MolWeight> (1,554)
381.42447

>  <Cat> (1,554)
S4665

>  <Name> (1,554)
Rebeprazole sodium

>  <Synonyms> (1,554)
Aciphex Sodium, Dexrabeprazole Sodium, Habeprazole Sodium

>  <Target> (1,554)
Proton Pump

>  <Form> (1,554)
sodium salt

>  <CAS> (1,554)
117976-90-6

>  <URL> (1,554)
http://www.selleckchem.com/products/rebeprazole-sodium.html

$$$$
S4663 Fusidate Sodium.cdx
csChFnd80/03291913072D

 41 43  0  0  0  0  0  0  0  0999 V2000
    6.1524    3.5219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3766    4.2312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9344    4.2187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1524    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766    5.6312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6948    3.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3952    2.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    3.5031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9344    5.6124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9344    1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6948    6.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524    6.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857    4.9468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6977    2.0907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4988    4.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851    4.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    6.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1594    7.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5278    4.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    1.4063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2681    3.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2552    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5278    7.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8776    4.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681    2.1093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4988    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6948    9.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9609    8.9520    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.4571    6.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9134    3.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1853    5.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7720   10.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1989   12.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5487   12.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822   13.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782    2.7998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5082    7.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1749    8.9429    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 38  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 39  1  6  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 18  1  6  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 19  2  0  0  0  0
 12 14  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  0  0  0  0
 15 40  1  6  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  6  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
 25 31  1  0  0  0  0
 25 32  2  0  0  0  0
 26 33  1  6  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,555)
1555

>  <Formula> (1,555)
C31H47NaO6

>  <MolWeight> (1,555)
538.69105

>  <Cat> (1,555)
S4663

>  <Name> (1,555)
Fusidate Sodium

>  <Synonyms> (1,555)
Fucidin, Sodium fusidate, SQ-16360

>  <Target> (1,555)
Antifection

>  <Form> (1,555)
sodium salt

>  <CAS> (1,555)
751-94-0

>  <URL> (1,555)
http://www.selleckchem.com/products/fusidate-sodium.html

$$$$
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx
csChFnd80/03291913072D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,556)
1556

>  <Formula> (1,556)
C9H5ClINO

>  <MolWeight> (1,556)
305.49957

>  <Cat> (1,556)
S4601

>  <Name> (1,556)
Clioquinol

>  <Synonyms> (1,556)
Clioquinol, Iodochlorhydroxyquin, Chinoform

>  <Target> (1,556)
Antifection

>  <Form> (1,556)
Free Base

>  <CAS> (1,556)
130-26-7

>  <URL> (1,556)
http://www.selleckchem.com/products/5-chloro-8-hydroxy-7-iodoquinoline.html

$$$$
S4685 Efavirenz.cdx
csChFnd80/03291913072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.5961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9498    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7496    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499    2.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5961    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    2.6238    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6495    2.4512    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8221    4.4236    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  6  0  0  0
  6  1  1  0  0  0  0
  1  2  1  1  0  0  0
  3  1  1  0  0  0  0
  9  2  3  0  0  0  0
  8  3  2  0  0  0  0
 11  3  1  0  0  0  0
  4  6  1  0  0  0  0
  7  4  1  0  0  0  0
 14  4  2  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  8  7  1  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 16 11  2  0  0  0  0
 12 13  1  0  0  0  0
 15 17  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,557)
1557

>  <Formula> (1,557)
C14H9ClF3NO2

>  <MolWeight> (1,557)
315.6749696

>  <Cat> (1,557)
S4685

>  <Name> (1,557)
Efavirenz

>  <Synonyms> (1,557)
Sustiva, Stocrin, DMP-266, DMP 266

>  <Target> (1,557)
Reverse Transcriptase

>  <Form> (1,557)
Free Base

>  <CAS> (1,557)
154598-52-4

>  <URL> (1,557)
http://www.selleckchem.com/products/efavirenz.html

$$$$
S4696 ArbinoxaMine Maleate.cdx
csChFnd80/03291913072D

 28 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4858    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6858    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4714    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4714    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8963    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8963    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  8  2  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,558)
1558

>  <Formula> (1,558)
C20H23ClN2O5

>  <MolWeight> (1,558)
406.86002

>  <Cat> (1,558)
S4696

>  <Name> (1,558)
arbinoxaMine Maleate

>  <Synonyms> (1,558)
N/A

>  <Target> (1,558)
Histamine Receptor

>  <Form> (1,558)
maleate

>  <CAS> (1,558)
3505-38-2

>  <URL> (1,558)
http://www.selleckchem.com/products/arbinoxamine-maleate.html

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/03291913072D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.2729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,559)
1559

>  <Formula> (1,559)
C14H23ClN2O

>  <MolWeight> (1,559)
270.79822

>  <Cat> (1,559)
S4667

>  <Name> (1,559)
Lidocaine hydrochloride

>  <Synonyms> (1,559)
	Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (1,559)
Others

>  <Form> (1,559)
hydrochloride

>  <CAS> (1,559)
73-78-9

>  <URL> (1,559)
http://www.selleckchem.com/products/lidocaine-hydrochloride.html

$$$$
XENAZINE (tetrabenazine).cdx
csChFnd80/03291913072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  1 15  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,560)
1560

>  <Formula> (1,560)
C19H27NO3

>  <MolWeight> (1,560)
317.42258

>  <Cat> (1,560)
S1789

>  <Name> (1,560)
Tetrabenazine (Nitoman, Xenazine)

>  <Synonyms> (1,560)
N/A

>  <Target> (1,560)
5-alpha Reductase

>  <Form> (1,560)
Free Base

>  <CAS> (1,560)
58-46-8

>  <URL> (1,560)
http://www.selleckchem.com/products/Tetrabenazine(Nitoman).html

$$$$
S4689 Deoxycholic acid.cdx
csChFnd80/03291913072D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2125    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6060    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    5.3327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    6.6642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4216    6.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2943    5.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6788    5.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1020    7.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5517    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1904    7.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2437    3.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  6  0  0  0
 12 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  1  0  0  0
 16 25  2  0  0  0  0
 16 26  1  0  0  0  0
 20 27  1  6  0  0  0
  1 28  1  6  0  0  0
  5 29  1  1  0  0  0
 22 30  1  6  0  0  0
  8 31  1  1  0  0  0
  9 32  1  6  0  0  0
 12 33  1  6  0  0  0
M  END
>  <Mol_ID> (1,561)
1561

>  <Formula> (1,561)
C24H40O4

>  <MolWeight> (1,561)
392.572

>  <Cat> (1,561)
S4689

>  <Name> (1,561)
Deoxycholic acid

>  <Synonyms> (1,561)
Deoxycholate, Desoxycholic acid, Cholerebic, Cholorebic

>  <Target> (1,561)
Others

>  <Form> (1,561)
Free Base

>  <CAS> (1,561)
83-44-3

>  <URL> (1,561)
http://www.selleckchem.com/products/deoxycholic-acid.html

$$$$
S4636 Teneligliptin hydrobromide.cdx
csChFnd80/03291913072D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.7000    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    8.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    8.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    9.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685   10.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    9.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   12.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1234    7.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908    6.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276    5.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9970    5.4743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4296    6.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928    7.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9305    4.4376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6395    3.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8519    2.3681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8923    3.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3229    4.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2569    3.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1905    4.0517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6881    1.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5828    3.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1522    5.1843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1118    6.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8994    5.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
A   31
2.5HBr
M  END
>  <Mol_ID> (1,562)
1562

>  <Formula> (1,562)
C22H30N6ORS

>  <MolWeight> (1,562)
426.5782

>  <Cat> (1,562)
S4636

>  <Name> (1,562)
Teneligliptin hydrobromide

>  <Synonyms> (1,562)
Teneligliptin hydrobromide anhydrous

>  <Target> (1,562)
DPP-4

>  <Form> (1,562)
hydrobromide

>  <CAS> (1,562)
906093-29-6

>  <URL> (1,562)
http://www.selleckchem.com/products/teneligliptin-hydrobromide.html

$$$$
AT-406.cdx
csChFnd80/03291913072D

 41 44  0  0  0  0  0  0  0  0999 V2000
   12.1603    7.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1603    6.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3727    5.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5851    6.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,563)
1563

>  <Formula> (1,563)
C32H43N5O4

>  <MolWeight> (1,563)
561.71492

>  <Cat> (1,563)
S2754

>  <Name> (1,563)
AT-406

>  <Synonyms> (1,563)
N/A

>  <Target> (1,563)
IAP

>  <Form> (1,563)
Free Base

>  <CAS> (1,563)
1071992-99-8, 1071992-57-8 (HCl)

>  <URL> (1,563)
http://www.selleckchem.com/products/at-406.html

$$$$
Tazobactam.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,564)
1564

>  <Formula> (1,564)
C10H12N4O5S

>  <MolWeight> (1,564)
300.29108

>  <Cat> (1,564)
S3077

>  <Name> (1,564)
Tazobactam

>  <Synonyms> (1,564)
N/A

>  <Target> (1,564)
Antifection

>  <Form> (1,564)
Free Base

>  <CAS> (1,564)
89786-04-9, 89785-84-2 (sodium salt)

>  <URL> (1,564)
http://www.selleckchem.com/products/tazobactam.html

$$$$
S4673 Etonogestrel.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,565)
1565

>  <Formula> (1,565)
C22H28O2

>  <MolWeight> (1,565)
324.45652

>  <Cat> (1,565)
S4673

>  <Name> (1,565)
Etonogestrel

>  <Synonyms> (1,565)
Implanon, Nexplanon, 3-Oxodesogestrel, 3-keto-Desogestrel

>  <Target> (1,565)
Estrogen/progestogen Receptor

>  <Form> (1,565)
Free Base

>  <CAS> (1,565)
54048-10-1

>  <URL> (1,565)
http://www.selleckchem.com/products/etonogestrel.html

$$$$
S4686 Escin.cdx
csChFnd80/03291913072D

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Aescin

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Free Base

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6805-41-0

>  <URL> (1,566)
http://www.selleckchem.com/products/escin.html

$$$$
TH-302.cdx
csChFnd80/03291913072D

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C9H16Br2N5O4P

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free base

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918633-87-1

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$$$$
S4727 Cinnarizine.cdx
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C26H28N2

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Cinnarizine

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Stugeron|Dimitronal|Stutgin|Cinarizine

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Calcium Channel

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Free Base

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298-57-7

>  <URL> (1,568)
http://www.selleckchem.com/products/cinnarizine.html

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M  END
>  <Mol_ID> (1,569)
1569

>  <Formula> (1,569)
C34H24N6Na4O14S4

>  <MolWeight> (1,569)
960.80524

>  <Cat> (1,569)
S4716

>  <Name> (1,569)
Evans Blue

>  <Synonyms> (1,569)
Direct Blue 53

>  <Target> (1,569)
GluR

>  <Form> (1,569)
sodium salt

>  <CAS> (1,569)
314-13-6

>  <URL> (1,569)
http://www.selleckchem.com/products/evans-blue.html

$$$$
S4711 Esculetin.cdx
csChFnd80/03291913072D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,570)
1570

>  <Formula> (1,570)
C9H6O4

>  <MolWeight> (1,570)
178.14154

>  <Cat> (1,570)
S4711

>  <Name> (1,570)
Esculetin

>  <Synonyms> (1,570)
Cichorigenin|Aesculetin

>  <Target> (1,570)
Others

>  <Form> (1,570)
Free Base

>  <CAS> (1,570)
305-01-1

>  <URL> (1,570)
http://www.selleckchem.com/products/esculetin.html

$$$$
S4719 Kynurenic acid.cdx
csChFnd80/03291913072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  5  9  1  0  0  0  0
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  8 11  1  0  0  0  0
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M  END
>  <Mol_ID> (1,571)
1571

>  <Formula> (1,571)
C10H7NO3

>  <MolWeight> (1,571)
189.16748

>  <Cat> (1,571)
S4719

>  <Name> (1,571)
Kynurenic acid

>  <Synonyms> (1,571)
Quinurenic acid|Kynurenate

>  <Target> (1,571)
Others

>  <Form> (1,571)
Free Base

>  <CAS> (1,571)
492-27-3

>  <URL> (1,571)
http://www.selleckchem.com/products/kynurenic-acid.html

$$$$
S4728 3,3'-Diindolylmethane.cdx
csChFnd80/03291913072D

 19 22  0  0  0  0  0  0  0  0999 V2000
    2.7780    2.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    1.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193    1.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    3.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503    2.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587    3.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4977    1.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7448    2.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143    0.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7321    1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1056    3.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0941    0.3445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0908    1.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4575    4.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4516    3.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
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 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,572)
1572

>  <Formula> (1,572)
C17H14N2

>  <MolWeight> (1,572)
246.30646

>  <Cat> (1,572)
S4728

>  <Name> (1,572)
3,3'-Diindolylmethane

>  <Synonyms> (1,572)
DIM

>  <Target> (1,572)
Others

>  <Form> (1,572)
Free Base

>  <CAS> (1,572)
24962

>  <URL> (1,572)
http://www.selleckchem.com/products/3-3-diindolylmethane.html

$$$$
S4717 Isatin.cdx
csChFnd80/03291913072D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.7604    0.2731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808    1.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    2.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    3.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,573)
1573

>  <Formula> (1,573)
C8H5NO2

>  <MolWeight> (1,573)
147.1308

>  <Cat> (1,573)
S4717

>  <Name> (1,573)
Isatin

>  <Synonyms> (1,573)
2,3-Indolinedione

>  <Target> (1,573)
MAO

>  <Form> (1,573)
Free Base

>  <CAS> (1,573)
91-56-5

>  <URL> (1,573)
http://www.selleckchem.com/products/isatin.html

$$$$
S4715 Benzamide.cdx
csChFnd80/03291913072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.6999    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,574)
1574

>  <Formula> (1,574)
C7H7NO

>  <MolWeight> (1,574)
121.13658

>  <Cat> (1,574)
S4715

>  <Name> (1,574)
Benzamide

>  <Synonyms> (1,574)
Sulfabenzamide|Sulfabenzid|Sulfabenzide|Sulfabenzoylamide|N-Sulfamylbenzamide

>  <Target> (1,574)
Others

>  <Form> (1,574)
Free Base

>  <CAS> (1,574)
55-21-0

>  <URL> (1,574)
http://www.selleckchem.com/products/benzamide.html

$$$$
S4708 Palmitoylethanolamide.cdx
csChFnd80/03291913072D

 21 20  0  0  0  0  0  0  0  0999 V2000
   15.7343    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5056    0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9264    0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2955    0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1552    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0851    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3654    0.0367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1735    2.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9296    0.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5757    0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7102    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4998    0.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0057    0.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0883    0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    0.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    0.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,575)
1575

>  <Formula> (1,575)
C18H37NO2

>  <MolWeight> (1,575)
299.49188

>  <Cat> (1,575)
S4708

>  <Name> (1,575)
Palmitoylethanolamide

>  <Synonyms> (1,575)
Palmidrol|N-palmitoylethanolamine

>  <Target> (1,575)
PPAR

>  <Form> (1,575)
Free Base

>  <CAS> (1,575)
544-31-0

>  <URL> (1,575)
http://www.selleckchem.com/products/palmitoylethanolamide.html

$$$$
S4718 Acetylcholine iodide.cdx
csChFnd80/03291913072D

 11  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    2.3606    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,576)
1576

>  <Formula> (1,576)
C7H16INO2

>  <MolWeight> (1,576)
273.11191

>  <Cat> (1,576)
S4718

>  <Name> (1,576)
Acetylcholine iodide

>  <Synonyms> (1,576)
Acetylcolina

>  <Target> (1,576)
Others

>  <Form> (1,576)
iodide salt

>  <CAS> (1,576)
2260-50-6

>  <URL> (1,576)
http://www.selleckchem.com/products/acetylcholine-iodide.html

$$$$
S4714 (-)-Menthol.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6235    2.1002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6192    3.4946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4011    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    4.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
>  <Mol_ID> (1,577)
1577

>  <Formula> (1,577)
C10H20O

>  <MolWeight> (1,577)
156.2652

>  <Cat> (1,577)
S4714

>  <Name> (1,577)
(-)-Menthol

>  <Synonyms> (1,577)
L-Menthol|Levomenthol|Menthomenthol|Menthacamphor

>  <Target> (1,577)
Others

>  <Form> (1,577)
Free Base

>  <CAS> (1,577)
2216-51-5

>  <URL> (1,577)
http://www.selleckchem.com/products/-menthol.html

$$$$
TEGISON (etretinate).cdx
csChFnd80/03291913072D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,578)
1578

>  <Formula> (1,578)
C23H30O3

>  <MolWeight> (1,578)
354.4825

>  <Cat> (1,578)
S4699

>  <Name> (1,578)
Etretinate

>  <Synonyms> (1,578)
N/A

>  <Target> (1,578)
Retinoid Receptor

>  <Form> (1,578)
Free Base

>  <CAS> (1,578)
54350-48-0

>  <URL> (1,578)
http://www.selleckchem.com/products/etretinate.html

$$$$
S4726 Lauric Acid.cdx
csChFnd80/03291913072D

 14 13  0  0  0  0  0  0  0  0999 V2000
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,579)
1579

>  <Formula> (1,579)
C12H24O2

>  <MolWeight> (1,579)
200.31776

>  <Cat> (1,579)
S4726

>  <Name> (1,579)
Lauric Acid

>  <Synonyms> (1,579)
N/A

>  <Target> (1,579)
Others

>  <Form> (1,579)
Free Base

>  <CAS> (1,579)
143-07-7

>  <URL> (1,579)
http://www.selleckchem.com/products/lauric-acid.html

$$$$
S4725 Benzenesulfonamide.cdx
csChFnd80/03291913072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,580)
1580

>  <Formula> (1,580)
C6H7NO2S

>  <MolWeight> (1,580)
157.19028

>  <Cat> (1,580)
S4725

>  <Name> (1,580)
Benzenesulfonamide

>  <Synonyms> (1,580)
N/A

>  <Target> (1,580)
Carbonic Anhydrase

>  <Form> (1,580)
Free Base

>  <CAS> (1,580)
36070

>  <URL> (1,580)
http://www.selleckchem.com/products/benzenesulfonamide.html

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,581)
1581

>  <Formula> (1,581)
C6H12O5

>  <MolWeight> (1,581)
164.15648

>  <Cat> (1,581)
S4701

>  <Name> (1,581)
2-Deoxy-D-glucose

>  <Synonyms> (1,581)
2-deoxyglucose, NSC 15193

>  <Target> (1,581)
Others

>  <Form> (1,581)
Free Base

>  <CAS> (1,581)
154-17-6

>  <URL> (1,581)
http://www.selleckchem.com/products/2-deoxy-d-glucose.html

$$$$
S4710 Picolinamide.cdx
csChFnd80/03291913072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,582)
1582

>  <Formula> (1,582)
C6H6N2O

>  <MolWeight> (1,582)
122.12464

>  <Cat> (1,582)
S4710

>  <Name> (1,582)
Picolinamide

>  <Synonyms> (1,582)
2-Pyridinecarboxamide, Picolinoylamide, 2-Carbamoylpyridine

>  <Target> (1,582)
PARP

>  <Form> (1,582)
Free Base

>  <CAS> (1,582)
1452-77-3

>  <URL> (1,582)
http://www.selleckchem.com/products/picolinamide.html

$$$$
S4723 (-)Epicatechin.cdx
csChFnd80/03291913072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,583)
1583

>  <Formula> (1,583)
C15H14O6

>  <MolWeight> (1,583)
290.26806

>  <Cat> (1,583)
S4723

>  <Name> (1,583)
(-)Epicatechin

>  <Synonyms> (1,583)
L-Epicatechin, (-)-Epicatechol

>  <Target> (1,583)
Others

>  <Form> (1,583)
Free Base

>  <CAS> (1,583)
490-46-0

>  <URL> (1,583)
http://www.selleckchem.com/products/-epicatechin.html

$$$$
PERPHENAZINE (perphenazine).cdx
csChFnd80/03291913072D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,584)
1584

>  <Formula> (1,584)
C21H26ClN3OS

>  <MolWeight> (1,584)
403.96864

>  <Cat> (1,584)
S4731

>  <Name> (1,584)
Perphenazine

>  <Synonyms> (1,584)
Perphenazine, Perphenazin, Trilafon, Etaperazine

>  <Target> (1,584)
Dopamine Receptor

>  <Form> (1,584)
Free Base

>  <CAS> (1,584)
58-39-9

>  <URL> (1,584)
http://www.selleckchem.com/products/perphenazine.html

$$$$
Prochlorperazine dimaleate salt.cdx
csChFnd80/03291913072D

 41 42  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.8816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    3.8816    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    9.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995   10.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9805    6.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1899    7.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7734    7.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7756    8.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9849    9.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4802    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4846    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  2  1  0  0  0  0
  9 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 26 33  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 34 41  2  0  0  0  0
M  END
>  <Mol_ID> (1,585)
1585

>  <Formula> (1,585)
C28H32ClN3O8S

>  <MolWeight> (1,585)
606.08698

>  <Cat> (1,585)
S4631

>  <Name> (1,585)
Prochlorperazine dimaleate salt

>  <Synonyms> (1,585)
Prochlorperazin, Compazine, Capazine, Stemetil

>  <Target> (1,585)
Dopamine Receptor

>  <Form> (1,585)
dimaleate

>  <CAS> (1,585)
30718

>  <URL> (1,585)
http://www.selleckchem.com/products/prochlorperazine.html

$$$$
S4732 MPTP hydrochloride.cdx
csChFnd80/03291913072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353    0.1664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,586)
1586

>  <Formula> (1,586)
C12H16ClN

>  <MolWeight> (1,586)
209.71514

>  <Cat> (1,586)
S4732

>  <Name> (1,586)
MPTP hydrochloride

>  <Synonyms> (1,586)
N/A

>  <Target> (1,586)
Dopamine Receptor

>  <Form> (1,586)
hydrochloride

>  <CAS> (1,586)
23007-85-4

>  <URL> (1,586)
http://www.selleckchem.com/products/mptp-hydrochloride.html

$$$$
MK4827.cdx
csChFnd80/03291913072D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  0  0  0  0
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M  END
>  <Mol_ID> (1,587)
1587

>  <Formula> (1,587)
C19H20N4O

>  <MolWeight> (1,587)
320.3883

>  <Cat> (1,587)
S2741

>  <Name> (1,587)
MK-4827(Niraparib)

>  <Synonyms> (1,587)
N/A

>  <Target> (1,587)
PARP

>  <Form> (1,587)
Free Base

>  <CAS> (1,587)
1038915-60-4

>  <URL> (1,587)
http://www.selleckchem.com/products/mk-4827.html

$$$$
S4735 Salvianolic acid B.cdx
csChFnd80/03291913072D

 52 56  0  0  0  0  0  0  0  0999 V2000
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   12.2911    3.9469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9455    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    4.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1128    2.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7306    5.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2825    1.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5127    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1015    5.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7406    6.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,588)
1588

>  <Formula> (1,588)
C36H30O16

>  <MolWeight> (1,588)
718.6138

>  <Cat> (1,588)
S4735

>  <Name> (1,588)
Salvianolic acid B

>  <Synonyms> (1,588)
Lithospermate B

>  <Target> (1,588)
Others

>  <Form> (1,588)
Free Base

>  <CAS> (1,588)
121521-90-2

>  <URL> (1,588)
http://www.selleckchem.com/products/salvianolic-acid-b.html

$$$$
S4734 Retigabine 2HCl.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,589)
1589

>  <Formula> (1,589)
C16H20Cl2FN3O2

>  <MolWeight> (1,589)
376.2533032

>  <Cat> (1,589)
S4734

>  <Name> (1,589)
Retigabine 2HCl

>  <Synonyms> (1,589)
N-(2-amino-4-[fluorobenzylamino]-phenyl) carbamic acid (2HCl), D-23129 2HCl

>  <Target> (1,589)
Potassium Channel

>  <Form> (1,589)
dihydrochloride

>  <CAS> (1,589)
150812-13-8

>  <URL> (1,589)
http://www.selleckchem.com/products/retigabine-2hcl.html

$$$$
S4736 Trapidil.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,590)
1590

>  <Formula> (1,590)
C10H15N5

>  <MolWeight> (1,590)
205.2596

>  <Cat> (1,590)
S4736

>  <Name> (1,590)
Trapidil

>  <Synonyms> (1,590)
Rocornal, Trapymin, Avantrin, Trapymine

>  <Target> (1,590)
PDGFR

>  <Form> (1,590)
Free Base

>  <CAS> (1,590)
15421-84-8

>  <URL> (1,590)
http://www.selleckchem.com/products/trapidil.html

$$$$
S4747 Jervine.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,591)
1591

>  <Formula> (1,591)
C27H39NO3

>  <MolWeight> (1,591)
425.60346

>  <Cat> (1,591)
S4747

>  <Name> (1,591)
Jervine

>  <Synonyms> (1,591)
11-Ketocyclopamine

>  <Target> (1,591)
Hedgehog/Smoothened

>  <Form> (1,591)
Free Base

>  <CAS> (1,591)
469-59-0

>  <URL> (1,591)
http://www.selleckchem.com/products/jervine.html

$$$$
S4746 (20S)-Protopanaxadiol.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,592)
1592

>  <Formula> (1,592)
C30H52O3

>  <MolWeight> (1,592)
460.73208

>  <Cat> (1,592)
S4746

>  <Name> (1,592)
(20S)-Protopanaxadiol

>  <Synonyms> (1,592)
20-Epiprotopanaxadiol

>  <Target> (1,592)
Others

>  <Form> (1,592)
Free Base

>  <CAS> (1,592)
30636-90-9

>  <URL> (1,592)
http://www.selleckchem.com/products/20s-protopanaxadiol.html

$$$$
S4739 Oxyresveratrol.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,593)
1593

>  <Formula> (1,593)
C14H12O4

>  <MolWeight> (1,593)
244.24268

>  <Cat> (1,593)
S4739

>  <Name> (1,593)
Oxyresveratrol

>  <Synonyms> (1,593)
Tetrahydroxystilbene, 2,3',4,5'-tetrahydroxystilbene

>  <Target> (1,593)
Others

>  <Form> (1,593)
Free Base

>  <CAS> (1,593)
29700-22-9

>  <URL> (1,593)
http://www.selleckchem.com/products/oxyresveratrol.html

$$$$
S4738 Arctiin.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,594)
1594

>  <Formula> (1,594)
C27H34O11

>  <MolWeight> (1,594)
534.55226

>  <Cat> (1,594)
S4738

>  <Name> (1,594)
Arctiin

>  <Synonyms> (1,594)
Arctigenin-4-Glucoside, NSC 315527

>  <Target> (1,594)
Others

>  <Form> (1,594)
Free Base

>  <CAS> (1,594)
20362-31-6

>  <URL> (1,594)
http://www.selleckchem.com/products/arctiin.html

$$$$
S4737 Psoralen.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,595)
1595

>  <Formula> (1,595)
C11H6O3

>  <MolWeight> (1,595)
186.16354

>  <Cat> (1,595)
S4737

>  <Name> (1,595)
Psoralen

>  <Synonyms> (1,595)
psoralene, Ficusin, Furocoumarin

>  <Target> (1,595)
DNA/RNA Synthesis

>  <Form> (1,595)
Free Base

>  <CAS> (1,595)
66-97-7

>  <URL> (1,595)
http://www.selleckchem.com/products/psoralen.html

$$$$
Genistin.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,596)
1596

>  <Formula> (1,596)
C21H20O10

>  <MolWeight> (1,596)
432.3775

>  <Cat> (1,596)
S2301

>  <Name> (1,596)
Genistin (Genistoside)

>  <Synonyms> (1,596)
Genistoside, Genistine, Genistein 7-glucoside, Genistein glucoside

>  <Target> (1,596)
Others

>  <Form> (1,596)
Free Base

>  <CAS> (1,596)
529-59-9

>  <URL> (1,596)
http://www.selleckchem.com/products/Genistin(Genistoside).html

$$$$
S4742 Rebaudioside C.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,597)
1597

>  <Formula> (1,597)
C44H70O22

>  <MolWeight> (1,597)
951.0134

>  <Cat> (1,597)
S4742

>  <Name> (1,597)
Rebaudioside C

>  <Synonyms> (1,597)
Dulcoside B

>  <Target> (1,597)
Others

>  <Form> (1,597)
Free Base

>  <CAS> (1,597)
63550-99-2

>  <URL> (1,597)
http://www.selleckchem.com/products/rebaudioside-c.html

$$$$
S4743 Wogonin.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,598)
1598

>  <Formula> (1,598)
C16H12O5

>  <MolWeight> (1,598)
284.26348

>  <Cat> (1,598)
S4743

>  <Name> (1,598)
Wogonin

>  <Synonyms> (1,598)
Vogonin

>  <Target> (1,598)
CDK

>  <Form> (1,598)
Free Base

>  <CAS> (1,598)
632-85-9

>  <URL> (1,598)
http://www.selleckchem.com/products/wogonin.html

$$$$
S4749 Citalopram HBr.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,599)
1599

>  <Formula> (1,599)
C20H22BrFN2O

>  <MolWeight> (1,599)
405.3038832

>  <Cat> (1,599)
S4749

>  <Name> (1,599)
Citalopram HBr

>  <Synonyms> (1,599)
Nitalapram HBr, Prepram HBr, Bonitrile HBr, Lu 10-171 HBr

>  <Target> (1,599)
5-HT Receptor

>  <Form> (1,599)
hydrobromide

>  <CAS> (1,599)
59729-32-7

>  <URL> (1,599)
http://www.selleckchem.com/products/citalopram-hbr.html

$$$$
S4748 Ondansetron HCl.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,600)
1600

>  <Formula> (1,600)
C18H24ClN3O3

>  <MolWeight> (1,600)
365.85446

>  <Cat> (1,600)
S4748

>  <Name> (1,600)
Ondansetron Hydrochloride Dihydrate

>  <Synonyms> (1,600)
N/A

>  <Target> (1,600)
5-HT Receptor

>  <Form> (1,600)
hydrochloride

>  <CAS> (1,600)
103639-04-9

>  <URL> (1,600)
http://www.selleckchem.com/products/ondansetron-hcl.html

$$$$
S4752 Corticosterone.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,601)
1601

>  <Formula> (1,601)
C21H30O4

>  <MolWeight> (1,601)
346.4605

>  <Cat> (1,601)
S4752

>  <Name> (1,601)
Corticosterone

>  <Synonyms> (1,601)
17-deoxycortisol, 11¦Â,21-dihydroxyprogesterone

>  <Target> (1,601)
Glucocorticoid Receptor

>  <Form> (1,601)
Free Base

>  <CAS> (1,601)
50-22-6

>  <URL> (1,601)
http://www.selleckchem.com/products/corticosterone.html

$$$$
Imidapril hydrochloride.cdx
csChFnd80/03291913072D

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,602)
1602

>  <Formula> (1,602)
C20H28ClN3O6

>  <MolWeight> (1,602)
441.90582

>  <Cat> (1,602)
S2109

>  <Name> (1,602)
Imidapril HCl

>  <Synonyms> (1,602)
N/A

>  <Target> (1,602)
RAAS

>  <Form> (1,602)
Hydrochloride

>  <CAS> (1,602)
89396-94-1

>  <URL> (1,602)
http://www.selleckchem.com/products/imidapril-tanatril.html

$$$$
S4678 Povidone iodine.cdx
csChFnd80/03291913072D

 12 10  0  0  0  0  0  0  0  0999 V2000
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A   11
n
A   12
xI2
M  END
>  <Mol_ID> (1,603)
1603

>  <Formula> (1,603)
C8H15NOR2

>  <MolWeight> (1,603)
141.2108

>  <Cat> (1,603)
S4678

>  <Name> (1,603)
Povidone iodine

>  <Synonyms> (1,603)
Betadine, PVP iodine, PVP-I, Isodine

>  <Target> (1,603)
Antifection

>  <Form> (1,603)
iodine

>  <CAS> (1,603)
25655-41-8

>  <URL> (1,603)
http://www.selleckchem.com/products/povidone-iodine.html

$$$$
Azatadine dimaleate.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,604)
1604

>  <Formula> (1,604)
C28H30N2O8

>  <MolWeight> (1,604)
522.5464

>  <Cat> (1,604)
S3186

>  <Name> (1,604)
Azatadine dimaleate

>  <Synonyms> (1,604)
SCH10649

>  <Target> (1,604)
Histamine Receptor

>  <Form> (1,604)
Dimaleate

>  <CAS> (1,604)
3978-86-7

>  <URL> (1,604)
http://www.selleckchem.com/products/azatadine-dimaleate.html

$$$$
S1499 Cefaclor.cdx
csChFnd80/03291913072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    8.7728    4.9875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,605)
1605

>  <Formula> (1,605)
C15H16ClN3O5S

>  <MolWeight> (1,605)
385.82264

>  <Cat> (1,605)
S1499

>  <Name> (1,605)
Cefaclor

>  <Synonyms> (1,605)
Cefachlor, Cefaclorum

>  <Target> (1,605)
Antifection

>  <Form> (1,605)
monohydrate

>  <CAS> (1,605)
70356-03-5

>  <URL> (1,605)
http://www.selleckchem.com/products/Cefaclor-(Ceclor).html

$$$$
S4753  Ganoderic acid A.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,606)
1606

>  <Formula> (1,606)
C30H44O7

>  <MolWeight> (1,606)
516.66616

>  <Cat> (1,606)
S4753

>  <Name> (1,606)
Ganoderic acid A

>  <Synonyms> (1,606)
N/A

>  <Target> (1,606)
others

>  <Form> (1,606)
free base

>  <CAS> (1,606)
81907-62-2

>  <URL> (1,606)
http://www.selleckchem.com/products/ganoderic-acid-a.html

$$$$
Stavudine.cdx
csChFnd80/03291913072D

 16 17  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,607)
1607

>  <Formula> (1,607)
C10H12N2O4

>  <MolWeight> (1,607)
224.21328

>  <Cat> (1,607)
S1398

>  <Name> (1,607)
Stavudine

>  <Synonyms> (1,607)
BMY-27857, Sanilvudine, NSC 163661

>  <Target> (1,607)
Reverse Transcriptase

>  <Form> (1,607)
free base

>  <CAS> (1,607)
3056-17-5

>  <URL> (1,607)
http://selleckchem.com/products/Stavudine.html

$$$$
NS-187.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,608)
1608

>  <Formula> (1,608)
C30H31F3N8O

>  <MolWeight> (1,608)
576.6153496

>  <Cat> (1,608)
S1369

>  <Name> (1,608)
Bafetinib (INNO-406)

>  <Synonyms> (1,608)
NS-187

>  <Target> (1,608)
Abl,Lyn

>  <Form> (1,608)
Free Base

>  <CAS> (1,608)
859212-16-1

>  <URL> (1,608)
http://www.selleckchem.com/products/Bafetinib.html

$$$$
S3608 Demethylzeylasteral.cdx
csChFnd80/03291913072D

 36 40  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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  7 23  2  0  0  0  0
 21 24  1  0  0  0  0
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  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
 10 29  1  1  0  0  0
 11 30  1  1  0  0  0
 18 31  1  1  0  0  0
 17 32  1  1  0  0  0
 12 33  1  6  0  0  0
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M  END
>  <Mol_ID> (1,609)
1609

>  <Formula> (1,609)
C29H36O6

>  <MolWeight> (1,609)
480.59254

>  <Cat> (1,609)
S3608

>  <Name> (1,609)
Demethylzeylasteral (T-96)

>  <Synonyms> (1,609)
N/A

>  <Target> (1,609)
UGT1A6,UGT2B7

>  <Form> (1,609)
free base

>  <CAS> (1,609)
107316-88-1

>  <URL> (1,609)
http://www.selleckchem.com/products/demethylzeylasteral-t-96.html

$$$$
S4757 Dihydrotestosterone.cdx
csChFnd80/03291913072D

 25 28  0  0  0  0  0  0  0  0999 V2000
    6.0595    2.8168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  6  1  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
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  7 14  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  6  0  0  0
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M  END
>  <Mol_ID> (1,610)
1610

>  <Formula> (1,610)
C19H30O2

>  <MolWeight> (1,610)
290.4403

>  <Cat> (1,610)
S4757

>  <Name> (1,610)
Dihydrotestosterone (DHT)

>  <Synonyms> (1,610)
androstanolone, stanolone, 5¦Á-DHT

>  <Target> (1,610)
androgen receptor

>  <Form> (1,610)
free base

>  <CAS> (1,610)
521-18-6

>  <URL> (1,610)
http://www.selleckchem.com/products/dihydrotestosterone.html

$$$$
S3612 Rosmarinic acid.cdx
csChFnd80/03291913072D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.9118    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3366    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  5  2  1  1  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
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  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
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  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
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 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
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 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
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M  END
>  <Mol_ID> (1,611)
1611

>  <Formula> (1,611)
C18H16O8

>  <MolWeight> (1,611)
360.31484

>  <Cat> (1,611)
S3612

>  <Name> (1,611)
Rosmarinic acid

>  <Synonyms> (1,611)
Rosemary acid

>  <Target> (1,611)
IKK ¦Â

>  <Form> (1,611)
free base

>  <CAS> (1,611)
20283-92-5

>  <URL> (1,611)
http://www.selleckchem.com/products/rosmarinic-acid.html

$$$$
S3618 Acetylspiramycin.cdx
csChFnd80/03291913072D

 62 65  0  0  0  0  0  0  0  0999 V2000
   10.7783    7.4227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7783    5.9523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6598    8.0876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9672    8.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,612)
1612

>  <Formula> (1,612)
C45H76N2O15

>  <MolWeight> (1,612)
885.08934

>  <Cat> (1,612)
S3618

>  <Name> (1,612)
Acetylspiramycin (ASPM)

>  <Synonyms> (1,612)
Spiramycin II, Foromacidin B

>  <Target> (1,612)
Others

>  <Form> (1,612)
free base

>  <CAS> (1,612)
24916-51-6

>  <URL> (1,612)
http://www.selleckchem.com/products/acetylspiramycin.html

$$$$
S3605 Borneol.cdx
csChFnd80/03291913072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.6382    1.8442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7767    3.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028    1.1012    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    1.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963    2.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9219    4.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    4.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7698    3.5671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  5  1  1  0  0  0
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  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
M  END
>  <Mol_ID> (1,613)
1613

>  <Formula> (1,613)
C10H18O

>  <MolWeight> (1,613)
154.24932

>  <Cat> (1,613)
S3605

>  <Name> (1,613)
Borneol

>  <Synonyms> (1,613)
N/A

>  <Target> (1,613)
TRPM8

>  <Form> (1,613)
free base

>  <CAS> (1,613)
507-70-0

>  <URL> (1,613)
http://www.selleckchem.com/products/borneol.html

$$$$
S3606 Fangchinoline.cdx
csChFnd80/03291913072D

 45 51  0  0  0  0  0  0  0  0999 V2000
    2.4346    8.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4346    6.7576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.7207    6.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3874    6.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2414   10.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    5.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5568    7.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7403    3.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0646    5.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    4.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
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M  END
>  <Mol_ID> (1,614)
1614

>  <Formula> (1,614)
C37H40N2O6

>  <MolWeight> (1,614)
608.7233

>  <Cat> (1,614)
S3606

>  <Name> (1,614)
Fangchinoline

>  <Synonyms> (1,614)
N/A

>  <Target> (1,614)
HIV-1

>  <Form> (1,614)
free base

>  <CAS> (1,614)
33889-68-8

>  <URL> (1,614)
http://www.selleckchem.com/products/fangchinoline.html

$$$$
S3691 4-Chlorosalicylic acid.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6385    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    2.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0028    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,615)
1615

>  <Formula> (1,615)
C7H5ClO3

>  <MolWeight> (1,615)
172.5658

>  <Cat> (1,615)
S3691

>  <Name> (1,615)
4-Chloro-2-hydroxybenzoic acid

>  <Synonyms> (1,615)
4-chloro salicylic acid

>  <Target> (1,615)
Others

>  <Form> (1,615)
free base

>  <CAS> (1,615)
5106-98-9

>  <URL> (1,615)
http://www.selleckchem.com/products/4-chlorosalicylic-acid.html

$$$$
S3692 N-Ethylmaleimide.cdx
csChFnd80/03291913072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4560    2.0987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325    2.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    2.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    4.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    4.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    2.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,616)
1616

>  <Formula> (1,616)
C6H7NO2

>  <MolWeight> (1,616)
125.12528

>  <Cat> (1,616)
S3692

>  <Name> (1,616)
N-Ethylmaleimide (NEM)

>  <Synonyms> (1,616)
N/A

>  <Target> (1,616)
cysteine peptidases

>  <Form> (1,616)
free base

>  <CAS> (1,616)
128-53-0

>  <URL> (1,616)
http://www.selleckchem.com/products/n-ethylmaleimide-nem.html

$$$$
S3696 PTP Inhibitor I.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6288    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    2.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    4.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2468    2.8061    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,617)
1617

>  <Formula> (1,617)
C8H7BrO2

>  <MolWeight> (1,617)
215.04398

>  <Cat> (1,617)
S3696

>  <Name> (1,617)
PTP Inhibitor I

>  <Synonyms> (1,617)
¦Á-Bromo-4-hydroxyacetophenone,SHP-1 Inhibitor II

>  <Target> (1,617)
protein tyrosine phosphatase

>  <Form> (1,617)
free base

>  <CAS> (1,617)
2491-38-5

>  <URL> (1,617)
http://www.selleckchem.com/products/ptp-inhibitor-i.html

$$$$
S3698 Nortriptyline (hydrochloride).cdx
csChFnd80/03291913072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.8680    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638    4.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    4.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5262    6.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538    3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826    6.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817    3.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    2.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948    7.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785    6.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5061    4.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958    7.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612    6.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603    4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8684    5.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2557    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4643    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1411    2.0332    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,618)
1618

>  <Formula> (1,618)
C19H22ClN

>  <MolWeight> (1,618)
299.83768

>  <Cat> (1,618)
S3698

>  <Name> (1,618)
Nortriptyline hydrochloride

>  <Synonyms> (1,618)
ELF-101 hydrochloride, EN-7048 hydrochloride, Desmethylamitriptyline hydrochloride

>  <Target> (1,618)
Kv channels

>  <Form> (1,618)
hydrochloride

>  <CAS> (1,618)
894-71-3

>  <URL> (1,618)
http://www.selleckchem.com/products/nortriptyline-hydrochloride.html

$$$$
S3700 DHBP (dibromide).cdx
csChFnd80/03291913072D

 28 27  0  0  0  0  0  0  0  0999 V2000
   10.9532    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1656    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9532    0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656    2.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1656    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3812    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7138    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5606    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3859    4.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5983    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5606    0.7746    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.6049    4.2005    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2746    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8183    4.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0308    4.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2432    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4556    4.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6681    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8805    4.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0929    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1790    2.3289    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   15.8561    2.5476    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,619)
1619

>  <Formula> (1,619)
C24H38Br2N2

>  <MolWeight> (1,619)
514.37992

>  <Cat> (1,619)
S3700

>  <Name> (1,619)
DHBP dibromide

>  <Synonyms> (1,619)
1,1'-diheptyl-4,4'-bipyridinium dibromide

>  <Target> (1,619)
Others

>  <Form> (1,619)
dibromide

>  <CAS> (1,619)
1555692

>  <URL> (1,619)
http://www.selleckchem.com/products/dhbp-dibromide.html

$$$$
S3701 Benactyzine hydrochloride.cdx
csChFnd80/03291913072D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.6286    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    4.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768    4.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4903    4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7022    4.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7022    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9149    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9148    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1272    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5163    1.5549    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  2  1  0  0  0  0
  3 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24  3  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,620)
1620

>  <Formula> (1,620)
C20H26ClNO3

>  <MolWeight> (1,620)
363.87834

>  <Cat> (1,620)
S3701

>  <Name> (1,620)
Benactyzine hydrochloride

>  <Synonyms> (1,620)
N/A

>  <Target> (1,620)
AChR

>  <Form> (1,620)
hydrochloride

>  <CAS> (1,620)
57-37-4

>  <URL> (1,620)
http://www.selleckchem.com/products/benactyzine-hydrochloride.html

$$$$
S3687 Urea.cdx
csChFnd80/03291913072D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
M  END
>  <Mol_ID> (1,621)
1621

>  <Formula> (1,621)
CH4N2O

>  <MolWeight> (1,621)
60.05526

>  <Cat> (1,621)
S3687

>  <Name> (1,621)
Urea

>  <Synonyms> (1,621)
Carbamide, Carbonyldiamide, Ureophil

>  <Target> (1,621)
Others

>  <Form> (1,621)
free base

>  <CAS> (1,621)
57-13-6

>  <URL> (1,621)
http://www.selleckchem.com/products/urea.html

$$$$
S3699 2,3-Butanedione-2-monoxime.cdx
csChFnd80/03291913072D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    3.5111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177    4.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,622)
1622

>  <Formula> (1,622)
C4H7NO2

>  <MolWeight> (1,622)
101.10388

>  <Cat> (1,622)
S3699

>  <Name> (1,622)
2,3-Butanedione-2-monoxime

>  <Synonyms> (1,622)
Diacetyl monoxime, Diacetylmonoxime

>  <Target> (1,622)
skeletal muscle myosin-II

>  <Form> (1,622)
free base

>  <CAS> (1,622)
57-71-6

>  <URL> (1,622)
http://www.selleckchem.com/products/2-3-butanedione-2-monoxime.html

$$$$
S3634 6-Hydroxyflavone.cdx
csChFnd80/03291913072D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6263    2.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    4.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0566    4.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    2.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2513    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4610    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6815    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,623)
1623

>  <Formula> (1,623)
C15H10O3

>  <MolWeight> (1,623)
238.2381

>  <Cat> (1,623)
S3634

>  <Name> (1,623)
6-Hydroxyflavone (6-HF)

>  <Synonyms> (1,623)
N/A

>  <Target> (1,623)
GABAA receptors

>  <Form> (1,623)
free base

>  <CAS> (1,623)
6665-83-4

>  <URL> (1,623)
http://www.selleckchem.com/products/6-hydroxyflavone-6-hf.html

$$$$
S3616 Asiaticoside.cdx
csChFnd80/03291913072D

 70 77  0  0  0  0  0  0  0  0999 V2000
   11.8879   14.3792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   15.0858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8879   13.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1895   13.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433   14.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6611   16.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   12.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3940   12.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2955   14.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   16.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433   12.9846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2257   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8879   17.1864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3875   17.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9012   10.9398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2257   12.2784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4433   11.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0079   14.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8879   18.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5439   10.9398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5893    9.7498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0079   13.0128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2257   10.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1420   13.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8656    9.7498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9012    8.5975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9462    9.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5439    8.5975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6169    7.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8989    5.9018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3215    5.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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 16  9  1  1  0  0  0
 11 14  1  0  0  0  0
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 13 19  1  0  0  0  0
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 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
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 19 23  1  0  0  0  0
 21 26  1  0  0  0  0
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 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
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 31 37  1  0  0  0  0
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 45 48  1  0  0  0  0
 46 49  1  0  0  0  0
 46 50  1  6  0  0  0
 48 51  1  0  0  0  0
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 49 53  1  1  0  0  0
 49 51  1  0  0  0  0
 51 54  1  6  0  0  0
 55 54  1  1  0  0  0
 55 56  1  0  0  0  0
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 52 70  1  0  0  0  0
M  END
>  <Mol_ID> (1,624)
1624

>  <Formula> (1,624)
C48H78O19

>  <MolWeight> (1,624)
959.12152

>  <Cat> (1,624)
S3616

>  <Name> (1,624)
Asiaticoside

>  <Synonyms> (1,624)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (1,624)
Others

>  <Form> (1,624)
free base

>  <CAS> (1,624)
16830-15-2

>  <URL> (1,624)
http://www.selleckchem.com/products/asiaticoside.html

$$$$
S3617 (20S)-Protopanaxatriol.cdx
csChFnd80/03291913072D

 36 39  0  0  0  0  0  0  0  0999 V2000
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    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3247    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1 30  1  1  0  0  0
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M  END
>  <Mol_ID> (1,625)
1625

>  <Formula> (1,625)
C30H52O4

>  <MolWeight> (1,625)
476.73148

>  <Cat> (1,625)
S3617

>  <Name> (1,625)
(20S)-Protopanaxatriol

>  <Synonyms> (1,625)
g-PPT, 20(S)-APPT

>  <Target> (1,625)
GR,ER

>  <Form> (1,625)
free base

>  <CAS> (1,625)
34080-08-5

>  <URL> (1,625)
http://www.selleckchem.com/products/20s-protopanaxatriol.html

$$$$
S3632 Trichloroisocyanuric acid.cdx
csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,626)
1626

>  <Formula> (1,626)
C3Cl3N3O3

>  <MolWeight> (1,626)
232.4094

>  <Cat> (1,626)
S3632

>  <Name> (1,626)
Trichloroisocyanuric acid

>  <Synonyms> (1,626)
N/A

>  <Target> (1,626)
Others

>  <Form> (1,626)
free base

>  <CAS> (1,626)
87-90-1

>  <URL> (1,626)
http://www.selleckchem.com/products/trichloroisocyanuric-acid.html

$$$$
S3633 Pyrrolidinedithiocarbamate (ammonium).cdx
csChFnd80/03291913072D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.1810    2.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012    2.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0618    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488    4.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489    4.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,627)
1627

>  <Formula> (1,627)
C5H12N2S2

>  <MolWeight> (1,627)
164.29218

>  <Cat> (1,627)
S3633

>  <Name> (1,627)
Pyrrolidinedithiocarbamate ammonium

>  <Synonyms> (1,627)
APDC, PDTC

>  <Target> (1,627)
NF-¦ÊB

>  <Form> (1,627)
ammonium salt

>  <CAS> (1,627)
5108-96-3

>  <URL> (1,627)
http://www.selleckchem.com/products/pyrrolidinedithiocarbamate-ammoniumammonium.html

$$$$
S3622 Diammonium Glycyrrhizinate.cdx
csChFnd80/03291913072D

 65 69  0  0  0  0  0  0  0  0999 V2000
   13.3576    6.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434    4.8745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.7147    4.8745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4287    3.4637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8752    9.1247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9289    5.5710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,628)
1628

>  <Formula> (1,628)
C42H68N2O16

>  <MolWeight> (1,628)
856.99312

>  <Cat> (1,628)
S3622

>  <Name> (1,628)
Diammonium Glycyrrhizinate

>  <Synonyms> (1,628)
N/A

>  <Target> (1,628)
Others

>  <Form> (1,628)
ammonium salt 

>  <CAS> (1,628)
79165-06-3

>  <URL> (1,628)
http://www.selleckchem.com/products/diammonium-glycyrrhizinate.html

$$$$
S3611 (+)-Fangchinoline.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,629)
1629

>  <Formula> (1,629)
C37H40N2O6

>  <MolWeight> (1,629)
608.7233

>  <Cat> (1,629)
S3611

>  <Name> (1,629)
(+)-Fangchinoline

>  <Synonyms> (1,629)
(+)-Limacine, Tetrandrine B, Hanfangichin B

>  <Target> (1,629)
Others

>  <Form> (1,629)
free base

>  <CAS> (1,629)
436-77-1

>  <URL> (1,629)
http://www.selleckchem.com/products/s-s-fangchinoline.html

$$$$
S3613 Scoparone.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,630)
1630

>  <Formula> (1,630)
C11H10O4

>  <MolWeight> (1,630)
206.1947

>  <Cat> (1,630)
S3613

>  <Name> (1,630)
Scoparone

>  <Synonyms> (1,630)
6,7-dimethoxycoumarin, Aesculetin dimethyl ether, 6,7-Dimethylesculetin, Escoparone

>  <Target> (1,630)
Others

>  <Form> (1,630)
free base

>  <CAS> (1,630)
120-08-1

>  <URL> (1,630)
http://www.selleckchem.com/products/scoparone.html

$$$$
S3615 Dehydrocostus Lactone.cdx
csChFnd80/03291913072D

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  3 10  1  0  0  0  0
  5 14  2  0  0  0  0
  8 15  2  0  0  0  0
 12 16  2  0  0  0  0
  4 17  2  0  0  0  0
 13 18  1  6  0  0  0
  9 19  1  6  0  0  0
M  END
>  <Mol_ID> (1,631)
1631

>  <Formula> (1,631)
C15H18O2

>  <MolWeight> (1,631)
230.30222

>  <Cat> (1,631)
S3615

>  <Name> (1,631)
Dehydrocostus Lactone

>  <Synonyms> (1,631)
N/A

>  <Target> (1,631)
 IKK¦Â

>  <Form> (1,631)
free base

>  <CAS> (1,631)
477-43-0

>  <URL> (1,631)
http://www.selleckchem.com/products/dehydrocostus-lactone.html

$$$$
S3629 Syringic acid.cdx
csChFnd80/03291913072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8440    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    3.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2698    2.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    1.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    6.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,632)
1632

>  <Formula> (1,632)
C9H10O5

>  <MolWeight> (1,632)
198.1727

>  <Cat> (1,632)
S3629

>  <Name> (1,632)
Syringic acid

>  <Synonyms> (1,632)
3,5-dimethyl ether Gallic Acid, 3,5-dimethoxy-4-hydroxy Benzoic Acid, NSC 2129, SYRA

>  <Target> (1,632)
Others

>  <Form> (1,632)
free base

>  <CAS> (1,632)
530-57-4

>  <URL> (1,632)
http://www.selleckchem.com/products/syringic-acid.html

$$$$
S3630 Methyl Vanillate.cdx
csChFnd80/03291913072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6085    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    4.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    4.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326    4.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    6.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    0.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,633)
1633

>  <Formula> (1,633)
C9H10O4

>  <MolWeight> (1,633)
182.1733

>  <Cat> (1,633)
S3630

>  <Name> (1,633)
Methyl Vanillate

>  <Synonyms> (1,633)
N/A

>  <Target> (1,633)
Wnt/¦Â-Catenin

>  <Form> (1,633)
free base

>  <CAS> (1,633)
3943-74-6

>  <URL> (1,633)
http://www.selleckchem.com/products/methyl-vanillate.html

$$$$
S3610 Cordycepin.cdx
csChFnd80/03291913072D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.8869    5.3861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    5.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    4.0535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0612    6.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    7.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293    5.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    3.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832    2.9247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8813    7.6513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    7.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6450    5.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    2.2177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4631    1.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6832    2.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6360    7.2231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    9.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,634)
1634

>  <Formula> (1,634)
C10H13N5O3

>  <MolWeight> (1,634)
251.24192

>  <Cat> (1,634)
S3610

>  <Name> (1,634)
Cordycepin

>  <Synonyms> (1,634)
N/A

>  <Target> (1,634)
Others

>  <Form> (1,634)
free base

>  <CAS> (1,634)
73-03-0

>  <URL> (1,634)
http://www.selleckchem.com/products/cordycepin.html

$$$$
S3621 Pazufloxacin (mesylate).cdx
csChFnd80/03291913072D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8378    2.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    3.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0364    4.8392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8312    5.5201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    4.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    3.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    5.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928    4.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    3.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    2.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742    6.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    7.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279    6.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    9.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    9.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6779    9.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652    7.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    5.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6883    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    1.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829    1.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    1.0873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3883    2.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3883    3.8263    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9874    3.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7891    3.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3883    5.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
  5  7  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 13  1  0  0  0  0
  7 11  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 14  1  0  0  0  0
 11 17  2  0  0  0  0
  3 18  1  1  0  0  0
  9 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 10 20  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,635)
1635

>  <Formula> (1,635)
C17H19FN2O7S

>  <MolWeight> (1,635)
414.4053632

>  <Cat> (1,635)
S3621

>  <Name> (1,635)
Pazufloxacin mesylate

>  <Synonyms> (1,635)
T-3762, Pazucross

>  <Target> (1,635)
Antifection

>  <Form> (1,635)
methanesulfonate

>  <CAS> (1,635)
163680-77-1

>  <URL> (1,635)
http://www.selleckchem.com/products/pazufloxacin-mesylate.html

$$$$
S3624 Quinolinic acid.cdx
csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,636)
1636

>  <Formula> (1,636)
C7H5NO4

>  <MolWeight> (1,636)
167.1189

>  <Cat> (1,636)
S3624

>  <Name> (1,636)
Quinolinic acid

>  <Synonyms> (1,636)
pyridine-2,3-dicarboxylic acid, QUIN

>  <Target> (1,636)
NMDAR

>  <Form> (1,636)
free base

>  <CAS> (1,636)
89-00-9

>  <URL> (1,636)
http://www.selleckchem.com/products/quinolinic-acid.html

$$$$
S3625 Tyramine.cdx
csChFnd80/03291913072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6425    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    2.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    2.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    0.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    2.7937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,637)
1637

>  <Formula> (1,637)
C8H11NO

>  <MolWeight> (1,637)
137.17904

>  <Cat> (1,637)
S3625

>  <Name> (1,637)
Tyramine

>  <Synonyms> (1,637)
4-hydroxyphenethylamine, para-tyramine, mydrial, uteramin

>  <Target> (1,637)
Others

>  <Form> (1,637)
free base

>  <CAS> (1,637)
51-67-2

>  <URL> (1,637)
http://www.selleckchem.com/products/tyramine.html

$$$$
S3626 Sesamol.cdx
csChFnd80/03291913072D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.6251    0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535    0.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693    2.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,638)
1638

>  <Formula> (1,638)
C7H6O3

>  <MolWeight> (1,638)
138.12074

>  <Cat> (1,638)
S3626

>  <Name> (1,638)
Sesamol

>  <Synonyms> (1,638)
1,3-Benzodioxol-5-ol, 3,4-Methylenedioxyphenol

>  <Target> (1,638)
Others

>  <Form> (1,638)
free base

>  <CAS> (1,638)
533-31-3

>  <URL> (1,638)
http://www.selleckchem.com/products/sesamol.html

$$$$
S3627 Tryptamine.cdx
csChFnd80/03291913072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    5.9680    5.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    3.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    2.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    1.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    0.2845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,639)
1639

>  <Formula> (1,639)
C10H12N2

>  <MolWeight> (1,639)
160.21568

>  <Cat> (1,639)
S3627

>  <Name> (1,639)
Tryptamine

>  <Synonyms> (1,639)
N/A

>  <Target> (1,639)
5-HT receptor

>  <Form> (1,639)
free base

>  <CAS> (1,639)
61-54-1

>  <URL> (1,639)
http://www.selleckchem.com/products/tryptamine.html

$$$$
S3684 Methacholine chloride.cdx
csChFnd80/03291913072D

 12 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3725    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    3.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    3.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,640)
1640

>  <Formula> (1,640)
C8H18ClNO2

>  <MolWeight> (1,640)
195.68702

>  <Cat> (1,640)
S3684

>  <Name> (1,640)
Methacholine chloride

>  <Synonyms> (1,640)
Mecholyl chloride, Acetyl-¦Â-methylcholine chloride

>  <Target> (1,640)
muscarinic receptor

>  <Form> (1,640)
chloride

>  <CAS> (1,640)
62-51-1

>  <URL> (1,640)
http://www.selleckchem.com/products/methacholine-chloride.html

$$$$
S3702 Dihydrothymine.cdx
csChFnd80/03291913072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2234    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    2.1061    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4111    0.0184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    2.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    0.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    2.0945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,641)
1641

>  <Formula> (1,641)
C5H8N2O2

>  <MolWeight> (1,641)
128.12922

>  <Cat> (1,641)
S3702

>  <Name> (1,641)
Dihydrothymine

>  <Synonyms> (1,641)
N/A

>  <Target> (1,641)
Others

>  <Form> (1,641)
free base

>  <CAS> (1,641)
696-04-8

>  <URL> (1,641)
http://www.selleckchem.com/products/dihydrothymine.html

$$$$
S3704 4-Methylbenzylidene camphor.cdx
csChFnd80/03291913072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.6720    5.2097    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3105    7.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662    4.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713    5.9096    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2747    8.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5991    7.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413    4.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    2.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5440    5.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413    4.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8274    3.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7462    2.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5275    2.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4454    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749    3.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  1  1  0  0  0  0
M  END
>  <Mol_ID> (1,642)
1642

>  <Formula> (1,642)
C18H22O

>  <MolWeight> (1,642)
254.36668

>  <Cat> (1,642)
S3704

>  <Name> (1,642)
4-Methylbenzylidene camphor

>  <Synonyms> (1,642)
Enzacamene, 4-MBC

>  <Target> (1,642)
Others

>  <Form> (1,642)
free base

>  <CAS> (1,642)
36861-47-9

>  <URL> (1,642)
http://www.selleckchem.com/products/4-methylbenzylidene-camphor.html

$$$$
S3732 Avibactam sodium.cdx
csChFnd80/03291913072D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.6123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.3123    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120    5.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    1.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4044    2.5401    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    3.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3944    1.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3944    3.5301    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9612    3.5679    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.5498    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  7  6  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 10  1  0  0  0  0
  3 18  1  1  0  0  0
  2 19  1  0  0  0  0
 19  3  1  0  0  0  0
M  END
>  <Mol_ID> (1,643)
1643

>  <Formula> (1,643)
C7H10N3NaO6S

>  <MolWeight> (1,643)
287.22557

>  <Cat> (1,643)
S3732

>  <Name> (1,643)
Avibactam sodium

>  <Synonyms> (1,643)
AVE-1330A, NXL104

>  <Target> (1,643)
 ¦Â-lactamase

>  <Form> (1,643)
sodium salt

>  <CAS> (1,643)
1192491-61-4

>  <URL> (1,643)
http://www.selleckchem.com/products/avibactam-sodium.html

$$$$
S3645 Kitasamycin.cdx
csChFnd80/03291913072D

 55 57  0  0  0  0  0  0  0  0999 V2000
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0180    6.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 15  1  0  0  0  0
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  6 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
 23 24  2  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 30 31  1  0  0  0  0
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 27 34  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 37 43  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
  9 51  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
>  <Mol_ID> (1,644)
1644

>  <Formula> (1,644)
C40H67NO14

>  <MolWeight> (1,644)
785.95828

>  <Cat> (1,644)
S3645

>  <Name> (1,644)
Kitasamycin

>  <Synonyms> (1,644)
leucomycin

>  <Target> (1,644)
Antifection

>  <Form> (1,644)
free base

>  <CAS> (1,644)
1392-21-8

>  <URL> (1,644)
http://www.selleckchem.com/products/kitasamycin.html

$$$$
S3646 Thimerosal.cdx
csChFnd80/03291913072D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752    2.1502    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,645)
1645

>  <Formula> (1,645)
C9H9HgNaO2S

>  <MolWeight> (1,645)
404.81133

>  <Cat> (1,645)
S3646

>  <Name> (1,645)
Thimerosal

>  <Synonyms> (1,645)
Thiomersalate, Mercurothiolate

>  <Target> (1,645)
Antifection

>  <Form> (1,645)
sodium salt

>  <CAS> (1,645)
54-64-8

>  <URL> (1,645)
http://www.selleckchem.com/products/thimerosal.html

$$$$
S3675 Umbelliferone.cdx
csChFnd80/03291913072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6420    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470    2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,646)
1646

>  <Formula> (1,646)
C9H6O3

>  <MolWeight> (1,646)
162.14214

>  <Cat> (1,646)
S3675

>  <Name> (1,646)
Umbelliferone

>  <Synonyms> (1,646)
7-hydroxycoumarin, hydrangine, skimmetine, beta-umbelliferone

>  <Target> (1,646)
Others

>  <Form> (1,646)
free base

>  <CAS> (1,646)
93-35-6

>  <URL> (1,646)
http://www.selleckchem.com/products/umbelliferone.html

$$$$
S3676 Carbendazim.cdx
csChFnd80/03291913072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4531    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    0.3077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532    2.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5972    1.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970    1.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6817    2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799    2.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9643    3.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7634    3.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,647)
1647

>  <Formula> (1,647)
C9H9N3O2

>  <MolWeight> (1,647)
191.18666

>  <Cat> (1,647)
S3676

>  <Name> (1,647)
Carbendazim

>  <Synonyms> (1,647)
Mercarzole, Carbendazole

>  <Target> (1,647)
Others

>  <Form> (1,647)
free base

>  <CAS> (1,647)
10605-21-7

>  <URL> (1,647)
http://www.selleckchem.com/products/carbendazim.html

$$$$
S3677 Cinnamic acid.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4223    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2709    2.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    4.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,648)
1648

>  <Formula> (1,648)
C9H8O2

>  <MolWeight> (1,648)
148.15862

>  <Cat> (1,648)
S3677

>  <Name> (1,648)
Cinnamic acid

>  <Synonyms> (1,648)
trans-Cinnamic acid, Phenylacrylic acid, Cinnamylic acid, 3-Phenylacrylic acid|(E)-Cinnamic acid

>  <Target> (1,648)
Others

>  <Form> (1,648)
free base

>  <CAS> (1,648)
140-10-3

>  <URL> (1,648)
http://www.selleckchem.com/products/cinnamic-acid.html

$$$$
S3661 2-Methoxy-1,4-naphthoquinone.cdx
csChFnd80/03291913072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
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  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,649)
1649

>  <Formula> (1,649)
C11H8O3

>  <MolWeight> (1,649)
188.17942

>  <Cat> (1,649)
S3661

>  <Name> (1,649)
2-Methoxy-1,4-naphthoquinone

>  <Synonyms> (1,649)
N/A

>  <Target> (1,649)
PKC

>  <Form> (1,649)
free base

>  <CAS> (1,649)
2348-82-5

>  <URL> (1,649)
http://www.selleckchem.com/products/2-methoxy-1-4-naphthoquinone.html

$$$$
S3652 3-Nitropropionic acid.cdx
csChFnd80/03291913072D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,650)
1650

>  <Formula> (1,650)
C3H5NO4

>  <MolWeight> (1,650)
119.0761

>  <Cat> (1,650)
S3652

>  <Name> (1,650)
3-Nitropropionic acid

>  <Synonyms> (1,650)
¦Â-Nitropropionic Acid, 3-NP

>  <Target> (1,650)
mitochondrial respiratory Complex II succin

>  <Form> (1,650)
free base

>  <CAS> (1,650)
504-88-1

>  <URL> (1,650)
http://www.selleckchem.com/products/3-nitropropionic-acid.html

$$$$
S3668 Thymopentin.cdx
csChFnd80/03291913072D

 48 48  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,651)
1651

>  <Formula> (1,651)
C30H49N9O9

>  <MolWeight> (1,651)
679.76496

>  <Cat> (1,651)
S3668

>  <Name> (1,651)
Thymopentin

>  <Synonyms> (1,651)
TP5

>  <Target> (1,651)
Immunology & Inflammation related

>  <Form> (1,651)
free base

>  <CAS> (1,651)
69558-55-0

>  <URL> (1,651)
http://www.selleckchem.com/products/thymopentin.html

$$$$
S3670 Cefsulodin (sodium).cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,652)
1652

>  <Formula> (1,652)
C22H19N4NaO8S2

>  <MolWeight> (1,652)
554.52803

>  <Cat> (1,652)
S3670

>  <Name> (1,652)
Cefsulodin sodium

>  <Synonyms> (1,652)
Sulcephalosporin

>  <Target> (1,652)
mPTPB

>  <Form> (1,652)
sodium salt

>  <CAS> (1,652)
52152-93-9

>  <URL> (1,652)
http://www.selleckchem.com/products/cefsulodin-sodium.html

$$$$
S3672 Cefonicid (sodium).cdx
csChFnd80/03291913072D

 38 39  0  0  0  0  0  0  0  0999 V2000
   15.9036   10.1746    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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   10.0022    5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2195    4.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0054    2.2529    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,653)
1653

>  <Formula> (1,653)
C18H16N6Na2O8S3

>  <MolWeight> (1,653)
586.52958

>  <Cat> (1,653)
S3672

>  <Name> (1,653)
Cefonicid sodium

>  <Synonyms> (1,653)
Cefonicid sodium

>  <Target> (1,653)
Antifection

>  <Form> (1,653)
disodium salt

>  <CAS> (1,653)
61270-78-8

>  <URL> (1,653)
http://www.selleckchem.com/products/cefonicid-sodium.html

$$$$
S3674 Levamlodipine.cdx
csChFnd80/03291913072D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.6198    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  2  0  0  0  0
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 13  4  1  0  0  0  0
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 16  5  1  0  0  0  0
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 14  7  1  0  0  0  0
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 10  9  1  0  0  0  0
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 28 21  1  0  0  0  0
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M  END
>  <Mol_ID> (1,654)
1654

>  <Formula> (1,654)
C20H25ClN2O5

>  <MolWeight> (1,654)
408.8759

>  <Cat> (1,654)
S3674

>  <Name> (1,654)
Levamlodipine

>  <Synonyms> (1,654)
S-amlodipine

>  <Target> (1,654)
calcium channel

>  <Form> (1,654)
free base

>  <CAS> (1,654)
103129-82-4

>  <URL> (1,654)
http://www.selleckchem.com/products/levamlodipine.html

$$$$
S3665 Trolox.cdx
csChFnd80/03291913072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6386    3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8550    1.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2138    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    2.1069    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2164    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4444    2.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5475    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3464    1.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208    3.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,655)
1655

>  <Formula> (1,655)
C14H18O4

>  <MolWeight> (1,655)
250.29032

>  <Cat> (1,655)
S3665

>  <Name> (1,655)
Trolox

>  <Synonyms> (1,655)
N/A

>  <Target> (1,655)
Vitamin

>  <Form> (1,655)
free base

>  <CAS> (1,655)
53188-07-1

>  <URL> (1,655)
http://www.selleckchem.com/products/trolox.html

$$$$
S3120 Doxepin hydrochloride.cdx
csChFnd80/03291913072D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    5.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663    5.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6834    6.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588    7.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171    7.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060    6.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044    7.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211    8.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2211    8.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413    5.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5751    5.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8736    7.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8382    7.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    1.3959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8578    1.5490    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,656)
1656

>  <Formula> (1,656)
C19H22ClNO

>  <MolWeight> (1,656)
315.83708

>  <Cat> (1,656)
S3120

>  <Name> (1,656)
Doxepin hydrochloride

>  <Synonyms> (1,656)
N/A

>  <Target> (1,656)
CYP2D6

>  <Form> (1,656)
hydrochloride

>  <CAS> (1,656)
1229-29-4

>  <URL> (1,656)
http://www.selleckchem.com/products/doxepin-hydrochloride-sinequan.html

$$$$
S3660 Uniconazole.cdx
csChFnd80/03291913072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6377    6.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    7.7003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349    9.8551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592    8.5159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    5.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    5.6002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4939    8.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348    9.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    4.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    1.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0589    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  2  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  4  2  0  0  0  0
 10  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11  6  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 13 12  1  0  0  0  0
 12 17  2  0  0  0  0
 17 14  1  0  0  0  0
 16 15  2  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,657)
1657

>  <Formula> (1,657)
C15H18ClN3O

>  <MolWeight> (1,657)
291.77592

>  <Cat> (1,657)
S3660

>  <Name> (1,657)
Uniconazole

>  <Synonyms> (1,657)
S 3307D, XE 1019D

>  <Target> (1,657)
cytochrome P450 707As

>  <Form> (1,657)
free base

>  <CAS> (1,657)
83657-22-1

>  <URL> (1,657)
http://www.selleckchem.com/products/uniconazole.html

$$$$
S3690 Pargyline (hydrochloride).cdx
csChFnd80/03291913072D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4200    3.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    3.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585    4.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2708    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (1,658)
1658

>  <Formula> (1,658)
C11H14ClN

>  <MolWeight> (1,658)
195.68856

>  <Cat> (1,658)
S3690

>  <Name> (1,658)
Pargyline hydrochloride

>  <Synonyms> (1,658)
Pargylamine hydrochloride

>  <Target> (1,658)
monoamine oxidase (MAO)-B

>  <Form> (1,658)
hydrochloride 

>  <CAS> (1,658)
306-07-0

>  <URL> (1,658)
http://www.selleckchem.com/products/pargyline-hydrochloride.html

$$$$
S3693 2,6-Dihydroxypurine.cdx
csChFnd80/03291913072D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,659)
1659

>  <Formula> (1,659)
C5H4N4O2

>  <MolWeight> (1,659)
152.11086

>  <Cat> (1,659)
S3693

>  <Name> (1,659)
2,6-Dihydroxypurine

>  <Synonyms> (1,659)
xanthine, Isoxanthine

>  <Target> (1,659)
Others

>  <Form> (1,659)
free base

>  <CAS> (1,659)
69-89-6

>  <URL> (1,659)
http://www.selleckchem.com/products/2-6-dihydroxypurine.html

$$$$
S3688 2,4-Diamino-6-hydroxypyrimidine.cdx
csChFnd80/03291913072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,660)
1660

>  <Formula> (1,660)
C4H6N4O

>  <MolWeight> (1,660)
126.11664

>  <Cat> (1,660)
S3688

>  <Name> (1,660)
2,4-Diamino-6-hydroxypyrimidine

>  <Synonyms> (1,660)
DAHP

>  <Target> (1,660)
GTP cyclohydrolase I

>  <Form> (1,660)
free base

>  <CAS> (1,660)
20610

>  <URL> (1,660)
http://www.selleckchem.com/products/2-4-diamino-6-hydroxypyrimidine.html

$$$$
S3713 Moxidectin.cdx
csChFnd80/03291913072D

 48 52  0  0  0  0  0  0  0  0999 V2000
    8.4539   10.0509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6708    9.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4539    8.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4539   11.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1968   11.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8474   10.1377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2370    7.9647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6306   12.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0202   10.0509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8474   11.4615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1146    9.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0202    8.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0632    6.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6306   13.3336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834   10.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2637   10.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2327    8.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2409    5.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4181   14.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266   10.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2409    4.3344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1108    6.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2057   13.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098   10.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642    3.6123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3441    3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132   10.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642    2.3286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6534    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9773    5.1834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3441    2.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    8.5932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5665    1.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1739    1.3993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7374    3.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    5.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,661)
1661

>  <Formula> (1,661)
C37H53NO8

>  <MolWeight> (1,661)
639.81862

>  <Cat> (1,661)
S3713

>  <Name> (1,661)
Moxidectin

>  <Synonyms> (1,661)
milbemycin B

>  <Target> (1,661)
Antifection

>  <Form> (1,661)
free base

>  <CAS> (1,661)
113507-06-5

>  <URL> (1,661)
http://www.selleckchem.com/products/moxidectin.html

$$$$
S3671 Quinestrol.cdx
csChFnd80/03291913072D

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   10.7224    2.7694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,662)
1662

>  <Formula> (1,662)
C25H32O2

>  <MolWeight> (1,662)
364.52038

>  <Cat> (1,662)
S3671

>  <Name> (1,662)
Quinestrol

>  <Synonyms> (1,662)
Ethinylestradiol 3-cyclopentyl ether, EE2CPE, W-3566

>  <Target> (1,662)
Estrogen/progestogen Receptor

>  <Form> (1,662)
free base

>  <CAS> (1,662)
152-43-2

>  <URL> (1,662)
http://www.selleckchem.com/products/quinestrol.html

$$$$
Iopromide.cdx
csChFnd80/03291913072D

 32 32  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,663)
1663

>  <Formula> (1,663)
C18H24I3N3O8

>  <MolWeight> (1,663)
791.11187

>  <Cat> (1,663)
S3207

>  <Name> (1,663)
Iopromide

>  <Synonyms> (1,663)
N/A

>  <Target> (1,663)
Others

>  <Form> (1,663)
free base

>  <CAS> (1,663)
73334-07-3

>  <URL> (1,663)
http://www.selleckchem.com/products/iopromide.html

$$$$
S3726 Selexipag.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,664)
1664

>  <Formula> (1,664)
C26H32N4O4S

>  <MolWeight> (1,664)
496.62168

>  <Cat> (1,664)
S3726

>  <Name> (1,664)
Selexipag

>  <Synonyms> (1,664)
NS-304, ACT-293987

>  <Target> (1,664)
prostacyclin IP receptor

>  <Form> (1,664)
free base

>  <CAS> (1,664)
475086-01-2

>  <URL> (1,664)
http://www.selleckchem.com/products/selexipag.html

$$$$
S3728 Grazoprevir.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,665)
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>  <MolWeight> (1,665)
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Grazoprevir

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MK5172

>  <Target> (1,665)
Hepatitis C Virus NS3/4A Protease

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free base

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1350514-68-9

>  <URL> (1,665)
http://www.selleckchem.com/products/grazoprevir.html

$$$$
S3725 ELR-510444.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,666)
1666

>  <Formula> (1,666)
C19H16N2O2S2

>  <MolWeight> (1,666)
368.47254

>  <Cat> (1,666)
S3725

>  <Name> (1,666)
ELR-510444

>  <Synonyms> (1,666)
N/A

>  <Target> (1,666)
microtubule

>  <Form> (1,666)
free base

>  <CAS> (1,666)
1233948-35-0

>  <URL> (1,666)
http://www.selleckchem.com/products/elr-510444.html

$$$$
S3731 Tipiracil hydrochloride.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,667)
1667

>  <Formula> (1,667)
C9H12Cl2N4O2

>  <MolWeight> (1,667)
279.12318

>  <Cat> (1,667)
S3731

>  <Name> (1,667)
Tipiracil hydrochloride

>  <Synonyms> (1,667)
MA-1 hydrochloride

>  <Target> (1,667)
thymidine phosphorylase

>  <Form> (1,667)
hydrochloride

>  <CAS> (1,667)
183204-72-0

>  <URL> (1,667)
http://www.selleckchem.com/products/tipiracil-hydrochloride.html

$$$$
S3635 Medroxyprogesterone.cdx
csChFnd80/03291913072D

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>  <Formula> (1,668)
C22H32O3

>  <MolWeight> (1,668)
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>  <Cat> (1,668)
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>  <Name> (1,668)
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MP

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progesterone receptor

>  <Form> (1,668)
free base

>  <CAS> (1,668)
520-85-4

>  <URL> (1,668)
http://www.selleckchem.com/products/medroxyprogesterone.html

$$$$
S3636 Cefadroxil (hydrate).cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,669)
1669

>  <Formula> (1,669)
C16H19N3O6S

>  <MolWeight> (1,669)
381.40356

>  <Cat> (1,669)
S3636

>  <Name> (1,669)
Cefadroxil hydrate

>  <Synonyms> (1,669)
N/A

>  <Target> (1,669)
Antifection

>  <Form> (1,669)
hydrate

>  <CAS> (1,669)
66592-87-8

>  <URL> (1,669)
http://www.selleckchem.com/products/cefadroxil-hydrate.html

$$$$
S3637 Cefpirome (sulfate).cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,670)
1670

>  <Formula> (1,670)
C22H24N6O9S3

>  <MolWeight> (1,670)
612.65576

>  <Cat> (1,670)
S3637

>  <Name> (1,670)
Cefpirome sulfate

>  <Synonyms> (1,670)
N/A

>  <Target> (1,670)
Antifection

>  <Form> (1,670)
sulfate

>  <CAS> (1,670)
98753-19-6

>  <URL> (1,670)
http://www.selleckchem.com/products/cefpirome-sulfate.html

$$$$
S3638 Cefamandole (nafate).cdx
csChFnd80/03291913072D

 36 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,671)
1671

>  <Formula> (1,671)
C19H17N6NaO6S2

>  <MolWeight> (1,671)
512.49465

>  <Cat> (1,671)
S3638

>  <Synonyms> (1,671)
N/A

>  <Target> (1,671)
penicillin-binding proteins

>  <Form> (1,671)
sodium salt

>  <CAS> (1,671)
42540-40-9

>  <URL> (1,671)
http://www.selleckchem.com/products/cefamandole-nafate.html

$$$$
S3640 Methoxyphenamine (Hydrochloride).cdx
csChFnd80/03291913072D

 14 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,672)
1672

>  <Formula> (1,672)
C11H18ClNO

>  <MolWeight> (1,672)
215.71972

>  <Cat> (1,672)
S3640

>  <Name> (1,672)
Methoxyphenamine Hydrochloride

>  <Synonyms> (1,672)
2-methoxy-N-methylamphetamine Hydrochloride, OMMA Hydrochloride

>  <Target> (1,672)
 ¦Â-adrenergic receptor

>  <Form> (1,672)
hydrochloride

>  <CAS> (1,672)
1347292

>  <URL> (1,672)
http://www.selleckchem.com/products/methoxyphenamine-hydrochloride.html

$$$$
S3641 Osalmid.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,673)
1673

>  <Formula> (1,673)
C13H11NO3

>  <MolWeight> (1,673)
229.23134

>  <Cat> (1,673)
S3641

>  <Name> (1,673)
Osalmid

>  <Synonyms> (1,673)
N/A

>  <Target> (1,673)
ribonucleotide reductase

>  <Form> (1,673)
free base

>  <CAS> (1,673)
526-18-1

>  <URL> (1,673)
http://www.selleckchem.com/products/osalmid.html

$$$$
S3644 Sulfamonomethoxine.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,674)
1674

>  <Formula> (1,674)
C11H12N4O3S

>  <MolWeight> (1,674)
280.30298

>  <Cat> (1,674)
S3644

>  <Name> (1,674)
Sulfamonomethoxine

>  <Synonyms> (1,674)
N/A

>  <Target> (1,674)
Antifection

>  <Form> (1,674)
free base

>  <CAS> (1,674)
1220-83-3

>  <URL> (1,674)
http://www.selleckchem.com/products/sulfamonomethoxine.html

$$$$
S3647 Mafenide (Acetate).cdx
csChFnd80/03291913072D

 16 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,675)
1675

>  <Formula> (1,675)
C9H14N2O4S

>  <MolWeight> (1,675)
246.28346

>  <Cat> (1,675)
S3647

>  <Name> (1,675)
Mafenide Acetate

>  <Synonyms> (1,675)
N/A

>  <Target> (1,675)
carbonic anhydrase

>  <Form> (1,675)
acetate

>  <CAS> (1,675)
13009-99-9

>  <URL> (1,675)
http://www.selleckchem.com/products/mafenide-acetate.html

$$$$
S3648 Amlexanox.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,676)
1676

>  <Formula> (1,676)
C16H14N2O4

>  <MolWeight> (1,676)
298.29336

>  <Cat> (1,676)
S3648

>  <Name> (1,676)
Amlexanox

>  <Synonyms> (1,676)
AA-673, CHX-3673

>  <Target> (1,676)
TBK1,IKK-¦Å

>  <Form> (1,676)
free base

>  <CAS> (1,676)
68302-57-8

>  <URL> (1,676)
http://www.selleckchem.com/products/amlexanox.html

$$$$
S3651 4-Amino-5-imidazolecarboxamide.cdx
csChFnd80/03291913072D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,677)
1677

>  <Formula> (1,677)
C4H6N4O

>  <MolWeight> (1,677)
126.11664

>  <Cat> (1,677)
S3651

>  <Name> (1,677)
4-Amino-5-imidazolecarboxamide

>  <Synonyms> (1,677)
N/A

>  <Target> (1,677)
Others

>  <Form> (1,677)
free base

>  <CAS> (1,677)
360-97-4

>  <URL> (1,677)
http://www.selleckchem.com/products/4-amino-5-imidazolecarboxamide.html

$$$$
S3727 Vilanterol Trifenate.cdx
csChFnd80/03291913072D

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 46 47  2  0  0  0  0
 47 41  1  0  0  0  0
 42 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 42  1  0  0  0  0
 40 53  2  0  0  0  0
 40 54  1  0  0  0  0
M  END
>  <Mol_ID> (1,678)
1678

>  <Formula> (1,678)
C44H49Cl2NO7

>  <MolWeight> (1,678)
774.76836

>  <Cat> (1,678)
S3727

>  <Name> (1,678)
Vilanterol Trifenate

>  <Synonyms> (1,678)
GW642444M Trifenate

>  <Target> (1,678)
¦Â2-adrenoceptor

>  <Form> (1,678)
trifenatate

>  <CAS> (1,678)
503070-58-4

>  <URL> (1,678)
http://www.selleckchem.com/products/vilanterol-trifenate.html

$$$$
S3655 Cefepime (Dihydrochloride Monohydrate).cdx
csChFnd80/03291913072D

 36 36  0  0  0  0  0  0  0  0999 V2000
    8.3107    2.7987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3107    4.1953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5236    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062    2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062    4.1953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5241    4.8937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7408    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5236    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9162    1.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9162    5.1852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7413    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9533    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1650    2.7975    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   13.7326    1.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363    7.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217    5.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1652    5.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2452    7.6699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8254    9.4287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    9.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070    3.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2647    9.9492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9493    5.5478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7991    6.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.7737    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.7737    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 33  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,679)
1679

>  <Formula> (1,679)
C19H28Cl2N6O6S2

>  <MolWeight> (1,679)
571.49822

>  <Cat> (1,679)
S3655

>  <Name> (1,679)
Cefepime Dihydrochloride Monohydrate

>  <Synonyms> (1,679)
N/A

>  <Target> (1,679)
Antifection

>  <Form> (1,679)
dihydrochloride hydrate

>  <CAS> (1,679)
123171-59-5

>  <URL> (1,679)
http://www.selleckchem.com/products/cefepime-dihydrochloride-monohydrate.html

$$$$
S3656 Piribedil.cdx
csChFnd80/03291913072D

 22 25  0  0  0  0  0  0  0  0999 V2000
   10.9049    4.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9049    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6954    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2369    4.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6939    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2351    2.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0596    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    4.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    4.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    4.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    2.8064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.8050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.7008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,680)
1680

>  <Formula> (1,680)
C16H18N4O2

>  <MolWeight> (1,680)
298.33972

>  <Cat> (1,680)
S3656

>  <Name> (1,680)
Piribedil

>  <Synonyms> (1,680)
Trivastal, Trivastan

>  <Target> (1,680)
D3 receptor,adrenoceptor ¦Á2,D2 receptor

>  <Form> (1,680)
free base

>  <CAS> (1,680)
622744

>  <URL> (1,680)
http://www.selleckchem.com/products/piribedil.html

$$$$
S3657 Promestriene.cdx
csChFnd80/03291913072D

 27 30  0  0  0  0  0  0  0  0999 V2000
    9.6808    2.1088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4594    2.7969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9023    2.7969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6808    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2479    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4594    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9023    4.1778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1984    2.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2479    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0715    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6808    4.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2383    4.5865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9221    5.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0111    3.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0316    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7268    5.9276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0867    6.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4594    1.3810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9023    1.3810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 25  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 26  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 27  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  1  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  1  1  0  0  0
 13 15  1  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,681)
1681

>  <Formula> (1,681)
C22H32O2

>  <MolWeight> (1,681)
328.48828

>  <Cat> (1,681)
S3657

>  <Name> (1,681)
Promestriene

>  <Synonyms> (1,681)
3-propyl ethyl, 17B-methyl estradiol

>  <Target> (1,681)
Estrogen Receptor

>  <Form> (1,681)
free base

>  <CAS> (1,681)
39219-28-8

>  <URL> (1,681)
http://www.selleckchem.com/products/promestriene.html

$$$$
S3658 O6-Benzylguanine.cdx
csChFnd80/03291913072D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6598    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    2.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.0869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    4.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    0.2725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7737    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    4.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    6.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6598    9.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,682)
1682

>  <Formula> (1,682)
C12H11N5O

>  <MolWeight> (1,682)
241.24864

>  <Cat> (1,682)
S3658

>  <Name> (1,682)
O6-Benzylguanine

>  <Synonyms> (1,682)
O6-BG

>  <Target> (1,682)
O6-alkylguanine DNA alkyltransferase

>  <Form> (1,682)
free base

>  <CAS> (1,682)
19916-73-5

>  <URL> (1,682)
http://www.selleckchem.com/products/o6-benzylguanine.html

$$$$
S3659 Fludrocortisone (acetate).cdx
csChFnd80/03291913072D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.8356    2.7560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6921    2.0803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0315    2.0803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8356    4.1607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8356    1.3523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    0.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    2.7560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0315    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    4.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877    4.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    4.1607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6200    2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242    4.8365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2273    5.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    4.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242    6.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    5.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5677    6.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762    6.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5677    8.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8158    8.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8158   10.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0117    8.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    3.4840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    1.3523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  1  0  0  0
  4 11  1  0  0  0  0
  4 12  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 32  1  6  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  1  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  1  0  0  0
 19 24  1  6  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,683)
1683

>  <Formula> (1,683)
C23H31FO6

>  <MolWeight> (1,683)
422.4870432

>  <Cat> (1,683)
S3659

>  <Name> (1,683)
Fludrocortisone acetate

>  <Synonyms> (1,683)
9¦Á-fluorocortisol acetate

>  <Target> (1,683)
others

>  <Form> (1,683)
free base

>  <CAS> (1,683)
514-36-3

>  <URL> (1,683)
http://www.selleckchem.com/products/fludrocortisone-acetate.html

$$$$
S3663 Afloqualone.cdx
csChFnd80/03291913072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0865    2.8372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2911    2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865    4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2911    0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4998    2.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    4.9013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3147    4.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    2.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    0.7259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4998    0.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7083    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5232    4.1713    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7083    0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    4.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    2.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 14  2  0  0  0  0
 11 17  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,684)
1684

>  <Formula> (1,684)
C16H14FN3O

>  <MolWeight> (1,684)
283.3002632

>  <Cat> (1,684)
S3663

>  <Name> (1,684)
Afloqualone

>  <Synonyms> (1,684)
HQ-495

>  <Target> (1,684)
GABAA ¦Â receptor

>  <Form> (1,684)
free base

>  <CAS> (1,684)
56287-74-2

>  <URL> (1,684)
http://www.selleckchem.com/products/afloqualone.html

$$$$
S3673 Sulfaphenazole.cdx
csChFnd80/03291913072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.4337    4.1941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2995    5.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4337    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5576    5.0232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678    4.5471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173    6.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6579    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2346    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1227    6.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806    5.5344    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6660    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2323    0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933    6.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    4.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9592    6.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4541    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055    7.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401    6.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    8.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379    7.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872    8.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.4406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,685)
1685

>  <Formula> (1,685)
C15H14N4O2S

>  <MolWeight> (1,685)
314.36226

>  <Cat> (1,685)
S3673

>  <Name> (1,685)
Sulfaphenazole

>  <Synonyms> (1,685)
Depocid, Depotsulfonamide, Plisulfan, Raziosulfa

>  <Target> (1,685)
CYP2C9

>  <Form> (1,685)
free base

>  <CAS> (1,685)
526-08-9

>  <URL> (1,685)
http://www.selleckchem.com/products/sulfaphenazole.html

$$$$
S3695 Cystamine dihydrochloride.cdx
csChFnd80/03291913072D

 10  7  0  0  0  0  0  0  0  0999 V2000
    5.3463    0.7971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    0.0626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7480    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846    0.1984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1776    0.6649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.8646    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8646    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,686)
1686

>  <Formula> (1,686)
C4H14Cl2N2S2

>  <MolWeight> (1,686)
225.20336

>  <Cat> (1,686)
S3695

>  <Name> (1,686)
Cystamine dihydrochloride

>  <Synonyms> (1,686)
Decarboxycystine dihydrochloride, 2-Aminoethyl disulfide dihydrochloride

>  <Target> (1,686)
Antifection

>  <Form> (1,686)
dihydrochloride

>  <CAS> (1,686)
56-17-7

>  <URL> (1,686)
http://www.selleckchem.com/products/cystamine-dihydrochloride.html

$$$$
S3742 Cholic acid.cdx
csChFnd80/03291913072D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6060    3.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4289    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    6.6640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3909    7.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7534    8.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1057    8.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0487    7.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0955    7.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4680   10.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  6  0  0  0
 15 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
  1 27  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  1  0  0  0
 19 29  2  0  0  0  0
 19 30  1  0  0  0  0
 26 31  1  6  0  0  0
 11 32  1  1  0  0  0
 12 33  1  6  0  0  0
M  END
>  <Mol_ID> (1,687)
1687

>  <Formula> (1,687)
C24H40O5

>  <MolWeight> (1,687)
408.5714

>  <Cat> (1,687)
S3742

>  <Name> (1,687)
Cholic acid

>  <Synonyms> (1,687)
N/A

>  <Target> (1,687)
Others

>  <Form> (1,687)
free base

>  <CAS> (1,687)
81-25-4

>  <URL> (1,687)
http://www.selleckchem.com/products/cholic-acid.html

$$$$
S3683 Methylmalonate.cdx
csChFnd80/03291913072D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,688)
1688

>  <Formula> (1,688)
C4H6O4

>  <MolWeight> (1,688)
118.08804

>  <Cat> (1,688)
S3683

>  <Name> (1,688)
Methylmalonate

>  <Synonyms> (1,688)
Isosuccinic Acid, NSC 25201, MMA

>  <Target> (1,688)
Others

>  <Form> (1,688)
free base

>  <CAS> (1,688)
516-05-2

>  <URL> (1,688)
http://www.selleckchem.com/products/methylmalonate.html

$$$$
S3711 Carbasalate Calcium.cdx
csChFnd80/03291913072D

 31 31  0  0  0  0  0  0  0  0999 V2000
   10.5758    5.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5758    4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    6.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8365    6.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8365    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    3.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    6.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    8.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0195    5.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0195    4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3960    7.0214    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
   10.5758    1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6424    6.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    6.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    8.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2089    6.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    4.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    4.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,689)
1689

>  <Formula> (1,689)
C19H18CaN2O9

>  <MolWeight> (1,689)
458.43222

>  <Cat> (1,689)
S3711

>  <Name> (1,689)
Carbasalate Calcium

>  <Synonyms> (1,689)
Iromin, Alcacyl, Omegin, Rheomin, Solupsan

>  <Target> (1,689)
platelet aggregation

>  <Form> (1,689)
calcium salt

>  <CAS> (1,689)
5749-67-7

>  <URL> (1,689)
http://www.selleckchem.com/products/carbasalate-calcium.html

$$$$
S3743 Oxiglutatione.cdx
csChFnd80/03291913072D

 40 39  0  0  0  0  0  0  0  0999 V2000
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   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 15 23  2  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 24 30  2  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 32 40  2  0  0  0  0
M  END
>  <Mol_ID> (1,690)
1690

>  <Formula> (1,690)
C20H32N6O12S2

>  <MolWeight> (1,690)
612.63108

>  <Cat> (1,690)
S3743

>  <Name> (1,690)
Oxiglutatione

>  <Synonyms> (1,690)
Oxidized glutathione, Glutathione disulfide, GSSG, Bi(glutathion-S-yl)

>  <Target> (1,690)
Others

>  <Form> (1,690)
free base

>  <CAS> (1,690)
27025-41-8

>  <URL> (1,690)
http://www.selleckchem.com/products/oxiglutatione.html

$$$$
S3653 Spermidine trihydrochloride.cdx
csChFnd80/03291913072D

 13  9  0  0  0  0  0  0  0  0999 V2000
    6.3484    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5609    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1982    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.6340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,691)
1691

>  <Formula> (1,691)
C7H22Cl3N3

>  <MolWeight> (1,691)
254.62868

>  <Cat> (1,691)
S3653

>  <Name> (1,691)
Spermidine trihydrochloride

>  <Synonyms> (1,691)
 	4-Azaoctamethylenediamine trihydrochloride

>  <Target> (1,691)
NMDAR,Autophagy

>  <Form> (1,691)
trihydrochloride

>  <CAS> (1,691)
334-50-9

>  <URL> (1,691)
http://www.selleckchem.com/products/spermidine-trihydrochloride.html

$$$$
S3705 Chlorobutanol.cdx
csChFnd80/03291913072D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,692)
1692

>  <Formula> (1,692)
C4H7Cl3O

>  <MolWeight> (1,692)
177.45678

>  <Cat> (1,692)
S3705

>  <Name> (1,692)
Chlorobutanol

>  <Synonyms> (1,692)
Chlorbutol, Chloreton, Chloretone, Chlortran|

>  <Target> (1,692)
Antifection

>  <Form> (1,692)
free base

>  <CAS> (1,692)
57-15-8

>  <URL> (1,692)
http://www.selleckchem.com/products/chlorobutanol.html

$$$$
S3717 Testosterone Enanthate.cdx
csChFnd80/03291913072D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0530    2.1338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8289    2.8216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2684    2.8430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0593    0.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270    2.1173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8160    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2556    4.2429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6006    2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3312    7.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413    8.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890    7.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    8.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3885    5.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0530    3.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    1.4216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684    1.4429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  1  0  0  0
 14 15  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  7 29  1  1  0  0  0
  1 30  1  1  0  0  0
  2 31  1  6  0  0  0
  3 32  1  6  0  0  0
M  END
>  <Mol_ID> (1,693)
1693

>  <Formula> (1,693)
C26H40O3

>  <MolWeight> (1,693)
400.594

>  <Cat> (1,693)
S3717

>  <Name> (1,693)
Testosterone Enanthate

>  <Synonyms> (1,693)
Testosterone heptanoate, NSC-17591

>  <Target> (1,693)
androgen receptor

>  <Form> (1,693)
free base

>  <CAS> (1,693)
315-37-7

>  <URL> (1,693)
http://www.selleckchem.com/products/testosterone-enanthate.html

$$$$
S3714 Lifitegrast.cdx
csChFnd80/03291913072D

 41 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,694)
1694

>  <Formula> (1,694)
C29H24Cl2N2O7S

>  <MolWeight> (1,694)
615.48106

>  <Cat> (1,694)
S3714

>  <Name> (1,694)
Lifitegrast

>  <Synonyms> (1,694)
SAR1118

>  <Target> (1,694)
Integrin

>  <Form> (1,694)
free base

>  <CAS> (1,694)
1025967-78-5

>  <URL> (1,694)
http://www.selleckchem.com/products/lifitegrast.html

$$$$
S3718 Leuprolide Acetate.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,695)
1695

>  <Formula> (1,695)
C61H88N16O14

>  <MolWeight> (1,695)
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>  <Cat> (1,695)
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>  <Synonyms> (1,695)
Leuprorelin Acetate

>  <Target> (1,695)
GnRHR

>  <Form> (1,695)
acetate

>  <CAS> (1,695)
74381-53-6

>  <URL> (1,695)
http://www.selleckchem.com/products/leuprolide-acetate.html

$$$$
S3719 Topiroxostat.cdx
csChFnd80/03291913072D

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    9.2263    1.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3205    2.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6239    2.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8331    0.8733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    2.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242    3.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9349    0.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    0.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972    1.4829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    3.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  1  5  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  3  8  1  0  0  0  0
 12 13  1  0  0  0  0
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 18 19  3  0  0  0  0
 12 18  1  0  0  0  0
  5 14  1  0  0  0  0
  5  4  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (1,696)
1696

>  <Formula> (1,696)
C13H8N6

>  <MolWeight> (1,696)
248.24282

>  <Cat> (1,696)
S3719

>  <Name> (1,696)
Topiroxostat

>  <Synonyms> (1,696)
N/A

>  <Target> (1,696)
XOR

>  <Form> (1,696)
free base

>  <CAS> (1,696)
577778-58-6

>  <URL> (1,696)
http://www.selleckchem.com/products/topiroxostat.html

$$$$
S3720 Elafibranor.cdx
csChFnd80/03291913072D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
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 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,697)
1697

>  <Formula> (1,697)
C22H24O4S

>  <MolWeight> (1,697)
384.48856

>  <Cat> (1,697)
S3720

>  <Name> (1,697)
Elafibranor

>  <Synonyms> (1,697)
GFT505

>  <Target> (1,697)
PPAR¦Á,PPAR¦Ä

>  <Form> (1,697)
free base

>  <CAS> (1,697)
923978-27-2

>  <URL> (1,697)
http://www.selleckchem.com/products/elafibranor.html

$$$$
S3722 Isavuconazole.cdx
csChFnd80/03291913072D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.3607    6.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    4.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    3.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    3.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5717    5.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536    6.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    4.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6672    6.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0379    6.2478    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9672    5.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3894    4.1523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5996    4.8510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9003    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3894    2.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3003    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4003    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7003    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3003    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6003    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4003    4.8497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8120    5.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2837    8.7904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0713    9.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0309    8.5536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6003    7.2746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9927    7.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  3  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  2  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 11  5  1  0  0  0  0
 14 17  1  1  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
 22 24  1  0  0  0  0
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 15 26  1  1  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 16 30  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 31 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,698)
1698

>  <Formula> (1,698)
C22H17F2N5OS

>  <MolWeight> (1,698)
437.4650864

>  <Cat> (1,698)
S3722

>  <Name> (1,698)
Isavuconazole

>  <Synonyms> (1,698)
BAL-4815, RO-0094815

>  <Target> (1,698)
Antifection

>  <Form> (1,698)
free base

>  <CAS> (1,698)
241479-67-4

>  <URL> (1,698)
http://www.selleckchem.com/products/isavuconazole.html

$$$$
S3723 Ramosetron  Hydrochloride.cdx
csChFnd80/03291913072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7486    2.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0277    3.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8230    3.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402    2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8973    4.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    4.7111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485    3.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350    0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4478    3.0041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
 10  5  1  6  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,699)
1699

>  <Formula> (1,699)
C17H18ClN3O

>  <MolWeight> (1,699)
315.79732

>  <Cat> (1,699)
S3723

>  <Name> (1,699)
Ramosetron Hydrochloride

>  <Synonyms> (1,699)
YM-060

>  <Target> (1,699)
5-HT3 receptor

>  <Form> (1,699)
hydrochloride

>  <CAS> (1,699)
132907-72-3

>  <URL> (1,699)
http://www.selleckchem.com/products/ramosetron-hydrochloride.html

$$$$
S3724 Velpatasvir.cdx
csChFnd80/03291913072D

 65 73  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,700)
1700

>  <Formula> (1,700)
C49H54N8O8

>  <MolWeight> (1,700)
883.00186

>  <Cat> (1,700)
S3724

>  <Name> (1,700)
Velpatasvir

>  <Synonyms> (1,700)
GS-5816

>  <Target> (1,700)
NS5A

>  <Form> (1,700)
free base

>  <CAS> (1,700)
1377049-84-7

>  <URL> (1,700)
http://www.selleckchem.com/products/velpatasvir.html

$$$$
S3735 Umeclidinium bromide.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,701)
1701

>  <Formula> (1,701)
C29H34BrNO2

>  <MolWeight> (1,701)
508.48976

>  <Cat> (1,701)
S3735

>  <Name> (1,701)
Umeclidinium bromide

>  <Synonyms> (1,701)
N/A

>  <Target> (1,701)
mAChR

>  <Form> (1,701)
bromide

>  <CAS> (1,701)
869113-09-7

>  <URL> (1,701)
http://www.selleckchem.com/products/umeclidinium-bromide.html

$$$$
S3745 Balsalazide disodium.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,702)
1702

>  <Formula> (1,702)
C17H17N3Na2O8

>  <MolWeight> (1,702)
437.31172

>  <Cat> (1,702)
S3745

>  <Name> (1,702)
Balsalazide disodium

>  <Synonyms> (1,702)
N/A

>  <Target> (1,702)
Immunology & Inflammation related

>  <Form> (1,702)
disodium salt dihydrate

>  <CAS> (1,702)
150399-21-6

>  <URL> (1,702)
http://www.selleckchem.com/products/balsalazide-disodium.html

$$$$
S3746 Lumefantrine.cdx
csChFnd80/03291913072D

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 25 15  2  0  0  0  0
 28 16  1  0  0  0  0
 29 16  1  0  0  0  0
 22 17  1  0  0  0  0
 18 17  1  0  0  0  0
 19 27  2  0  0  0  0
 23 19  1  0  0  0  0
 26 19  1  0  0  0  0
 26 24  2  0  0  0  0
 27 25  1  0  0  0  0
 31 28  1  0  0  0  0
 30 29  1  0  0  0  0
 33 30  1  0  0  0  0
 32 31  1  0  0  0  0
 35 32  1  0  0  0  0
 34 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,703)
1703

>  <Formula> (1,703)
C30H32Cl3NO

>  <MolWeight> (1,703)
528.94018

>  <Cat> (1,703)
S3746

>  <Name> (1,703)
Lumefantrine

>  <Synonyms> (1,703)
benflumetol

>  <Target> (1,703)
Antifection

>  <Form> (1,703)
free base

>  <CAS> (1,703)
82186-77-4

>  <URL> (1,703)
http://www.selleckchem.com/products/lumefantrine.html

$$$$
S3682 Ethyl 3-Aminobenzoate methanesulfonate.cdx
csChFnd80/03291913072D

 17 16  0  0  0  0  0  0  0  0999 V2000
    2.4398    3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    4.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    4.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8645    3.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    5.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089    3.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2894    3.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3468    1.5003    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9468    1.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7468    1.5072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3537    0.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3399    2.9003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,704)
1704

>  <Formula> (1,704)
C10H15NO5S

>  <MolWeight> (1,704)
261.2948

>  <Cat> (1,704)
S3682

>  <Name> (1,704)
Ethyl 3-Aminobenzoate methanesulfonate

>  <Synonyms> (1,704)
Ethyl m-Aminobenzoate, NSC 93790, Tricaine methanesulfonate

>  <Target> (1,704)
voltage-dependent Na+-channels

>  <Form> (1,704)
methanesulfonate

>  <CAS> (1,704)
886-86-2

>  <URL> (1,704)
http://www.selleckchem.com/products/ethyl-3-aminobenzoate-methanesulfonate.html

$$$$
S3689 Ethidium bromide.cdx
csChFnd80/03291913072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    2.8585    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  1  0  0  0  0
 13 19  1  0  0  0  0
 14 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,705)
1705

>  <Formula> (1,705)
C21H20BrN3

>  <MolWeight> (1,705)
394.3076

>  <Cat> (1,705)
S3689

>  <Name> (1,705)
Ethidium bromide

>  <Synonyms> (1,705)
Homidium bromide, EtBr, EB

>  <Target> (1,705)
Others

>  <Form> (1,705)
bromide

>  <CAS> (1,705)
1239-45-8

>  <URL> (1,705)
http://www.selleckchem.com/products/ethidium-bromide.html

$$$$
S3706 Sarpogrelate hydrochloride.cdx
csChFnd80/03291913072D

 32 32  0  0  0  0  0  0  0  0999 V2000
   10.9123    2.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1314    2.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7103    2.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1314    4.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3507    2.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5348    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1314    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244    4.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3507    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2545    2.8652    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.5525    4.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700    2.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2545    4.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7457    4.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5525    2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    2.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4475    5.0077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9214    4.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7019    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4475    6.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6232    4.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9214    2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1230    5.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    2.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3424    4.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    0.7402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3719    1.4169    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 20 25  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,706)
1706

>  <Formula> (1,706)
C24H32ClNO6

>  <MolWeight> (1,706)
465.96698

>  <Cat> (1,706)
S3706

>  <Name> (1,706)
Sarpogrelate hydrochloride

>  <Synonyms> (1,706)
MCI-9042

>  <Target> (1,706)
5-HT2A, 5-HT2C, 5-HT2B

>  <Form> (1,706)
hydrochloride

>  <CAS> (1,706)
135159-51-2

>  <URL> (1,706)
http://www.selleckchem.com/products/sarpogrelate-hydrochloride.html

$$$$
S3707 Ethopabate.cdx
csChFnd80/03291913072D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    5.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    5.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    6.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458    5.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    6.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,707)
1707

>  <Formula> (1,707)
C12H15NO4

>  <MolWeight> (1,707)
237.2518

>  <Cat> (1,707)
S3707

>  <Name> (1,707)
Ethopabate

>  <Synonyms> (1,707)
Ethyl pabate

>  <Target> (1,707)
Antifection

>  <Form> (1,707)
free base

>  <CAS> (1,707)
21704

>  <URL> (1,707)
http://www.selleckchem.com/products/ethopabate.html

$$$$
S3708 Sulfachloropyridazine.cdx
csChFnd80/03291913072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.3124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,708)
1708

>  <Formula> (1,708)
C10H9ClN4O2S

>  <MolWeight> (1,708)
284.72206

>  <Cat> (1,708)
S3708

>  <Name> (1,708)
Sulfachloropyridazine

>  <Synonyms> (1,708)
N/A

>  <Target> (1,708)
Antifection

>  <Form> (1,708)
free base

>  <CAS> (1,708)
80-32-0

>  <URL> (1,708)
http://www.selleckchem.com/products/sulfachloropyridazine.html

$$$$
S3709 Furagin.cdx
csChFnd80/03291913072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3854    2.7360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642    1.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642    3.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741    3.2831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0284    4.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0809    2.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1548    4.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8548    5.4639    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.1546    6.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2544    5.4639    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
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 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,709)
1709

>  <Formula> (1,709)
C10H8N4O5

>  <MolWeight> (1,709)
264.19432

>  <Cat> (1,709)
S3709

>  <Name> (1,709)
Furagin

>  <Synonyms> (1,709)
NF-416, F-35, Akritoin, Furazidin, Furazidine

>  <Target> (1,709)
Antifection

>  <Form> (1,709)
free base

>  <CAS> (1,709)
1672-88-4

>  <URL> (1,709)
http://www.selleckchem.com/products/furagin.html

$$$$
S3716 Flibanserin.cdx
csChFnd80/03291913072D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.4263    3.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677    2.4917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072    1.3571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    3.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    5.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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 17 18  1  0  0  0  0
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 20 22  1  0  0  0  0
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 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,710)
1710

>  <Formula> (1,710)
C20H21F3N4O

>  <MolWeight> (1,710)
390.4021496

>  <Cat> (1,710)
S3716

>  <Name> (1,710)
Flibanserin

>  <Synonyms> (1,710)
BIMT-17, BIMT-17-BS

>  <Target> (1,710)
5-HT1A receptor.D4 receptor,5-HT2A receptor

>  <Form> (1,710)
free base

>  <CAS> (1,710)
167933-07-5

>  <URL> (1,710)
http://www.selleckchem.com/products/flibanserin.html

$$$$
S3739 Calcipotriene.cdx
csChFnd80/03291913072D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2150    0.7015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4274    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 13  1  0  0  0  0
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 15 20  1  0  0  0  0
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 11 16  2  0  0  0  0
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M  END
>  <Mol_ID> (1,711)
1711

>  <Formula> (1,711)
C27H40O3

>  <MolWeight> (1,711)
412.6047

>  <Cat> (1,711)
S3739

>  <Name> (1,711)
Calcipotriene

>  <Synonyms> (1,711)
Calcipotriol

>  <Target> (1,711)
Others

>  <Form> (1,711)
free base

>  <CAS> (1,711)
112965-21-6

>  <URL> (1,711)
http://www.selleckchem.com/products/calcipotriene.html

$$$$
S3712 Tulathromycin A.cdx
csChFnd80/03291913072D

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 21 44  1  1  0  0  0
 22 33  1  0  0  0  0
 25 22  1  0  0  0  0
 24 28  1  0  0  0  0
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 45 26  1  0  0  0  0
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 40 29  1  0  0  0  0
 33 40  1  0  0  0  0
 39 34  1  0  0  0  0
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 53 43  1  0  0  0  0
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 52 57  1  0  0  0  0
 16 58  1  1  0  0  0
M  END
>  <Mol_ID> (1,712)
1712

>  <Formula> (1,712)
C41H79N3O12

>  <MolWeight> (1,712)
806.07886

>  <Cat> (1,712)
S3712

>  <Name> (1,712)
Tulathromycin A

>  <Synonyms> (1,712)
N/A

>  <Target> (1,712)
Antifection

>  <Form> (1,712)
free base

>  <CAS> (1,712)
217500-96-4

>  <URL> (1,712)
http://www.selleckchem.com/products/tulathromycin-a.html

$$$$
S3685 4-Biphenylacetic acid.cdx
csChFnd80/03291913072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1003    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5003    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  7 12  2  0  0  0  0
  1  7  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  4 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,713)
1713

>  <Formula> (1,713)
C14H12O2

>  <MolWeight> (1,713)
212.24388

>  <Cat> (1,713)
S3685

>  <Name> (1,713)
4-Biphenylacetic acid

>  <Synonyms> (1,713)
BPA

>  <Target> (1,713)
Immunology & Inflammation related

>  <Form> (1,713)
free base

>  <CAS> (1,713)
5728-52-9

>  <URL> (1,713)
http://www.selleckchem.com/products/4-biphenylacetic-acid.html

$$$$
S3694 Glucosamine (hydrochloride).cdx
csChFnd80/03291913072D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4290    3.5017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4035    2.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6220    4.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    1.3999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1910    1.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    3.4870    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234    2.0754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6127    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    4.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    1.3754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7747    2.2587    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (1,714)
1714

>  <Formula> (1,714)
C6H14ClNO5

>  <MolWeight> (1,714)
215.63206

>  <Cat> (1,714)
S3694

>  <Name> (1,714)
Glucosamine hydrochloride

>  <Synonyms> (1,714)
2-Amino-2-deoxy-glucose HCl, Chitosamine HCl

>  <Target> (1,714)
Others

>  <Form> (1,714)
hydrochloride

>  <CAS> (1,714)
66-84-2

>  <URL> (1,714)
http://www.selleckchem.com/products/glucosamine-hydrochloride.html

$$$$
Boceprevir (SCH 503034).cdx
csChFnd80/03291913072D

 39 41  0  0  0  0  0  0  0  0999 V2000
    6.0596    2.7156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3507    4.0850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7430    4.2313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3124    2.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    2.0156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0596    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4139    5.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465    6.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445    4.8343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5384    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6809    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4430    5.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430    5.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5430    4.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2430    3.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7430    6.6562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7554    4.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    3.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    6.6562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430    7.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5430    9.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430   10.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430   11.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6306    9.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0554   10.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634    5.9223    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6652    7.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    8.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5694    2.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    9.6243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673    2.8619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0949    0.8829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  5  1  0  0  0  0
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  7  9  1  0  0  0  0
  2  7  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 19 20  1  0  0  0  0
 13 19  1  1  0  0  0
  3 12  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
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 33 34  1  0  0  0  0
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 27 32  1  0  0  0  0
 29 37  1  0  0  0  0
  9 27  1  0  0  0  0
  1 38  1  1  0  0  0
  5 39  1  1  0  0  0
M  END
>  <Mol_ID> (1,715)
1715

>  <Formula> (1,715)
C27H45N5O5

>  <MolWeight> (1,715)
519.6767

>  <Cat> (1,715)
S3733

>  <Name> (1,715)
Boceprevir

>  <Synonyms> (1,715)
N/A

>  <Target> (1,715)
hepatitis C virus (HCV) protease

>  <Form> (1,715)
free base

>  <CAS> (1,715)
394730-60-0

>  <URL> (1,715)
http://www.selleckchem.com/products/boceprevir.html

$$$$
S3679 Flavanone.cdx
csChFnd80/03291913072D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4279    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    4.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    4.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    2.8125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0004    2.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4760    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,716)
1716

>  <Formula> (1,716)
C15H12O2

>  <MolWeight> (1,716)
224.25458

>  <Cat> (1,716)
S3679

>  <Name> (1,716)
Flavanone

>  <Synonyms> (1,716)
2,3-Dihydroflavone, 4-Flavanone, 2-Phenyl-4-chromanone, 2-Phenylchroman-4-one

>  <Target> (1,716)
Others

>  <Form> (1,716)
free base

>  <CAS> (1,716)
487-26-3

>  <URL> (1,716)
http://www.selleckchem.com/products/flavanone.html

$$$$
S3680 NLRP3 Inflammasome Inhibitor I.cdx
csChFnd80/03291913072D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5 10  1  0  0  0  0
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  9 12  1  0  0  0  0
  9 10  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  2  0  0  0  0
  6 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,717)
1717

>  <Formula> (1,717)
C16H17ClN2O4S

>  <MolWeight> (1,717)
368.83518

>  <Cat> (1,717)
S3680

>  <Name> (1,717)
NLRP3 Inflammasome Inhibitor I

>  <Synonyms> (1,717)
N/A

>  <Target> (1,717)
NLRP3 inflammasome

>  <Form> (1,717)
free base

>  <CAS> (1,717)
16673-34-0

>  <URL> (1,717)
http://www.selleckchem.com/products/nlrp3-Inflammasome-inhibitor-i.html

$$$$
S3750 Sodium benzoate.cdx
csChFnd80/03291913072D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2300    2.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167    2.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    4.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    4.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465    4.8855    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008    4.9819    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,718)
1718

>  <Formula> (1,718)
C7H5NaO2

>  <MolWeight> (1,718)
144.10317

>  <Cat> (1,718)
S3750

>  <Name> (1,718)
Sodium benzoate

>  <Synonyms> (1,718)
Benzoic acid sodium salt

>  <Target> (1,718)
Antifection

>  <Form> (1,718)
sodium salt

>  <CAS> (1,718)
532-32-1

>  <URL> (1,718)
http://www.selleckchem.com/products/sodium-benzoate.html

$$$$
S3628 BHQ.cdx
csChFnd80/03291913072D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    2.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    1.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    1.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238    3.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    4.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2569    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2569    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,719)
1719

>  <Formula> (1,719)
C14H22O2

>  <MolWeight> (1,719)
222.32328

>  <Cat> (1,719)
S3628

>  <Name> (1,719)
BHQ

>  <Synonyms> (1,719)
2,5-di-t-butyl-1,4-benzohydroquinone

>  <Target> (1,719)
SERCA

>  <Form> (1,719)
free base

>  <CAS> (1,719)
88-58-4

>  <URL> (1,719)
http://www.selleckchem.com/products/bhq.html

$$$$
S3730 Metaxalone.cdx
csChFnd80/03291913072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6554    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679    4.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    2.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939    4.1944    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5733    3.6285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4434    5.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5077    4.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8111    5.8775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9013    4.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,720)
1720

>  <Formula> (1,720)
C12H15NO3

>  <MolWeight> (1,720)
221.2524

>  <Cat> (1,720)
S3730

>  <Name> (1,720)
Metaxalone

>  <Synonyms> (1,720)
Skelaxin, Methaxalonum, Zorane

>  <Target> (1,720)
Others

>  <Form> (1,720)
free base

>  <CAS> (1,720)
1665-48-1

>  <URL> (1,720)
http://www.selleckchem.com/products/metaxalone.html

$$$$
S3747 Levothyroxine sodium.cdx
csChFnd80/03291913072D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.6552    3.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689    4.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    3.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780    1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393    3.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409    2.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780    0.0253    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1980    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2948    1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703    1.4059    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    3.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    5.6020    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293    1.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5015    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7203    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9384    2.1023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1500    1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9384    3.5064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3627    2.1029    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5056    2.1006    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  6  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,721)
1721

>  <Formula> (1,721)
C15H10I4NNaO4

>  <MolWeight> (1,721)
798.85185

>  <Cat> (1,721)
S3747

>  <Name> (1,721)
Levothyroxine sodium

>  <Synonyms> (1,721)
L-T4 sodium, L-Thyroxine sodium, LT4 sodium

>  <Target> (1,721)
Thyroid hormone receptor

>  <Form> (1,721)
sodium salt

>  <CAS> (1,721)
20156

>  <URL> (1,721)
http://www.selleckchem.com/products/levothyroxine-sodium.html

$$$$
S3729 Iron sucrose.cdx
csChFnd80/03291913072D

 44 39  0  0  0  0  0  0  0  0999 V2000
   10.7681   12.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9806   11.3178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5557   11.3178    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.7681   13.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1930   12.0178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9806    9.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4054   11.3178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1930   13.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4054    9.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6179   12.0178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8303   11.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6179   13.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0428   12.0178    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.8303    9.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8228    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0352    6.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6103    6.2300    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.8228    8.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2476    6.9300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0352    4.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4601    6.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2476    8.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4601    4.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6725    6.9300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8849    6.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6725    8.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0974    6.9300    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.8849    4.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8724    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0848    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6599    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.8724    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2972    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0848    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5097    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2972    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5097    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7221    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9345    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7221    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1470    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9345    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.7298    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    0.0000   28.7298    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  5  7  1  0  0  0  0
  5  8  1  1  0  0  0
  7  9  1  1  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 21 23  1  1  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  1  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  6  0  0  0
 33 35  1  0  0  0  0
 33 36  1  1  0  0  0
 35 37  1  1  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  1  0  0  0
 39 41  1  0  0  0  0
 39 42  2  0  0  0  0
M  END
>  <Mol_ID> (1,722)
1722

>  <Formula> (1,722)
C18H24Fe2O24

>  <MolWeight> (1,722)
736.05876

>  <Cat> (1,722)
S3729

>  <Name> (1,722)
Iron sucrose

>  <Synonyms> (1,722)
Iron saccharate, Sucroferric oxyhydroxide

>  <Target> (1,722)
Others

>  <Form> (1,722)
Iron saccharate

>  <CAS> (1,722)
8047-67-4

>  <URL> (1,722)
http://www.selleckchem.com/products/iron-sucrose.html

$$$$
Rotenone.cdx
csChFnd80/03291913072D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852    7.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0496    8.5325    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6669    8.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6830    9.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0762    9.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9232   10.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  2  0  0  0  0
 20 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  5 30  1  6  0  0  0
  4 31  1  6  0  0  0
M  END
>  <Mol_ID> (1,723)
1723

>  <Formula> (1,723)
C23H22O6

>  <MolWeight> (1,723)
394.41718

>  <Cat> (1,723)
S2348

>  <Name> (1,723)
Rotenone (Barbasco)

>  <Synonyms> (1,723)
Barbasco, Dactinol, Paraderil, Rotenon, Rotocide

>  <Target> (1,723)
Antifection

>  <Form> (1,723)
free base

>  <CAS> (1,723)
83-79-4

>  <URL> (1,723)
http://www.selleckchem.com/products/rotenone-barbasco.html

$$$$
S3639 Tacrine hydrochloride hydrate.cdx
csChFnd80/03291913072D

 17 17  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8097    2.4488    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    9.8097    0.9175    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  1 14  1  0  0  0  0
 13 15  1  0  0  0  0
A   16
?xHCl?
A   17
?xH2O?
M  END
>  <Mol_ID> (1,724)
1724

>  <Formula> (1,724)
C13H14N2R2

>  <MolWeight> (1,724)
198.26366

>  <Cat> (1,724)
S3639

>  <Name> (1,724)
Tacrine hydrochloride hydrate

>  <Synonyms> (1,724)
Tacrine, Tetrahydroaminacrine, Tetrahydroaminoacridine

>  <Target> (1,724)
cholinesterase

>  <Form> (1,724)
hydrochloride hydrate

>  <CAS> (1,724)
206658-92-6

>  <URL> (1,724)
http://www.selleckchem.com/products/tacrine-hydrochloride-hydrate.html

$$$$
S3751 Quinidine sulfate.cdx
csChFnd80/03291913072D

 59 62  0  0  0  0  0  0  0  0999 V2000
   22.8927    4.9788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.4929    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3212    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    3.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    6.3569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4305   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0306   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4681    2.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    2.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4644    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2802    2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    4.2548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9531    2.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2093    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0562    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9909    4.9618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5660    4.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9554    0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0288    0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8438    2.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5336    6.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8438    4.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4751    7.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1531    5.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3557    7.1012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7797    8.4799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6665    6.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6978    9.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9102   10.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8722    3.8637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1830    8.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    3.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    4.5465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1093    2.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    0.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1472    5.2535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7223    5.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1117    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    1.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0108    6.1878    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.6899    6.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314    7.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3093    6.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5120    7.3929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9359    8.7715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8228    7.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540   10.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0665   10.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0284    4.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3392    8.5223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 32  1  6  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 33  1  6  0  0  0
 28 30  1  6  0  0  0
 30 31  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  2  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  6  0  0  0
 39 45  1  0  0  0  0
 40 46  2  0  0  0  0
 41 45  2  0  0  0  0
 42 47  1  0  0  0  0
 42 46  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 43 58  1  6  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 48 52  1  0  0  0  0
 49 53  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 59  1  6  0  0  0
 54 56  1  6  0  0  0
 56 57  2  0  0  0  0
M  END
>  <Mol_ID> (1,725)
1725

>  <Formula> (1,725)
C40H54N4O10S

>  <MolWeight> (1,725)
782.94256

>  <Cat> (1,725)
S3751

>  <Name> (1,725)
Quinidine sulfate

>  <Synonyms> (1,725)
Chinidin Sodium, Pitayine Sodium, ¦Â-quinine Sodium, (+)-quinidine Sodium

>  <Target> (1,725)
sodium channels

>  <Form> (1,725)
sulfate dihydrate

>  <CAS> (1,725)
6591-63-5

>  <URL> (1,725)
http://www.selleckchem.com/products/quinidine-sulfate.html

$$$$
S3664 Flupenthixol dihydrochloride.cdx
csChFnd80/03291913072D

 32 33  0  0  0  0  0  0  0  0999 V2000
    7.6533    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6533    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8658    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0782    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0782    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8658    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2285   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2906    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2906    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5031    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5031    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2906    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0782    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8658    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7155    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9279    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1404    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 13 26  1  0  0  0  0
 16 27  1  0  0  0  0
 12 13  2  0  0  0  0
  4 10  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,726)
1726

>  <Formula> (1,726)
C23H27Cl2F3N2OS

>  <MolWeight> (1,726)
507.4394896

>  <Cat> (1,726)
S3664

>  <Name> (1,726)
Flupenthixol dihydrochloride

>  <Synonyms> (1,726)
N/A

>  <Target> (1,726)
dopamine receptors

>  <Form> (1,726)
dihydrochloride

>  <CAS> (1,726)
51529-01-2

>  <URL> (1,726)
http://www.selleckchem.com/products/flupenthixol-dihydrochloride.html

$$$$
S3741 Benznidazole.cdx
csChFnd80/03291913072D

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    5.3804    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  2  5  2  0  0  0  0
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 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,727)
1727

>  <Formula> (1,727)
C12H12N4O3

>  <MolWeight> (1,727)
260.24868

>  <Cat> (1,727)
S3741

>  <Name> (1,727)
Benznidazole

>  <Synonyms> (1,727)
Radanil

>  <Target> (1,727)
Antifection

>  <Form> (1,727)
free base

>  <CAS> (1,727)
22994-85-0

>  <URL> (1,727)
http://www.selleckchem.com/products/benznidazole.html

$$$$
Colchicine.cdx
csChFnd80/03291913072D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.6958    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    1.5729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11  2  1  0  0  0  0
  7 12  2  0  0  0  0
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 14 15  1  0  0  0  0
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 16  8  2  0  0  0  0
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 17 18  1  0  0  0  0
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M  END
>  <Mol_ID> (1,728)
1728

>  <Formula> (1,728)
C22H25NO6

>  <MolWeight> (1,728)
399.437

>  <Cat> (1,728)
S2284

>  <Name> (1,728)
Colchicine

>  <Synonyms> (1,728)
Colchineos, Colchisol, Colcin

>  <Target> (1,728)
Microtubule Associated inhibitor 

>  <Form> (1,728)
free base

>  <CAS> (1,728)
64-86-8

>  <URL> (1,728)
http://www.selleckchem.com/products/colchicine.html

$$$$
Cinchonine.cdx
csChFnd80/03291913072D

 24 27  0  0  0  0  0  0  0  0999 V2000
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 10  3  1  0  0  0  0
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M  END
>  <Mol_ID> (1,729)
1729

>  <Formula> (1,729)
C19H22N2O

>  <MolWeight> (1,729)
294.39078

>  <Cat> (1,729)
S2283

>  <Synonyms> (1,729)
N/A

>  <Target> (1,729)
Others

>  <Form> (1,729)
free base

>  <CAS> (1,729)
118-10-5

>  <URL> (1,729)
http://www.selleckchem.com/products/cinchonine.html

$$$$
S4760 (2-Hydroxypropyl)-¦Â-cyclodextrin (HP-¦Â-CD.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,730)
1730

>  <Formula> (1,730)
C63H112O42

>  <MolWeight> (1,730)
1541.53818

>  <Cat> (1,730)
S4760

>  <Name> (1,730)
(2-Hydroxypropyl)-¦Â-cyclodextrin (HP-¦Â-CD)

>  <Synonyms> (1,730)
HP-¦Â-cyclodextrin

>  <Target> (1,730)
amyloid-¦Â aggregation

>  <Form> (1,730)
free base

>  <CAS> (1,730)
128446-35-5

>  <URL> (1,730)
http://www.selleckchem.com/products/2-hydroxypropyl-beta-cyclodextrin-hp-beta-cd.html

$$$$
S3666 Ilaprazole.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,731)
1731

>  <Formula> (1,731)
C19H18N4O2S

>  <MolWeight> (1,731)
366.43682

>  <Cat> (1,731)
S3666

>  <Name> (1,731)
Ilaprazole

>  <Synonyms> (1,731)
IY-81149

>  <Target> (1,731)
Proton pump,TOPK 

>  <Form> (1,731)
free base

>  <CAS> (1,731)
172152-36-2

>  <URL> (1,731)
http://www.selleckchem.com/products/ilaprazole.html

$$$$
S3678 PTP Inhibitor II.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,732)
1732

>  <Formula> (1,732)
C9H9BrO2

>  <MolWeight> (1,732)
229.07056

>  <Cat> (1,732)
S3678

>  <Name> (1,732)
PTP Inhibitor II

>  <Synonyms> (1,732)
NSC 129010, 4-(Bromoacetyl)anisole

>  <Target> (1,732)
PTP

>  <Form> (1,732)
free base

>  <CAS> (1,732)
2632-13-5

>  <URL> (1,732)
http://www.selleckchem.com/products/ptp-inhibitor-2.html

$$$$
S3643 Amitraz.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,733)
1733

>  <Formula> (1,733)
C19H23N3

>  <MolWeight> (1,733)
293.40602

>  <Cat> (1,733)
S3643

>  <Name> (1,733)
Amitraz

>  <Synonyms> (1,733)
NSC 324552

>  <Target> (1,733)
¦Á2 adrenergic receptor

>  <Form> (1,733)
free base

>  <CAS> (1,733)
33089-61-1

>  <URL> (1,733)
http://www.selleckchem.com/products/amitraz.html

$$$$
S3686 Thioisonicotinamide.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,734)
1734

>  <Formula> (1,734)
C6H6N2S

>  <MolWeight> (1,734)
138.19024

>  <Cat> (1,734)
S3686

>  <Name> (1,734)
Thioisonicotinamide

>  <Synonyms> (1,734)
Pyridine-4-carbothioamide, Isothionicotinamide, 4-Pyridylthiocarboxamide

>  <Target> (1,734)
Others

>  <Form> (1,734)
free base

>  <CAS> (1,734)
2196-13-6

>  <URL> (1,734)
http://www.selleckchem.com/products/thioisonicotinamide.html

$$$$
S4758 Crocin.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,735)
1735

>  <Formula> (1,735)
C44H64O24

>  <MolWeight> (1,735)
976.96456

>  <Cat> (1,735)
S4758

>  <Name> (1,735)
Crocin

>  <Synonyms> (1,735)
Alpha-Crocin, Gardenia Yellow

>  <Target> (1,735)
Others

>  <Form> (1,735)
free base

>  <CAS> (1,735)
42553-65-1

>  <URL> (1,735)
http://www.selleckchem.com/products/crocin.html

$$$$
S3654 Tauroursodeoxycholic Acid.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,736)
1736

>  <Formula> (1,736)
C26H45NO6S

>  <MolWeight> (1,736)
499.7036

>  <Cat> (1,736)
S3654

>  <Name> (1,736)
Tauroursodeoxycholic Acid

>  <Synonyms> (1,736)
N/A

>  <Target> (1,736)
Others

>  <Form> (1,736)
free base

>  <CAS> (1,736)
14605-22-2

>  <URL> (1,736)
http://www.selleckchem.com/products/tauroursodeoxycholic-acid.html

$$$$
S3938 Bisdemethoxycurcumin.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,737)
1737

>  <Formula> (1,737)
C19H16O4

>  <MolWeight> (1,737)
308.32794

>  <Cat> (1,737)
S3938

>  <Name> (1,737)
Bisdemethoxycurcumin

>  <Synonyms> (1,737)
N/A

>  <Target> (1,737)
Others

>  <Form> (1,737)
free base

>  <CAS> (1,737)
33171-05-0

>  <URL> (1,737)
http://www.selleckchem.com/products/bisdemethoxycurcumin.html

$$$$
S3939 4'-Methoxyresveratrol.cdx
csChFnd80/03291913072D

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    3.6458    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  3  2  0  0  0  0
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  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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  9 12  2  0  0  0  0
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 16  9  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,738)
1738

>  <Formula> (1,738)
C15H14O3

>  <MolWeight> (1,738)
242.26986

>  <Cat> (1,738)
S3939

>  <Name> (1,738)
4'-Methoxyresveratrol

>  <Synonyms> (1,738)
N/A

>  <Target> (1,738)
Others

>  <Form> (1,738)
free base

>  <CAS> (1,738)
33626-08-3

>  <URL> (1,738)
http://www.selleckchem.com/products/4-methoxyresveratrol.html

$$$$
S3940 3'-Hydroxypterostilbene.cdx
csChFnd80/03291913072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    9.6900    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6368    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,739)
1739

>  <Formula> (1,739)
C16H16O4

>  <MolWeight> (1,739)
272.29584

>  <Cat> (1,739)
S3940

>  <Name> (1,739)
3'-Hydroxypterostilbene

>  <Synonyms> (1,739)
3'-HPT

>  <Target> (1,739)
Others

>  <Form> (1,739)
free base

>  <CAS> (1,739)
475231-21-1

>  <URL> (1,739)
http://www.selleckchem.com/products/3-hydroxypterostilbene.html

$$$$
S3941 Pinocembrin.cdx
csChFnd80/03291913072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
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 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,740)
1740

>  <Formula> (1,740)
C15H12O4

>  <MolWeight> (1,740)
256.25338

>  <Cat> (1,740)
S3941

>  <Name> (1,740)
Pinocembrin

>  <Synonyms> (1,740)
Pinocembrin

>  <Target> (1,740)
Antifection

>  <Form> (1,740)
free base

>  <CAS> (1,740)
480-39-7

>  <URL> (1,740)
http://www.selleckchem.com/products/pinocembrin.html

$$$$
S3942 Cardamonin.cdx
csChFnd80/03291913072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,741)
1741

>  <Formula> (1,741)
C16H14O4

>  <MolWeight> (1,741)
270.27996

>  <Cat> (1,741)
S3867

>  <Name> (1,741)
Cardamoni

>  <Synonyms> (1,741)
Alpinetin chalcone, cardamomin

>  <Target> (1,741)
NF-¦ÊB,Calcium Channel

>  <Form> (1,741)
free base

>  <CAS> (1,741)
 19309-14-9

$$$$
S3981 Sinapinic Acid.cdx
csChFnd80/03291913072D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2131    4.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    4.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    4.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    4.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    0.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2643    4.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
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  5  9  2  0  0  0  0
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 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (1,742)
1742

>  <Formula> (1,742)
C11H12O5

>  <MolWeight> (1,742)
224.20998

>  <Cat> (1,742)
S3981

>  <Name> (1,742)
Sinapinic Acid

>  <Synonyms> (1,742)
Sinapic acid

>  <Target> (1,742)
Others

>  <Form> (1,742)
free base

>  <CAS> (1,742)
530-59-6

>  <URL> (1,742)
http://www.selleckchem.com/products/sinapinic-acid.html

$$$$
S3983 Caryophyllene oxide.cdx
csChFnd80/03291913072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    5.9962    4.3655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4693    3.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4087    4.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049    5.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962    1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225    4.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    3.7682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4225    1.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    2.3556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  1  0  0  0
  4  7  1  0  0  0  0
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 12 15  1  0  0  0  0
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M  END
>  <Mol_ID> (1,743)
1743

>  <Formula> (1,743)
C15H24O

>  <MolWeight> (1,743)
220.35046

>  <Cat> (1,743)
S3983

>  <Name> (1,743)
Caryophyllene oxide

>  <Synonyms> (1,743)
N/A

>  <Target> (1,743)
Others

>  <Form> (1,743)
free base

>  <CAS> (1,743)
1139-30-6

>  <URL> (1,743)
http://www.selleckchem.com/products/caryophyllene-oxide.html

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/03291913072D

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.5458    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    2.1429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1209    2.8429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,744)
1744

>  <Formula> (1,744)
C18H22O4

>  <MolWeight> (1,744)
302.36488

>  <Cat> (1,744)
S3984

>  <Name> (1,744)
Nordihydroguaiaretic acid

>  <Synonyms> (1,744)
N/A

>  <Target> (1,744)
lipoxygenase

>  <Form> (1,744)
free base

>  <CAS> (1,744)
500-38-9

>  <URL> (1,744)
http://www.selleckchem.com/products/nordihydroguaiaretic-acid.html

$$$$
S3959 (+)-Borneol.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,745)
1745

>  <Formula> (1,745)
C10H18O

>  <MolWeight> (1,745)
154.24932

>  <Cat> (1,745)
S3959

>  <Name> (1,745)
(+)-Borneol

>  <Synonyms> (1,745)
N/A

>  <Target> (1,745)
Others

>  <Form> (1,745)
free base

>  <CAS> (1,745)
464-43-7

>  <URL> (1,745)
http://www.selleckchem.com/products/positive-rotation-borneol.html

$$$$
Solanesol.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,746)
1746

>  <Formula> (1,746)
C45H74O

>  <MolWeight> (1,746)
631.06846

>  <Cat> (1,746)
S2360

>  <Name> (1,746)
Solanesol (Nonaisoprenol)

>  <Synonyms> (1,746)
Nonaisoprenol, Betulanonaprenol

>  <Target> (1,746)
FAK

>  <Form> (1,746)
free base

>  <CAS> (1,746)
13190-97-1

>  <URL> (1,746)
http://www.selleckchem.com/products/solanesol-nonaisoprenol.html

$$$$
S3956 Tetramethylpyrazine.cdx
csChFnd80/03291913072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2130    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
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  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,747)
1747

>  <Formula> (1,747)
C8H12N2

>  <MolWeight> (1,747)
136.19428

>  <Cat> (1,747)
S3956

>  <Name> (1,747)
Tetramethylpyrazine

>  <Synonyms> (1,747)
ligustrazine

>  <Target> (1,747)
PDE

>  <Form> (1,747)
free base

>  <CAS> (1,747)
1124-11-4

>  <URL> (1,747)
http://www.selleckchem.com/products/tetramethylpyrazine.html

$$$$
S3960 Higenamine hydrochloride.cdx
csChFnd80/03291913072D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,748)
1748

>  <Formula> (1,748)
C16H18ClNO3

>  <MolWeight> (1,748)
307.77202

>  <Cat> (1,748)
S3960

>  <Name> (1,748)
Higenamine hydrochloride

>  <Synonyms> (1,748)
Higenamine hydrochloride

>  <Target> (1,748)
¦Â2-adrenoceptor,¦Á1-adrenoceptor

>  <Form> (1,748)
hydrochloride

>  <CAS> (1,748)
11041-94-4

>  <URL> (1,748)
http://www.selleckchem.com/products/higenamine-hydrochloride.html

$$$$
S3961 Homoveratrumic acid.cdx
csChFnd80/03291913072D

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 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,749)
1749

>  <Formula> (1,749)
C10H12O4

>  <MolWeight> (1,749)
196.19988

>  <Cat> (1,749)
S3961

>  <Name> (1,749)
Homoveratrumic acid

>  <Synonyms> (1,749)
Homoveratrumic acid

>  <Target> (1,749)
Others

>  <Form> (1,749)
free base

>  <CAS> (1,749)
93-40-3

>  <URL> (1,749)
http://www.selleckchem.com/products/homoveratrumic-acid.html

$$$$
S3839 1-Deoxynojirimycin.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1100    3.6488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5066    3.6392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    1.2240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    2.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135    4.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3900    0.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7  9  1  0  0  0  0
  9 11  1  6  0  0  0
M  END
>  <Mol_ID> (1,750)
1750

>  <Formula> (1,750)
C6H13NO4

>  <MolWeight> (1,750)
163.17172

>  <Cat> (1,750)
S3839

>  <Name> (1,750)
1-Deoxynojirimycin

>  <Synonyms> (1,750)
duvoglustat, moranolin

>  <Target> (1,750)
¦Á-glucosidase

>  <Form> (1,750)
free base

>  <CAS> (1,750)
19130-96-2

>  <URL> (1,750)
http://www.selleckchem.com/products/1-deoxynojirimycin.html

$$$$
S3814 Tubeimoside I.cdx
csChFnd80/03291913072D

 95105  0  0  0  0  0  0  0  0999 V2000
   17.0347   11.2562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8343   11.9674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0347    9.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570   10.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570   11.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6011   11.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8343   13.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8343    9.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570    9.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2903   11.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570   13.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6011    9.8560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3231   11.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0347   14.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4570    8.6892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3231    9.1450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6011    8.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1566   11.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6570   15.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3790   15.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6570    9.4004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4792    7.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1566    9.8560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3231    7.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3231   10.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6570   10.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239    8.6116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5349    6.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8676    9.1450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1566    6.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239   11.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8239    7.2449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.1015    9.3114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8676    7.7226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6451    9.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8676   10.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239   12.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9904   10.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9904    6.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6451    6.9559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4227    9.1450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9904   13.5120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5904   13.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1572   11.4895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4227    7.7226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9564    5.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4119    5.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1896    9.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9682   14.8785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1572   12.8562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.3795   10.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1896    7.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6451    4.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1350   15.5897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.3795   13.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6451    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.3351   14.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0120    0.5110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3018   17.6456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9349   17.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4906   15.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004    5.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114    7.5782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7449    9.7226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1006    1.3333    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   26.4906   16.9566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.2684   19.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    4.8667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5114    8.9670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3114    6.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7115   11.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1006    2.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5673    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7672    0.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7241   17.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    3.5002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4004    5.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2556    9.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4002   11.8785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784    3.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004    2.7557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8781    2.7890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    4.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784    4.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    3.4447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4671    1.3666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8343   10.6785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1230    8.4005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9008    6.3558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,751)
1751

>  <Formula> (1,751)
C63H98O29

>  <MolWeight> (1,751)
1319.43482

>  <Cat> (1,751)
S3814

>  <Name> (1,751)
Tubeimoside I

>  <Synonyms> (1,751)
Lobatoside H

>  <Target> (1,751)
Others

>  <Form> (1,751)
free base

>  <CAS> (1,751)
102040-03-9

>  <URL> (1,751)
http://www.selleckchem.com/products/tubeimoside-i.html

$$$$
S3815 Mogroside V.cdx
csChFnd80/03291913072D

 91 99  0  0  0  0  0  0  0  0999 V2000
   14.3261    3.5449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.0882    3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6091    5.5706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8470    3.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0318    1.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,752)
1752

>  <Formula> (1,752)
C60H102O29

>  <MolWeight> (1,752)
1287.43448

>  <Cat> (1,752)
S3815

>  <Name> (1,752)
Mogroside V

>  <Synonyms> (1,752)
N/A

>  <Target> (1,752)
Others

>  <Form> (1,752)
free base

>  <CAS> (1,752)
88901-36-4

>  <URL> (1,752)
http://www.selleckchem.com/products/mogroside-v.html

$$$$
S3819 Decursinol angelate.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,753)
1753

>  <Formula> (1,753)
C19H20O5

>  <MolWeight> (1,753)
328.3591

>  <Cat> (1,753)
S3819

>  <Name> (1,753)
Decursinol angelate

>  <Synonyms> (1,753)
N/A

>  <Target> (1,753)
PKC

>  <Form> (1,753)
free base

>  <CAS> (1,753)
130848-06-5

>  <URL> (1,753)
http://www.selleckchem.com/products/decursinol-angelate.html

$$$$
S3820 Dehydroevodiamine hydrochloride.cdx
csChFnd80/03291913072D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,754)
1754

>  <Formula> (1,754)
C19H16ClN3O

>  <MolWeight> (1,754)
337.80284

>  <Cat> (1,754)
S3820

>  <Name> (1,754)
Dehydroevodiamine hydrochloride

>  <Synonyms> (1,754)
N/A

>  <Target> (1,754)
AChE

>  <Form> (1,754)
hydrochloride

>  <CAS> (1,754)
111664-82-5

>  <URL> (1,754)
http://www.selleckchem.com/products/dehydroevodiamine-hydrochloride.html

$$$$
S3822 Schisandrin A.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,755)
1755

>  <Formula> (1,755)
C24H32O6

>  <MolWeight> (1,755)
416.50728

>  <Cat> (1,755)
S3822

>  <Name> (1,755)
Schisandrin A

>  <Synonyms> (1,755)
Deoxyschizandrin, Wuweizisu A

>  <Target> (1,755)
AdipoR2

>  <Form> (1,755)
free base

>  <CAS> (1,755)
61281-38-7

>  <URL> (1,755)
http://www.selleckchem.com/products/schisandrin-a.html

$$$$
S3823 Schizandrol A.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,756)
1756

>  <Formula> (1,756)
C24H32O7

>  <MolWeight> (1,756)
432.50668

>  <Cat> (1,756)
S3823

>  <Name> (1,756)
Schizandrol A

>  <Synonyms> (1,756)
N/A

>  <Target> (1,756)
Others

>  <Form> (1,756)
free base

>  <CAS> (1,756)
7432-28-2

>  <URL> (1,756)
http://www.selleckchem.com/products/schizandrol-a.html

$$$$
S3824 Quercitrin.cdx
csChFnd80/03291913072D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,757)
1757

>  <Formula> (1,757)
C21H20O11

>  <MolWeight> (1,757)
448.3769

>  <Cat> (1,757)
S3824

>  <Name> (1,757)
Quercitrin

>  <Synonyms> (1,757)
3-rhamnosyl quercetin, Sophoretin, Meletin, Xanthaurine

>  <Target> (1,757)
Others

>  <Form> (1,757)
free base

>  <CAS> (1,757)
522-12-3

>  <URL> (1,757)
http://www.selleckchem.com/products/quercitrin.html

$$$$
S3825 Glycitin.cdx
csChFnd80/03291913072D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.5223    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,758)
1758

>  <Formula> (1,758)
C22H22O10

>  <MolWeight> (1,758)
446.40408

>  <Cat> (1,758)
S3825

>  <Name> (1,758)
Glycitin

>  <Synonyms> (1,758)
Glycitein-7-¦Â-O-glucoside

>  <Target> (1,758)
Others

>  <Form> (1,758)
free base

>  <CAS> (1,758)
40246-10-4

>  <URL> (1,758)
http://www.selleckchem.com/products/glycitin.html

$$$$
S3827 Royal jelly acid.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,759)
1759

>  <Formula> (1,759)
C10H18O3

>  <MolWeight> (1,759)
186.24812

>  <Cat> (1,759)
S3827

>  <Name> (1,759)
Royal jelly acid

>  <Synonyms> (1,759)
10-Hydroxy-trans-2-decenoic acid, 10H2DA|

>  <Target> (1,759)
Others

>  <Form> (1,759)
free base

>  <CAS> (1,759)
14113-05-4

>  <URL> (1,759)
http://www.selleckchem.com/products/royal-jelly-acid.html

$$$$
S3828 Orcinol glucoside.cdx
csChFnd80/03291913072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8498    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  6  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  6  0  0  0
  5  6  1  0  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,760)
1760

>  <Formula> (1,760)
C13H18O7

>  <MolWeight> (1,760)
286.27782

>  <Cat> (1,760)
S3828

>  <Name> (1,760)
Orcinol glucoside

>  <Synonyms> (1,760)
Sakakin

>  <Target> (1,760)
Others

>  <Form> (1,760)
free base

>  <CAS> (1,760)
21082-33-7

>  <URL> (1,760)
http://www.selleckchem.com/products/orcinol-glucoside.html

$$$$
S3829 Isoalantolactone.cdx
csChFnd80/03291913072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    7.2875    3.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806    2.0866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0693    4.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    3.4452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4311    3.4452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4311    2.0866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6549    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    4.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4999    4.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2776    1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    4.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    4.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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 11  1  2  0  0  0  0
  3  2  1  0  0  0  0
 12  2  2  0  0  0  0
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  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  9  5  1  0  0  0  0
  5 19  1  6  0  0  0
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 14  6  1  0  0  0  0
  6 15  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 10  7  1  0  0  0  0
  7 18  1  6  0  0  0
 13 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (1,761)
1761

>  <Formula> (1,761)
C15H20O2

>  <MolWeight> (1,761)
232.3181

>  <Cat> (1,761)
S3829

>  <Name> (1,761)
Isoalantolactone

>  <Synonyms> (1,761)
N/A

>  <Target> (1,761)
Others

>  <CAS> (1,761)
470-17-7

>  <URL> (1,761)
http://www.selleckchem.com/products/isoalantolactone.html

$$$$
S3833 Amentoflavone.cdx
csChFnd80/03291913072D

 40 45  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
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  9 10  1  0  0  0  0
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  5 12  2  0  0  0  0
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  1 13  1  0  0  0  0
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 19 20  1  0  0  0  0
 14 20  2  0  0  0  0
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 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 25 32  2  0  0  0  0
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 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 34 40  2  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,762)
1762

>  <Formula> (1,762)
C30H18O10

>  <MolWeight> (1,762)
538.45792

>  <Cat> (1,762)
S3833

>  <Name> (1,762)
Amentoflavone

>  <Synonyms> (1,762)
Didemethyl Ginkgetin

>  <Target> (1,762)
Others

>  <Form> (1,762)
free base

>  <CAS> (1,762)
1617-53-4

>  <URL> (1,762)
http://www.selleckchem.com/products/amentoflavone.html

$$$$
S3834 Astaxanthin.cdx
csChFnd80/03291913072D

 44 45  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.1948    6.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.0985    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    4.8156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 40 43  2  0  0  0  0
 40 42  1  0  0  0  0
 42 44  1  6  0  0  0
M  END
>  <Mol_ID> (1,763)
1763

>  <Formula> (1,763)
C40H52O4

>  <MolWeight> (1,763)
596.83848

>  <Cat> (1,763)
S3834

>  <Name> (1,763)
Astaxanthin

>  <Synonyms> (1,763)
¦Â-Carotene-4,4'-dione, trans-Astaxanthin

>  <Target> (1,763)
Others

>  <Form> (1,763)
free base

>  <CAS> (1,763)
472-61-7

>  <URL> (1,763)
http://www.selleckchem.com/products/astaxanthin.html

$$$$
S3835 Loganin.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,764)
1764

>  <Formula> (1,764)
C17H26O10

>  <MolWeight> (1,764)
390.38234

>  <Cat> (1,764)
S3835

>  <Name> (1,764)
Loganin

>  <Synonyms> (1,764)
Loganoside

>  <Target> (1,764)
AChE,BACE1,BChE

>  <Form> (1,764)
free base

>  <CAS> (1,764)
18524-94-2

>  <URL> (1,764)
http://www.selleckchem.com/products/loganin.html

$$$$
S3836 6-Gingerol.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,765)
1765

>  <Formula> (1,765)
C17H26O4

>  <MolWeight> (1,765)
294.38594

>  <Cat> (1,765)
S3836

>  <Name> (1,765)
6-Gingerol

>  <Synonyms> (1,765)
CI-1011

>  <Target> (1,765)
CYP2C9,ACAT,CYP1A2,CYP2C19

>  <Form> (1,765)
free base

>  <CAS> (1,765)
23513-14-6

>  <URL> (1,765)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
S3838 Carnosic acid.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,766)
1766

>  <Formula> (1,766)
C20H28O4

>  <MolWeight> (1,766)
332.43392

>  <Cat> (1,766)
S3838

>  <Name> (1,766)
Carnosic acid

>  <Synonyms> (1,766)
salvin

>  <Target> (1,766)
Others

>  <Form> (1,766)
free base

>  <CAS> (1,766)
639426

>  <URL> (1,766)
http://www.selleckchem.com/products/carnosic-acid.html

$$$$
S3840 Baohuoside I.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,767)
1767

>  <Formula> (1,767)
C27H30O10

>  <MolWeight> (1,767)
514.5211

>  <Cat> (1,767)
S3840

>  <Name> (1,767)
Baohuoside I

>  <Synonyms> (1,767)
Icariside II

>  <Target> (1,767)
ROS

>  <CAS> (1,767)
113558-15-9

>  <URL> (1,767)
http://www.selleckchem.com/products/baohuoside-i.html

$$$$
S3841 Eleutheroside B.cdx
csChFnd80/03291913072D

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    2.4289    0.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9104    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4221    6.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    2.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1228    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3352    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9  4  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  6  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  1  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  6  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,768)
1768

>  <Formula> (1,768)
C17H24O9

>  <MolWeight> (1,768)
372.36706

>  <Cat> (1,768)
S3841

>  <Name> (1,768)
Eleutheroside B

>  <Synonyms> (1,768)
syringin, Syringoside, Lilacin

>  <Target> (1,768)
Others

>  <Form> (1,768)
free base

>  <CAS> (1,768)
118-34-3

>  <URL> (1,768)
http://www.selleckchem.com/products/eleutheroside-b.html

$$$$
S3842 Isoquercitrin.cdx
csChFnd80/03291913072D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 23 14  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  6  0  0  0
 29 30  1  0  0  0  0
 26 31  1  1  0  0  0
 25 32  1  6  0  0  0
 24 33  1  1  0  0  0
M  END
>  <Mol_ID> (1,769)
1769

>  <Formula> (1,769)
C21H20O12

>  <MolWeight> (1,769)
464.3763

>  <Cat> (1,769)
S3842

>  <Name> (1,769)
Isoquercitrin

>  <Synonyms> (1,769)
Hirsutrin, 3-Glucosylquercetin, Quercetin 3-o-glucopyranoside

>  <Target> (1,769)
Wnt/¦Â-catenin

>  <Form> (1,769)
free base

>  <CAS> (1,769)
482-35-9

>  <URL> (1,769)
http://www.selleckchem.com/products/isoquercitrin.html

$$$$
S3957 Gamma-Oryzanol.cdx
csChFnd80/03291913072D

 47 52  0  0  0  0  0  0  0  0999 V2000
   14.5413    4.9362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3308    4.2329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7557    4.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3271    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5376    6.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    2.8328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1165    4.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9662    4.9427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7595    2.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7481    7.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1239    2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9058    4.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9624    6.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2988    4.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9096    2.8262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0267    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7217    8.1114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   17.7821    9.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5193    9.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8880   10.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3170   11.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8530    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6856   11.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3774   12.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (1,770)
1770

>  <Formula> (1,770)
C40H58O4

>  <MolWeight> (1,770)
602.88612

>  <Cat> (1,770)
S3957

>  <Name> (1,770)
Gamma-Oryzanol

>  <Synonyms> (1,770)
N/A

>  <Target> (1,770)
Others

>  <Form> (1,770)
free base

>  <CAS> (1,770)
11042-64-1

>  <URL> (1,770)
http://www.selleckchem.com/products/gamma-oryzanol.html

$$$$
S3962 Dihydroactinidiolide.cdx
csChFnd80/03291913072D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.3820    2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820    3.4269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7194    3.8447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194    1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    2.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3820    4.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388    0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
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  2  9  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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 10  6  1  0  0  0  0
 11  6  1  0  0  0  0
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 13 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,771)
1771

>  <Formula> (1,771)
C11H16O2

>  <MolWeight> (1,771)
180.24354

>  <Cat> (1,771)
S3962

>  <Name> (1,771)
Dihydroactinidiolide

>  <Synonyms> (1,771)
N/A

>  <Target> (1,771)
Others

>  <Form> (1,771)
free base

>  <CAS> (1,771)
17092-92-1

>  <URL> (1,771)
http://www.selleckchem.com/products/dihydroactinidiolide.html

$$$$
S3968 Histamine.cdx
csChFnd80/03291913072D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,772)
1772

>  <Formula> (1,772)
C5H9N3

>  <MolWeight> (1,772)
111.14506

>  <Cat> (1,772)
S3968

>  <Name> (1,772)
Histamine

>  <Synonyms> (1,772)
N/A

>  <Target> (1,772)
Histamine receptor

>  <Form> (1,772)
free base

>  <CAS> (1,772)
51-45-6

>  <URL> (1,772)
http://www.selleckchem.com/products/histamine.html

$$$$
S3766 Tanshinone IIA sulfonate (sodium).cdx
csChFnd80/03291913072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0606    5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2155    4.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3918    5.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    5.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    5.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3935    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0155    4.5803    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  4  2  1  0  0  0  0
  2  9  1  0  0  0  0
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 10  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  4  2  0  0  0  0
 18  4  2  0  0  0  0
 21  5  1  0  0  0  0
  8  6  1  0  0  0  0
 19  6  2  0  0  0  0
  7  8  1  0  0  0  0
 11  7  1  0  0  0  0
  7 10  2  0  0  0  0
 20  8  2  0  0  0  0
 13 10  1  0  0  0  0
 12 11  2  0  0  0  0
 22 11  1  0  0  0  0
 15 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 13  2  0  0  0  0
 25 15  1  0  0  0  0
 26 15  1  0  0  0  0
 15 23  1  0  0  0  0
 24 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,773)
1773

>  <Formula> (1,773)
C19H17NaO6S

>  <MolWeight> (1,773)
396.38945

>  <Cat> (1,773)
S3766

>  <Name> (1,773)
Tanshinone IIA sulfonate (sodium)

>  <Synonyms> (1,773)
N/A

>  <Target> (1,773)
CYP3A4

>  <Form> (1,773)
sodium salt

>  <CAS> (1,773)
69659-80-9

>  <URL> (1,773)
http://www.selleckchem.com/products/tanshinone-iia-sulfonate-sodium.html

$$$$
S3771 Stachydrine.cdx
csChFnd80/03291913072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.5939    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    2.1586    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2652    1.3430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8410    0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    3.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    0.8539    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1841    3.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576    3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,774)
1774

>  <Formula> (1,774)
C7H13NO2

>  <MolWeight> (1,774)
143.18362

>  <Cat> (1,774)
S3771

>  <Name> (1,774)
Stachydrine

>  <Synonyms> (1,774)
	Proline betaine, L-stachydrine, Methyl hygrate betaine

>  <Target> (1,774)
Others

>  <Form> (1,774)
inner salt

>  <CAS> (1,774)
471-87-4

>  <URL> (1,774)
http://www.selleckchem.com/products/stachydrine.html

$$$$
S3773 Tyrosol.cdx
csChFnd80/03291913072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,775)
1775

>  <Formula> (1,775)
C8H10O2

>  <MolWeight> (1,775)
138.1638

>  <Cat> (1,775)
S3773

>  <Name> (1,775)
Tyrosol

>  <Synonyms> (1,775)
4-Hydroxyphenylethanol, 4-Hydroxyphenethyl alcohol, 2-(4-Hydroxyphenyl)ethanol

>  <Target> (1,775)
Others

>  <Form> (1,775)
free base

>  <CAS> (1,775)
501-94-0

>  <URL> (1,775)
http://www.selleckchem.com/products/tyrosol.html

$$$$
S3775 Ligustrazine hydrochloride.cdx
csChFnd80/03291913072D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6387    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    2.8209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2373    1.3237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,776)
1776

>  <Formula> (1,776)
C8H13ClN2

>  <MolWeight> (1,776)
172.65522

>  <Cat> (1,776)
S3775

>  <Name> (1,776)
Ligustrazine hydrochloride

>  <Synonyms> (1,776)
Tetramethylpyrazine HCl, Tetrapyrazine HCl

>  <Target> (1,776)
Immunology & Inflammation

>  <Form> (1,776)
hydrochloride

>  <CAS> (1,776)
76494-51-4

>  <URL> (1,776)
http://www.selleckchem.com/products/ligustrazine-hydrochloride.html

$$$$
Lappaconitine.cdx
csChFnd80/03291913072D

 46 52  0  0  0  0  0  0  0  0999 V2000
    2.2213    8.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    6.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    6.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6462    6.7580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6462    8.1580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4338    8.8580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7408    5.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1057    6.1966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7131    7.4580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1057    8.7193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7408    9.0309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4338   10.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213   10.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1338    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462    9.5580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8237    9.9212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9026   10.9755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.1313    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2313    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6240    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7030    6.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0669   11.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5057    8.7193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    5.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8584   12.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8684   13.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
  3 14  1  6  0  0  0
  5 15  1  6  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 11  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 15  8  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 11 34  1  1  0  0  0
 17 35  1  1  0  0  0
 32 36  2  0  0  0  0
  8 37  1  1  0  0  0
 17 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  1  0  0  0
 16 41  1  6  0  0  0
 41 42  1  0  0  0  0
 38 39  1  0  0  0  0
 10 43  1  1  0  0  0
  4 44  1  1  0  0  0
 38 45  1  1  0  0  0
 45 46  1  0  0  0  0
M  END
>  <Mol_ID> (1,777)
1777

>  <Formula> (1,777)
C32H44N2O8

>  <MolWeight> (1,777)
584.70036

>  <Cat> (1,777)
S2318

>  <Name> (1,777)
Lappaconitine

>  <Synonyms> (1,777)
N/A

>  <Target> (1,777)
Sodium channel 

>  <Form> (1,777)
free base

>  <CAS> (1,777)
32854-75-4

>  <URL> (1,777)
http://www.selleckchem.com/products/lappaconitine.html

$$$$
S3759 Norcantharidin.cdx
csChFnd80/03291913072D

 12 14  0  0  0  0  0  0  0  0999 V2000
    0.2182    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    1.4028    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5609    1.7635    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5640    3.1635    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.2213    1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.8028    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168    2.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040    4.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,778)
1778

>  <Formula> (1,778)
C8H8O4

>  <MolWeight> (1,778)
168.14672

>  <Cat> (1,778)
S3759

>  <Name> (1,778)
Norcantharidin

>  <Synonyms> (1,778)
Endothall anhydride

>  <Target> (1,778)
c-Met,EGFR

>  <Form> (1,778)
free base

>  <CAS> (1,778)
29745-04-8

>  <URL> (1,778)
http://www.selleckchem.com/products/norcantharidin.html

$$$$
S3914 ¦Á-Hederin.cdx
csChFnd80/03291913072D

 56 62  0  0  0  0  0  0  0  0999 V2000
   13.4188    7.4883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6397    8.1546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.3942    6.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6633    9.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8525    7.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 54  1  6  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
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  9 16  1  0  0  0  0
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 14 18  1  0  0  0  0
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 18 22  1  0  0  0  0
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 26 34  1  0  0  0  0
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 36 38  1  6  0  0  0
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M  END
>  <Mol_ID> (1,779)
1779

>  <Formula> (1,779)
C41H66O12

>  <MolWeight> (1,779)
750.95554

>  <Cat> (1,779)
S3914

>  <Name> (1,779)
¦Á-Hederin

>  <Synonyms> (1,779)
N/A

>  <Target> (1,779)
Others

>  <Form> (1,779)
free base

>  <CAS> (1,779)
27013-91-8

>  <URL> (1,779)
http://www.selleckchem.com/products/alpha-hederin.html

$$$$
S3764 Isoferulic Acid.cdx
csChFnd80/03291913072D

 14 14  0  0  0  0  0  0  0  0999 V2000
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    3.6275    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
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M  END
>  <Mol_ID> (1,780)
1780

>  <Formula> (1,780)
C10H10O4

>  <MolWeight> (1,780)
194.184

>  <Cat> (1,780)
S3764

>  <Name> (1,780)
Isoferulic Acid

>  <Synonyms> (1,780)
Hesperetic acid, Hesperetate, Isoferulate

>  <Target> (1,780)
Others

>  <Form> (1,780)
free base

>  <CAS> (1,780)
537-73-5

>  <URL> (1,780)
http://www.selleckchem.com/products/isoferulic-acid.html

$$$$
S3777 Gentiopicroside.cdx
csChFnd80/03291913072D

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 19 21  1  0  0  0  0
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 22 25  1  0  0  0  0
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M  END
>  <Mol_ID> (1,781)
1781

>  <Formula> (1,781)
C16H20O9

>  <MolWeight> (1,781)
356.3246

>  <Cat> (1,781)
S3777

>  <Name> (1,781)
Gentiopicroside

>  <Synonyms> (1,781)
Gentiopicrin

>  <Target> (1,781)
CYP2A6,CYP2E1

>  <Form> (1,781)
free base

>  <CAS> (1,781)
20831-76-9

>  <URL> (1,781)
http://www.selleckchem.com/products/gentiopicroside.html

$$$$
S3782 Neomangiferin.cdx
csChFnd80/03291913072D

 41 45  0  0  0  0  0  0  0  0999 V2000
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    6.0442    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,782)
1782

>  <Formula> (1,782)
C25H28O16

>  <MolWeight> (1,782)
584.48022

>  <Cat> (1,782)
S3782

>  <Name> (1,782)
Neomangiferin

>  <Synonyms> (1,782)
Mangiferin 7-glucoside

>  <Target> (1,782)
Others

>  <Form> (1,782)
free base

>  <CAS> (1,782)
64809-67-2

>  <URL> (1,782)
http://www.selleckchem.com/products/neomangiferin.html

$$$$
S3783 Echinacoside.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,783)
1783

>  <Formula> (1,783)
C35H46O20

>  <MolWeight> (1,783)
786.72774

>  <Cat> (1,783)
S3783

>  <Name> (1,783)
Echinacoside

>  <Synonyms> (1,783)
N/A

>  <Target> (1,783)
Others

>  <Form> (1,783)
free base

>  <CAS> (1,783)
82854-37-3

>  <URL> (1,783)
http://www.selleckchem.com/products/echinacoside.html

$$$$
S3784 Obacunone.cdx
csChFnd80/03291913072D

 35 40  0  0  0  0  0  0  0  0999 V2000
    8.1413    4.1628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    3.4726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.7113    4.1870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.5716    4.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,784)
1784

>  <Formula> (1,784)
C26H30O7

>  <MolWeight> (1,784)
454.5122

>  <Cat> (1,784)
S3784

>  <Name> (1,784)
Obacunone

>  <Synonyms> (1,784)
N/A

>  <Target> (1,784)
Nrf2,Aromatase

>  <Form> (1,784)
free base

>  <CAS> (1,784)
751-03-1

>  <URL> (1,784)
http://www.selleckchem.com/products/obacunone.html

$$$$
S3786 Glabridin.cdx
csChFnd80/03291913072D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.8248    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8248    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6150    0.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,785)
1785

>  <Formula> (1,785)
C20H20O4

>  <MolWeight> (1,785)
324.3704

>  <Cat> (1,785)
S3786

>  <Name> (1,785)
Glabridin

>  <Synonyms> (1,785)
Q-100692, KB-289522, LS-176045

>  <Target> (1,785)
PPAR¦Ã,¦Á1¦Â2¦Ã2,¦Á1¦Â3¦Ã2,¦Á1¦Â2,¦Á1¦Â1¦Ã2

>  <Form> (1,785)
free base

>  <CAS> (1,785)
59870-68-7

>  <URL> (1,785)
http://www.selleckchem.com/products/glabridin.html

$$$$
S3787 Picroside I.cdx
csChFnd80/03291913072D

 38 42  0  0  0  0  0  0  0  0999 V2000
   15.8873    5.8563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7069    6.9896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,786)
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>  <Formula> (1,786)
C24H28O11

>  <MolWeight> (1,786)
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>  <Cat> (1,786)
S3787

>  <Name> (1,786)
Picroside I

>  <Synonyms> (1,786)
6'-Cinnamoylcatalpol

>  <Target> (1,786)
Antifection

>  <Form> (1,786)
free base

>  <CAS> (1,786)
27409-30-9

>  <URL> (1,786)
http://www.selleckchem.com/products/picroside-i.html

$$$$
S3780 Secoisolariciresinol diglucoside.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,787)
1787

>  <Formula> (1,787)
C32H46O16

>  <MolWeight> (1,787)
686.69804

>  <Cat> (1,787)
S3780

>  <Name> (1,787)
Secoisolariciresinol diglucoside

>  <Synonyms> (1,787)
N/A

>  <Target> (1,787)
Others

>  <Form> (1,787)
free base

>  <CAS> (1,787)
148244-82-0

>  <URL> (1,787)
http://www.selleckchem.com/products/secoisolariciresinol-diglucoside.html

$$$$
S3911 Veratramine.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,788)
1788

>  <Formula> (1,788)
C27H39NO2

>  <MolWeight> (1,788)
409.60406

>  <Cat> (1,788)
S3911

>  <Name> (1,788)
Veratramine

>  <Synonyms> (1,788)
NSC 17821, NSC 23880

>  <Target> (1,788)
Sodium Channel

>  <Form> (1,788)
free base

>  <CAS> (1,788)
60-70-8

>  <URL> (1,788)
http://www.selleckchem.com/products/veratramine.html

$$$$
S3912 Cephalotaxine.cdx
csChFnd80/03291913072D

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    2.1616    6.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235    4.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379    6.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850    3.2008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754    3.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0362    5.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2461    3.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  1  0  0  0
  6  8  1  0  0  0  0
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  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
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 22 23  1  0  0  0  0
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  1 24  1  0  0  0  0
 24 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,789)
1789

>  <Formula> (1,789)
C18H21NO4

>  <MolWeight> (1,789)
315.36364

>  <Cat> (1,789)
S3912

>  <Name> (1,789)
Cephalotaxine

>  <Synonyms> (1,789)
N/A

>  <Target> (1,789)
Others

>  <Form> (1,789)
free base

>  <CAS> (1,789)
24316-19-6

>  <URL> (1,789)
http://www.selleckchem.com/products/cephalotaxine.html

$$$$
S3918 4',7-Dimethoxy-5-Hydroxyflavone.cdx
csChFnd80/03291913072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,790)
1790

>  <Formula> (1,790)
C17H14O5

>  <MolWeight> (1,790)
298.29006

>  <Cat> (1,790)
S3918

>  <Name> (1,790)
4',7-Dimethoxy-5-Hydroxyflavone

>  <Synonyms> (1,790)
apigenin dimethylether; apigenin 7,4'-dimethyl ether; genkwanin 4'-methyl ether

>  <Target> (1,790)
Others

>  <Form> (1,790)
free base

>  <CAS> (1,790)
5128-44-9

>  <URL> (1,790)
http://www.selleckchem.com/products/4-7-dimethoxy-5-hydroxyflavone.html

$$$$
S3929 Liquiritigenin.cdx
csChFnd80/03291913072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
  1 12  1  1  0  0  0
  8 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,791)
1791

>  <Formula> (1,791)
C15H12O4

>  <MolWeight> (1,791)
256.25338

>  <Cat> (1,791)
S3929

>  <Name> (1,791)
Liquiritigenin

>  <Synonyms> (1,791)
4',7-Dihydroxyflavanone

>  <Target> (1,791)
ER¦Â,VEGF

>  <Form> (1,791)
free base

>  <CAS> (1,791)
578-86-9

>  <URL> (1,791)
http://www.selleckchem.com/products/liquiritigenin.html

$$$$
S3930 Liquiritin.cdx
csChFnd80/03291913072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6280    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    3.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    4.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481    3.5211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2071    3.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    4.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4666    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    6.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6780    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792    5.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5271    5.6121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3106    7.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5172    4.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  6  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
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 14 16  1  0  0  0  0
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 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
 23 27  1  1  0  0  0
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 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,792)
1792

>  <Formula> (1,792)
C21H22O9

>  <MolWeight> (1,792)
418.39398

>  <Cat> (1,792)
S3930

>  <Name> (1,792)
Liquiritin

>  <Synonyms> (1,792)
Liquiritoside, Liquiritigenin-4'-O-glucoside

>  <Target> (1,792)
Others

>  <Form> (1,792)
free base

>  <CAS> (1,792)
551-15-5

>  <URL> (1,792)
http://www.selleckchem.com/products/liquiritin.html

$$$$
S3932 Astilbin.cdx
csChFnd80/03291913072D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0942    6.3287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0942    4.9251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3308    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    7.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    4.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    8.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  6  1  6  0  0  0
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  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
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 13 19  1  0  0  0  0
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 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  1  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 21  1  0  0  0  0
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 23 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 14 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,793)
1793

>  <Formula> (1,793)
C21H22O11

>  <MolWeight> (1,793)
450.39278

>  <Cat> (1,793)
S3932

>  <Name> (1,793)
Astilbin

>  <Synonyms> (1,793)
Isoastilbin, Neoastilbin, Neoisoastilbin, Taxifolin 3-O-rhamnoside, Taxifolin 3-rhamnoside

>  <Target> (1,793)
Immunology & Inflammation related

>  <Form> (1,793)
free base

>  <CAS> (1,793)
29838-67-3

>  <URL> (1,793)
http://www.selleckchem.com/products/astilbin.html

$$$$
S3933 10-deacetyl-paclitaxel,10-DAT.cdx
csChFnd80/03291913072D

 61 67  0  0  0  0  0  0  0  0999 V2000
   16.6230    5.4612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7876    6.5983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0308    5.6314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8706    4.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8806    4.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4572    6.0801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3291    7.8902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3480    4.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5879    6.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7545    3.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1807    6.7916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3643    4.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7291    8.0447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8030    9.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9402    9.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1393    3.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2517    1.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8926    8.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7807    6.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1366    5.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0572    4.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2862    9.3522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4030    9.7079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7778   10.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1807    9.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8828    8.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7898    7.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0692    8.0061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0339    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8968    4.9894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1015   11.0693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7807    9.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6844    8.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8348    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2483    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0692   10.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4699    8.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8194    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2483    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2557    8.0061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4699   10.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0339    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412    8.6946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2557    6.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412   10.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    8.0061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267   10.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2557   10.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278    8.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267   12.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2557   12.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    8.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278   10.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412   12.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    8.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    6.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    5.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3700    5.2523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3923    5.3297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 60  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 61  1  6  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  1  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  1  0  0  0
 12 21  1  0  0  0  0
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 14 23  1  0  0  0  0
 14 24  2  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  2  0  0  0  0
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 23 25  1  0  0  0  0
 25 32  2  0  0  0  0
 28 33  1  6  0  0  0
 28 32  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  2  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  2  0  0  0  0
 35 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  2  0  0  0  0
 38 42  1  0  0  0  0
 39 42  2  0  0  0  0
 40 43  1  0  0  0  0
 40 44  1  6  0  0  0
 43 45  1  0  0  0  0
 43 46  1  1  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
 46 49  1  0  0  0  0
 47 50  1  0  0  0  0
 48 51  2  0  0  0  0
 49 52  1  0  0  0  0
 49 53  2  0  0  0  0
 50 54  2  0  0  0  0
 51 54  1  0  0  0  0
 52 55  2  0  0  0  0
 52 56  1  0  0  0  0
 55 57  1  0  0  0  0
 56 58  2  0  0  0  0
 57 59  2  0  0  0  0
 58 59  1  0  0  0  0
M  END
>  <Mol_ID> (1,794)
1794

>  <Formula> (1,794)
C45H49NO13

>  <MolWeight> (1,794)
811.86946

>  <Cat> (1,794)
S3933

>  <Name> (1,794)
10-deacetyl-paclitaxel

>  <Synonyms> (1,794)
10-DAT, Deacetyl Paclitaxel

>  <Target> (1,794)
Others

>  <Form> (1,794)
free base

>  <CAS> (1,794)
78432-77-6

>  <URL> (1,794)
http://www.selleckchem.com/products/10-deacetyl-paclitaxel.html

$$$$
S3754 4-Hydroxybenzoic acid.cdx
csChFnd80/03291913072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2303    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    5.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    3.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468    6.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219    6.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,795)
1795

>  <Formula> (1,795)
C7H6O3

>  <MolWeight> (1,795)
138.12074

>  <Cat> (1,795)
S3754

>  <Name> (1,795)
4-Hydroxybenzoic acid

>  <Synonyms> (1,795)
p-hydroxybenzoic acid, PHBA, para-Hydroxybenzoic acid, 4-hydroxybenzoate

>  <Target> (1,795)
Others

>  <Form> (1,795)
free base

>  <CAS> (1,795)
99-96-7

>  <URL> (1,795)
http://www.selleckchem.com/products/4-hydroxybenzoic-acid.html

$$$$
S3755 Betaine.cdx
csChFnd80/03291913072D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,796)
1796

>  <Formula> (1,796)
C5H11NO2

>  <MolWeight> (1,796)
117.14634

>  <Cat> (1,796)
S3755

>  <Name> (1,796)
Betaine

>  <Synonyms> (1,796)
trimethylglycine, glycine betaine, lycine, oxyneurine

>  <Target> (1,796)
Others

>  <Form> (1,796)
inner salt

>  <CAS> (1,796)
107-43-7

>  <URL> (1,796)
http://www.selleckchem.com/products/betaine.html

$$$$
S3757 2'-Deoxyinosine.cdx
csChFnd80/03291913072D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.7417    5.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    5.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650    3.8724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5849    6.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    7.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    4.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    2.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4872    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670    7.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    7.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623    1.6064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4829    2.0314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0163    7.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    9.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178    0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  1  0  0  0
 12 13  1  0  0  0  0
 13 17  1  6  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,797)
1797

>  <Formula> (1,797)
C10H12N4O4

>  <MolWeight> (1,797)
252.22668

>  <Cat> (1,797)
S3757

>  <Name> (1,797)
2'-Deoxyinosine

>  <Synonyms> (1,797)
Guanine deoxyriboside, Deoxyinosine

>  <Target> (1,797)
Others

>  <Form> (1,797)
free base

>  <CAS> (1,797)
890-38-0

>  <URL> (1,797)
http://www.selleckchem.com/products/2-deoxyinosine.html

$$$$
S3837 Echinocystic acid.cdx
csChFnd80/03291913072D

 37 41  0  0  0  0  0  0  0  0999 V2000
    9.7780    5.5715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5296    6.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7780    4.1614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9728    6.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9728    4.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299    5.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5296    7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099    3.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9925    7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1492    3.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0648    5.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    4.1811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1059    6.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7780    8.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059    3.5053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2956    2.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650    5.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3706    9.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0830    9.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650    4.1811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1059    2.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    3.4858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9306    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    2.0755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4826    4.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    4.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.0755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099    4.6805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9846    2.8395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    0.6459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7680    2.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0998    4.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  1  0  0  0
  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (1,798)
1798

>  <Formula> (1,798)
C30H48O4

>  <MolWeight> (1,798)
472.69972

>  <Cat> (1,798)
S3837

>  <Name> (1,798)
Echinocystic acid

>  <Synonyms> (1,798)
N/A

>  <Target> (1,798)
Immunology & Inflammation

>  <Form> (1,798)
free base

>  <CAS> (1,798)
510-30-5

>  <URL> (1,798)
http://www.selleckchem.com/products/echinocystic-acid.html

$$$$
S3844 Rosavin.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,799)
1799

>  <Formula> (1,799)
C20H28O10

>  <MolWeight> (1,799)
428.43032

>  <Cat> (1,799)
S3844

>  <Name> (1,799)
Rosavin

>  <Synonyms> (1,799)
N/A

>  <Target> (1,799)
Others

>  <Form> (1,799)
free base

>  <CAS> (1,799)
84954-92-7

>  <URL> (1,799)
http://www.selleckchem.com/products/rosavin.html

$$$$
S3846 Eupatilin.cdx
csChFnd80/03291913072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4324    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,800)
1800

>  <Formula> (1,800)
C18H16O7

>  <MolWeight> (1,800)
344.31544

>  <Cat> (1,800)
S3846

>  <Name> (1,800)
Eupatilin

>  <Synonyms> (1,800)
NSC 122413

>  <Target> (1,800)
Others

>  <Form> (1,800)
free base

>  <CAS> (1,800)
22368-21-4

>  <URL> (1,800)
http://www.selleckchem.com/products/eupatilin.html

$$$$
S3848 Hydroxytyrosol Acetate.cdx
csChFnd80/03291913072D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,801)
1801

>  <Formula> (1,801)
C10H12O4

>  <MolWeight> (1,801)
196.19988

>  <Cat> (1,801)
S3848

>  <Name> (1,801)
Hydroxytyrosol Acetate

>  <Synonyms> (1,801)
HTy-Ac

>  <Target> (1,801)
Others

>  <Form> (1,801)
free base

>  <CAS> (1,801)
69039-02-7

>  <URL> (1,801)
http://www.selleckchem.com/products/hydroxytyrosol-acetate.html

$$$$
S4766 Gibberellic acid.cdx
csChFnd80/03291913072D

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M  CFW  22 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,802)
1802

>  <Formula> (1,802)
C19H22O6

>  <MolWeight> (1,802)
346.37438

>  <Cat> (1,802)
S4766

>  <Name> (1,802)
Gibberellic acid

>  <Synonyms> (1,802)
Gibberellin, Gibberellin A3, GA3

>  <Target> (1,802)
Others

>  <Form> (1,802)
free base

>  <CAS> (1,802)
28281

>  <URL> (1,802)
http://www.selleckchem.com/products/gibberellic-acid.html

$$$$
S3948 Spermine.cdx
csChFnd80/03291913072D

 14 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,803)
1803

>  <Formula> (1,803)
C10H26N4

>  <MolWeight> (1,803)
202.34024

>  <Cat> (1,803)
S3948

>  <Name> (1,803)
Spermine

>  <Synonyms> (1,803)
4,9-Diaza-1,12-dodecanediamine

>  <Target> (1,803)
Others

>  <Form> (1,803)
free base

>  <CAS> (1,803)
71-44-3

>  <URL> (1,803)
http://www.selleckchem.com/products/spermine.html

$$$$
S3947 Hydroumbellic acid.cdx
csChFnd80/03291913072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,804)
1804

>  <Formula> (1,804)
C9H10O4

>  <MolWeight> (1,804)
182.1733

>  <Cat> (1,804)
S3947

>  <Name> (1,804)
Hydroumbellic acid

>  <Synonyms> (1,804)
2,4-Dihydroxyhydrocinnamic acid

>  <Target> (1,804)
Others

>  <Form> (1,804)
free base

>  <CAS> (1,804)
5631-68-5

>  <URL> (1,804)
http://www.selleckchem.com/products/hydroumbellic-acid.html

$$$$
S3946 Mesterolone.cdx
csChFnd80/03291913072D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.1036    2.8704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8893    3.5644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3220    3.5644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1036    1.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709    2.8704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8893    4.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220    4.9484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7549    3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893    0.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709    1.4864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4565    3.5644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6709    4.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1036    5.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5365    5.6423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3220    6.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7549    4.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565    0.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382    2.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565    4.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5365    7.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382    1.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1036    4.3176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893    2.2830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220    2.3696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 24  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  1  0  0  0
  7 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 10 26  1  6  0  0  0
 11 18  1  0  0  0  0
 11 19  1  6  0  0  0
 14 20  1  1  0  0  0
 14 16  1  0  0  0  0
 17 21  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,805)
1805

>  <Formula> (1,805)
C20H32O2

>  <MolWeight> (1,805)
304.46688

>  <Cat> (1,805)
S3946

>  <Name> (1,805)
Mesterolone

>  <Synonyms> (1,805)
Androviron, Mesteranum, Proviron

>  <Target> (1,805)
Androgen receptor

>  <Form> (1,805)
free base

>  <CAS> (1,805)
1424-00-6

>  <URL> (1,805)
http://www.selleckchem.com/products/mesterolone.html

$$$$
S3945 L-Cycloserine.cdx
csChFnd80/03291913072D

  7  7  0  0  0  0  0  0  0  0999 V2000
    0.8345    2.1470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2345    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157    0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    0.8345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    3.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,806)
1806

>  <Formula> (1,806)
C3H6N2O2

>  <MolWeight> (1,806)
102.09194

>  <Cat> (1,806)
S3945

>  <Name> (1,806)
L-Cycloserine

>  <Synonyms> (1,806)
Levcycloserine, Levcicloserina, Levcycloserinum, (-)-Cycloserine, (S)-Cycloserine

>  <Target> (1,806)
3-ketodihydrosphingosine synthetase

>  <Form> (1,806)
free base

>  <CAS> (1,806)
339-72-0

>  <URL> (1,806)
http://www.selleckchem.com/products/l-cycloserine.html

$$$$
S3979 Zinc Undecylenate.cdx
csChFnd80/03291913072D

 27 24  0  0  0  0  0  0  0  0999 V2000
   14.4179    1.7498    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
   13.3505    3.0039    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1744    3.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9389    3.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1744    5.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7272    3.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    3.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2805    3.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570    3.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573    3.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    3.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    3.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    3.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3400    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1638    0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9284    0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1638    2.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7166    0.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4698    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699    0.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    0.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    0.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352    0.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    0.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,807)
1807

>  <Formula> (1,807)
C22H38O4Zn

>  <MolWeight> (1,807)
431.92472

>  <Cat> (1,807)
S3979

>  <Name> (1,807)
Zinc Undecylenate

>  <Synonyms> (1,807)
Zinc diundec-10-enoate, Zinc 10-undecenoate

>  <Target> (1,807)
Antifection

>  <Form> (1,807)
zinc salt

>  <CAS> (1,807)
557-08-4

>  <URL> (1,807)
http://www.selleckchem.com/products/zinc-undecylenate.html

$$$$
S3811 Ginsenoside Re.cdx
csChFnd80/03291913072D

 72 78  0  0  0  0  0  0  0  0999 V2000
    6.0656    3.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6408    3.4994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6415    2.0994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8543    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4280    4.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    1.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756    8.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    7.7006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0642    6.3006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2770    5.6013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4891    6.3019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4884    7.7019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7004    8.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9132    7.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7019    5.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    4.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   13.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114   12.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   10.9181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   10.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   10.9194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497   10.2200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0618   10.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611   12.3206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2732   13.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6049   12.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4272   13.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6037   14.8546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2724   14.4213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0597   15.1206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8476   14.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   13.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6362   12.3194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2948   16.7403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7226   18.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3322   18.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7599   19.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695   19.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973   20.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6718   16.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0868   14.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5678   15.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9448   16.1469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8408   15.0742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3598   13.7619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9829   13.5223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5019   12.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3979   11.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2559   12.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2178   15.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4257   17.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5513   18.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355   13.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3253    9.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589   16.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181   15.8137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9946   17.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4200   11.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   11.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34 40  1  0  0  0  0
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 28 22  1  6  0  0  0
 13 22  1  0  0  0  0
 14 11  1  1  0  0  0
  2 11  1  0  0  0  0
 35 64  1  1  0  0  0
 40 65  1  1  0  0  0
 31 66  1  6  0  0  0
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 30 69  1  1  0  0  0
 34 70  1  6  0  0  0
 13 71  1  1  0  0  0
  2 72  1  1  0  0  0
M  END
>  <Mol_ID> (1,808)
1808

>  <Formula> (1,808)
C48H82O18

>  <MolWeight> (1,808)
947.15388

>  <Cat> (1,808)
S3811

>  <Name> (1,808)
Ginsenoside Re

>  <Synonyms> (1,808)
 Panaxoside Re, Sanchinoside Re, Chikusetsusaponin Ivc

>  <Target> (1,808)
Others

>  <Form> (1,808)
free base

>  <CAS> (1,808)
52286-59-6

>  <URL> (1,808)
http://www.selleckchem.com/products/ginsenoside-re.html

$$$$
S3812 Monocrotaline.cdx
csChFnd80/03291913072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.8705    1.8541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5374    2.2873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.4543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    2.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290    3.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374    0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122    3.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040    4.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248    4.6873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
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 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
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 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  1  0  0  0
 16 21  1  6  0  0  0
 16 18  1  0  0  0  0
 18 22  1  6  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (1,809)
1809

>  <Formula> (1,809)
C16H23NO6

>  <MolWeight> (1,809)
325.35692

>  <Cat> (1,809)
S3812

>  <Name> (1,809)
Monocrotaline

>  <Synonyms> (1,809)
Crotaline

>  <Target> (1,809)
Others

>  <Form> (1,809)
free base

>  <CAS> (1,809)
315-22-0

>  <URL> (1,809)
http://www.selleckchem.com/products/monocrotaline.html

$$$$
S3885 Pyrogallol.cdx
csChFnd80/03291913072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4213    1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,810)
1810

>  <Formula> (1,810)
C6H6O3

>  <MolWeight> (1,810)
126.11004

>  <Cat> (1,810)
S3885

>  <Name> (1,810)
Pyrogallol

>  <Synonyms> (1,810)
1,2,3-trihydroxybenzene

>  <Target> (1,810)
ROS

>  <Form> (1,810)
free base

>  <CAS> (1,810)
87-66-1

>  <URL> (1,810)
http://www.selleckchem.com/products/pyrogallol.html

$$$$
S3886 Quinic acid.cdx
csChFnd80/03291913072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6494    3.4914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1374    4.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264    3.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178    5.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450    5.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2271    3.5126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4175    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146    4.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  1  6  0  0  0
  9 10  1  0  0  0  0
 10 13  1  6  0  0  0
M  END
>  <Mol_ID> (1,811)
1811

>  <Formula> (1,811)
C7H12O6

>  <MolWeight> (1,811)
192.16658

>  <Cat> (1,811)
S3886

>  <Name> (1,811)
Quinic acid

>  <Synonyms> (1,811)
Chinic acid, Kinic acid

>  <Target> (1,811)
Others

>  <Form> (1,811)
free base

>  <CAS> (1,811)
77-95-2

>  <URL> (1,811)
http://www.selleckchem.com/products/quinic-acid.html

$$$$
S3887 L-Rhamnose monohydrate.cdx
csChFnd80/03291913072D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1437    3.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  1  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,812)
1812

>  <Formula> (1,812)
C6H14O6

>  <MolWeight> (1,812)
182.17176

>  <Cat> (1,812)
S3887

>  <Name> (1,812)
L-Rhamnose monohydrate

>  <Synonyms> (1,812)
6-deoxy-L-mannose monohydrate

>  <Target> (1,812)
Others

>  <Form> (1,812)
hydrate

>  <CAS> (1,812)
6155-35-7

>  <URL> (1,812)
http://www.selleckchem.com/products/l-rhamnose-monohydrate.html

$$$$
S3888 3,4`,5-Trimethoxy-trans-stilbene.cdx
csChFnd80/03291913072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    4.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    4.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    2.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    4.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    4.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    4.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    0.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    4.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    4.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7074    7.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9027    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9195    6.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    7.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3323    6.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,813)
1813

>  <Formula> (1,813)
C17H18O3

>  <MolWeight> (1,813)
270.32302

>  <Cat> (1,813)
S3888

>  <Name> (1,813)
3,4',5-Trimethoxy-trans-stilbene

>  <Synonyms> (1,813)
MR-3

>  <Target> (1,813)
Others

>  <Form> (1,813)
free base

>  <CAS> (1,813)
22255-22-7

>  <URL> (1,813)
http://www.selleckchem.com/products/3-4-5-trimethoxy-trans-stilbene.html

$$$$
S3889 Arteether.cdx
csChFnd80/03291913072D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.1853    6.2825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9815    5.6102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3939    5.6102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1853    7.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5128    7.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694    6.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    4.1899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6024    6.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    8.3752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0896    8.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902    7.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    3.4751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2415    7.4536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6024    3.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    7.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  9  1  0  0  0  0
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  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  6  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  1  0  0  0
  8 13  1  0  0  0  0
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M  END
>  <Mol_ID> (1,814)
1814

>  <Formula> (1,814)
C17H28O5

>  <MolWeight> (1,814)
312.40122

>  <Cat> (1,814)
S3889

>  <Name> (1,814)
Arteether

>  <Synonyms> (1,814)
N/A

>  <Target> (1,814)
Others

>  <Form> (1,814)
free base

>  <CAS> (1,814)
75887-54-6

>  <URL> (1,814)
http://www.selleckchem.com/products/arteether.html

$$$$
S3890 Leonurine.cdx
csChFnd80/03291913072D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4243    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6421    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596    4.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6421    4.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8593    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596    2.8180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    6.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3471    4.9180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7720    4.9179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1347    4.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9223    4.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
 13  1  1  0  0  0  0
  2  8  2  0  0  0  0
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  2  7  1  0  0  0  0
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 15  3  1  0  0  0  0
  8  4  1  0  0  0  0
 14  4  1  0  0  0  0
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  9  5  2  0  0  0  0
 12  5  1  0  0  0  0
 10  6  2  0  0  0  0
 16  6  1  0  0  0  0
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 22 18  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,815)
1815

>  <Formula> (1,815)
C14H21N3O5

>  <MolWeight> (1,815)
311.33364

>  <Cat> (1,815)
S3890

>  <Name> (1,815)
Leonurine

>  <Synonyms> (1,815)
N/A

>  <Target> (1,815)
Others

>  <Form> (1,815)
free base

>  <CAS> (1,815)
24697-74-3

>  <URL> (1,815)
http://www.selleckchem.com/products/leonurine.html

$$$$
S3892 Isopsoralen.cdx
csChFnd80/03291913072D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.6531    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    1.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0986    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0884    1.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5616    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
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M  END
>  <Mol_ID> (1,816)
1816

>  <Formula> (1,816)
C11H6O3

>  <MolWeight> (1,816)
186.16354

>  <Cat> (1,816)
S3892

>  <Name> (1,816)
Isopsoralen

>  <Synonyms> (1,816)
angelicin

>  <Target> (1,816)
Immunology & Inflammation related

>  <Form> (1,816)
free base

>  <CAS> (1,816)
523-50-2

>  <URL> (1,816)
http://www.selleckchem.com/products/isopsoralen.html

$$$$
S3873 Methyl 4-hydroxycinnamate.cdx
csChFnd80/03291913072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6332    2.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460    2.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    2.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851    2.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    4.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6976    2.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,817)
1817

>  <Formula> (1,817)
C10H10O3

>  <MolWeight> (1,817)
178.1846

>  <Cat> (1,817)
S3873

>  <Name> (1,817)
Methyl 4-hydroxycinnamate

>  <Synonyms> (1,817)
OMpCA

>  <Target> (1,817)
Others

>  <Form> (1,817)
free base

>  <CAS> (1,817)
19367-38-5

>  <URL> (1,817)
http://www.selleckchem.com/products/methyl-4-hydroxycinnamate.html

$$$$
S3874 Curcumenol.cdx
csChFnd80/03291913072D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.7647    2.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7647    4.3230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4640    4.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    2.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963    2.5261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6968    5.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    4.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    3.6623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3070    2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5412    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311    4.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7647    5.5655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  1  0  0  0
  8  3  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
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  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,818)
1818

>  <Formula> (1,818)
C15H22O2

>  <MolWeight> (1,818)
234.33398

>  <Cat> (1,818)
S3874

>  <Name> (1,818)
Curcumenol

>  <Synonyms> (1,818)
N/A

>  <Target> (1,818)
NF-¦ÊB

>  <Form> (1,818)
free base

>  <CAS> (1,818)
19431-84-6

>  <URL> (1,818)
http://www.selleckchem.com/products/curcumenol.html

$$$$
S3875 Alpinetin.cdx
csChFnd80/03291913072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6848    2.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014    2.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    2.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    4.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    4.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1205    2.7652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    6.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    6.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3329    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    6.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3218    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7686    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
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 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
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 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,819)
1819

>  <Formula> (1,819)
C16H14O4

>  <MolWeight> (1,819)
270.27996

>  <Cat> (1,819)
S3875

>  <Name> (1,819)
Alpinetin

>  <Synonyms> (1,819)
N/A

>  <Target> (1,819)
Others

>  <Form> (1,819)
free base

>  <CAS> (1,819)
36052-37-6

>  <URL> (1,819)
http://www.selleckchem.com/products/alpinetin.html

$$$$
S3877 Lysionotin.cdx
csChFnd80/03291913072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    4.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2118    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4862    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4852    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6976    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9100    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9109    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6364    0.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    4.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1225    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  2  0  0  0  0
  9  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 14  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
 10  7  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 14 15  2  0  0  0  0
 19 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,820)
1820

>  <Formula> (1,820)
C18H16O7

>  <MolWeight> (1,820)
344.31544

>  <Cat> (1,820)
S3877

>  <Name> (1,820)
Lysionotin

>  <Synonyms> (1,820)
N/A

>  <Target> (1,820)
Immunology & Inflammation related

>  <Form> (1,820)
free base

>  <CAS> (1,820)
152743-19-6

>  <URL> (1,820)
http://www.selleckchem.com/products/lysionotin.html

$$$$
S3878 Bavachinin.cdx
csChFnd80/03291913072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2761    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    4.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4953    2.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    4.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    2.7984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8531    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    4.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    6.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    4.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    6.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5556    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,821)
1821

>  <Formula> (1,821)
C21H22O4

>  <MolWeight> (1,821)
338.39698

>  <Cat> (1,821)
S3878

>  <Name> (1,821)
Bavachinin

>  <Synonyms> (1,821)
7-O-Methylbavachin

>  <Target> (1,821)
PPAR

>  <Form> (1,821)
free base

>  <CAS> (1,821)
19879-30-2

>  <URL> (1,821)
http://www.selleckchem.com/products/bavachinin.html

$$$$
S3881 Scopoletin.cdx
csChFnd80/03291913072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8567    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    2.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    0.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2810    0.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    0.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4938    0.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,822)
1822

>  <Formula> (1,822)
C10H8O4

>  <MolWeight> (1,822)
192.16812

>  <Cat> (1,822)
S3881

>  <Name> (1,822)
Scopoletin

>  <Synonyms> (1,822)
Esculetin 6-methyl ether, Gelseminic acid, 6-Methylesculetin, Chrysatropic acid

>  <Target> (1,822)
Immunology & Inflammation related

>  <Form> (1,822)
free base

>  <CAS> (1,822)
92-61-5

>  <URL> (1,822)
http://www.selleckchem.com/products/scopoletin.html

$$$$
S3883 Protopine.cdx
csChFnd80/03291913072D

 26 30  0  0  0  0  0  0  0  0999 V2000
    4.5804    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211    3.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247    1.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    3.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7969    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945    5.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  1  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 13 25  2  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,823)
1823

>  <Formula> (1,823)
C20H19NO5

>  <MolWeight> (1,823)
353.36856

>  <Cat> (1,823)
S3883

>  <Name> (1,823)
Protopine

>  <Synonyms> (1,823)
Corydinine, Fumarine, Biflorine, Macleyine

>  <Target> (1,823)
Calcium channel/Histamine Receptor

>  <Form> (1,823)
free base

>  <CAS> (1,823)
130-86-9

>  <URL> (1,823)
http://www.selleckchem.com/products/protopine.html

$$$$
S3884 Jatrorrhizine.cdx
csChFnd80/03291913072D

 25 28  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,824)
1824

>  <Formula> (1,824)
C20H20NO4+

>  <MolWeight> (1,824)
338.3771

>  <Cat> (1,824)
S3884

>  <Name> (1,824)
Jatrorrhizine

>  <Synonyms> (1,824)
neprotin, Yatrorizine

>  <Target> (1,824)
AChE

>  <Form> (1,824)
free base

>  <CAS> (1,824)
3621-38-3

>  <URL> (1,824)
http://www.selleckchem.com/products/jatrorrhizine.html

$$$$
S3802 Trigonelline Hydrochloride.cdx
csChFnd80/03291913072D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4322    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    3.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    3.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    1.1689    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,825)
1825

>  <Formula> (1,825)
C7H8ClNO2

>  <MolWeight> (1,825)
173.59692

>  <Cat> (1,825)
S3802

>  <Name> (1,825)
Trigonelline Hydrochloride

>  <Synonyms> (1,825)
Nicotinic acid N-methylbetaine Hydrochloride, Coffearine Hydrochloride, Coffearine Hydrochloride

>  <Target> (1,825)
Others

>  <Form> (1,825)
chloride

>  <CAS> (1,825)
6138-41-6

>  <URL> (1,825)
http://www.selleckchem.com/products/trigonelline-hydrochloride.html

$$$$
S3803 Angelic acid.cdx
csChFnd80/03291913072D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,826)
1826

>  <Formula> (1,826)
C5H8O2

>  <MolWeight> (1,826)
100.11582

>  <Cat> (1,826)
S3803

>  <Synonyms> (1,826)
(Z)-2-Methylbut-2-enoic acid

>  <Target> (1,826)
Others

>  <Form> (1,826)
free base

>  <CAS> (1,826)
565-63-9

>  <URL> (1,826)
http://www.selleckchem.com/products/angelic-acid.html

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/03291913072D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8632    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 22  1  0  0  0  0
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M  END
>  <Mol_ID> (1,827)
1827

>  <Formula> (1,827)
C24H26O6

>  <MolWeight> (1,827)
410.45964

>  <Cat> (1,827)
S3804

>  <Name> (1,827)
Alpha-Mangostin

>  <Synonyms> (1,827)
N/A

>  <Target> (1,827)
Others

>  <Form> (1,827)
free base

>  <CAS> (1,827)
1551491

>  <URL> (1,827)
http://www.selleckchem.com/products/alpha-mangostin.html

$$$$
S3807 Dehydroandrographolide.cdx
csChFnd80/03291913072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6568    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.3568    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  6  0  0  0
  5 13  1  0  0  0  0
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  8 15  1  1  0  0  0
  8 14  1  0  0  0  0
 11 13  1  0  0  0  0
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  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,828)
1828

>  <Formula> (1,828)
C20H28O4

>  <MolWeight> (1,828)
332.43392

>  <Cat> (1,828)
S3807

>  <Name> (1,828)
Dehydroandrographolide

>  <Synonyms> (1,828)
N/A

>  <Target> (1,828)
Others

>  <Form> (1,828)
free base

>  <CAS> (1,828)
134418-28-3

>  <URL> (1,828)
http://www.selleckchem.com/products/dehydroandrographolide.html

$$$$
S3808 Mangiferin.cdx
csChFnd80/03291913072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4961    4.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961    5.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    3.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7132    6.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3011    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    4.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    2.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9238    4.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
 13  7  1  1  0  0  0
  7 12  2  0  0  0  0
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 18 22  1  0  0  0  0
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 22 26  1  0  0  0  0
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 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,829)
1829

>  <Formula> (1,829)
C19H18O11

>  <MolWeight> (1,829)
422.33962

>  <Cat> (1,829)
S3808

>  <Name> (1,829)
Mangiferin

>  <Synonyms> (1,829)
Alpizarin, Chinomin, Hedysarid

>  <Target> (1,829)
Others

>  <Form> (1,829)
free base

>  <CAS> (1,829)
4773-96-0

>  <URL> (1,829)
http://www.selleckchem.com/products/mangiferin.html

$$$$
S3809 Imperatorin.cdx
csChFnd80/03291913072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.3622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5777    4.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528    4.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,830)
1830

>  <Formula> (1,830)
C16H14O4

>  <MolWeight> (1,830)
270.27996

>  <Cat> (1,830)
S3809

>  <Name> (1,830)
Imperatorin

>  <Synonyms> (1,830)
Ammidin, Marmelosin, Pentosalen, 8-Isoamylenoxypsoralen, 8-Isopentenyloxypsoralene

>  <Target> (1,830)
Calcium channel

>  <Form> (1,830)
free base

>  <CAS> (1,830)
482-44-0

>  <URL> (1,830)
http://www.selleckchem.com/products/imperatorin.html

$$$$
S3847 Panaxatriol.cdx
csChFnd80/03291913072D

 38 42  0  0  0  0  0  0  0  0999 V2000
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    8.4691    3.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6334    3.4998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,831)
1831

>  <Formula> (1,831)
C30H52O4

>  <MolWeight> (1,831)
476.73148

>  <Cat> (1,831)
S3847

>  <Name> (1,831)
Panaxatriol

>  <Synonyms> (1,831)
N/A

>  <Target> (1,831)
Others

>  <Form> (1,831)
free base

>  <CAS> (1,831)
32791-84-7

>  <URL> (1,831)
http://www.selleckchem.com/products/panaxatriol.html

$$$$
S3915 Gracillin.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,832)
1832

>  <Formula> (1,832)
C45H72O17

>  <MolWeight> (1,832)
885.04298

>  <Cat> (1,832)
S3915

>  <Name> (1,832)
Gracillin

>  <Synonyms> (1,832)
N/A

>  <Target> (1,832)
Others

>  <Form> (1,832)
free base

>  <CAS> (1,832)
19083-00-2

>  <URL> (1,832)
http://www.selleckchem.com/products/gracillin.html

$$$$
S3916 Macranthoidin B.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,833)
1833

>  <Formula> (1,833)
C65H106O32

>  <MolWeight> (1,833)
1399.51794

>  <Cat> (1,833)
S3916

>  <Name> (1,833)
Macranthoidin B

>  <Synonyms> (1,833)
 Macranthoiside I

>  <Target> (1,833)
Others

>  <Form> (1,833)
free base

>  <CAS> (1,833)
136849-88-2

>  <URL> (1,833)
http://www.selleckchem.com/products/macranthoidin-b.html

$$$$
S3919 Hederacoside C.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,834)
1834

>  <Formula> (1,834)
C59H96O26

>  <MolWeight> (1,834)
1221.37794

>  <Cat> (1,834)
S3919

>  <Name> (1,834)
Hederacoside C

>  <Synonyms> (1,834)
Kalopanaxsaponin B

>  <Target> (1,834)
Others

>  <Form> (1,834)
free base

>  <CAS> (1,834)
14216-03-6

>  <URL> (1,834)
http://www.selleckchem.com/products/hederacoside-c.html

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,835)
1835

>  <Formula> (1,835)
C41H68O14

>  <MolWeight> (1,835)
784.97022

>  <Cat> (1,835)
S3901

>  <Name> (1,835)
Astragaloside IV

>  <Synonyms> (1,835)
AST-IV, AS-IV

>  <Target> (1,835)
Others

>  <Form> (1,835)
free base

>  <CAS> (1,835)
84687-43-4

>  <URL> (1,835)
http://www.selleckchem.com/products/sastragaloside-iv.html

$$$$
S3778 Patchouli alcohol.cdx
csChFnd80/03291913072D

 18 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,836)
1836

>  <Formula> (1,836)
C15H26O

>  <MolWeight> (1,836)
222.36634

>  <Cat> (1,836)
S3778

>  <Name> (1,836)
Patchouli alcohol

>  <Synonyms> (1,836)
(-)-Patchouli Alcohol, Patchoulol, Patchouli camphor

>  <Target> (1,836)
Immunology & Inflammation related

>  <Form> (1,836)
free base

>  <CAS> (1,836)
5986-55-0

>  <URL> (1,836)
http://www.selleckchem.com/products/patchouli-alcohol.html

$$$$
S3781 Ginkgolide C.cdx
csChFnd80/03291913072D

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 18 28  2  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,837)
1837

>  <Formula> (1,837)
C20H24O11

>  <MolWeight> (1,837)
440.39796

>  <Cat> (1,837)
S3781

>  <Name> (1,837)
Ginkgolide C

>  <Synonyms> (1,837)
BN-52022

>  <Target> (1,837)
Others

>  <Form> (1,837)
free base

>  <CAS> (1,837)
15291-76-6

>  <URL> (1,837)
http://www.selleckchem.com/products/ginkgolide-c.html

$$$$
S3789 Tiglic acid.cdx
csChFnd80/03291913072D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,838)
1838

>  <Formula> (1,838)
C5H8O2

>  <MolWeight> (1,838)
100.11582

>  <Cat> (1,838)
S3789

>  <Name> (1,838)
Tiglic acid

>  <Synonyms> (1,838)
Cevadic acid, Sabadillic acid, Tiglinic acid

>  <Target> (1,838)
Others

>  <Form> (1,838)
free base

>  <CAS> (1,838)
80-59-1

>  <URL> (1,838)
http://www.selleckchem.com/products/tiglic-acid.html

$$$$
S3790 Methyl gallate.cdx
csChFnd80/03291913072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,839)
1839

>  <Formula> (1,839)
C8H8O5

>  <MolWeight> (1,839)
184.14612

>  <Cat> (1,839)
S3790

>  <Name> (1,839)
Methyl gallate

>  <Synonyms> (1,839)
Methylgallate, Gallic acid methyl ester, Gallicin

>  <Target> (1,839)
Immunology & Inflammation related

>  <Form> (1,839)
free base

>  <CAS> (1,839)
99-24-1

>  <URL> (1,839)
http://www.selleckchem.com/products/methyl-gallate.html

$$$$
S3791 Succinic acid.cdx
csChFnd80/03291913072D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,840)
1840

>  <Formula> (1,840)
C4H6O4

>  <MolWeight> (1,840)
118.08804

>  <Cat> (1,840)
S3791

>  <Name> (1,840)
Succinic acid

>  <Synonyms> (1,840)
1,4-Butandioic Acid; 1,2-Ethanedicarboxylic acid; Amber acid; Asuccin; Butanedioic acid

>  <Target> (1,840)
Others

>  <Form> (1,840)
free base

>  <CAS> (1,840)
110-15-6

>  <URL> (1,840)
http://www.selleckchem.com/products/succinic-acid.html

$$$$
S3794 Palmitic acid.cdx
csChFnd80/03291913072D

 18 17  0  0  0  0  0  0  0  0999 V2000
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,841)
1841

>  <Formula> (1,841)
C16H32O2

>  <MolWeight> (1,841)
256.42408

>  <Cat> (1,841)
S3794

>  <Name> (1,841)
Palmitic acid

>  <Synonyms> (1,841)
hexadecanoic acid, Cetylic acid

>  <Target> (1,841)
Others

>  <Form> (1,841)
free base

>  <CAS> (1,841)
21096

>  <URL> (1,841)
http://www.selleckchem.com/products/palmitic-acid.html

$$$$
S3795 Phloretic acid.cdx
csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6482    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    0.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688    2.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094    2.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688    4.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,842)
1842

>  <Formula> (1,842)
C9H10O3

>  <MolWeight> (1,842)
166.1739

>  <Cat> (1,842)
S3795

>  <Name> (1,842)
Phloretic acid

>  <Synonyms> (1,842)
Desaminotyrosine, Hydro-p-coumaric acid, Phloretate, 3-(4-Hydroxyphenyl)propanoic acid

>  <Target> (1,842)
Others

>  <Form> (1,842)
free base

>  <CAS> (1,842)
501-97-3

>  <URL> (1,842)
http://www.selleckchem.com/products/phloretic-acid.html

$$$$
S3796 Rebaudioside A.cdx
csChFnd80/03291913072D

 70 77  0  0  0  0  0  0  0  0999 V2000
    9.8975    4.2874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7487    4.9233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0873    4.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8670    3.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8975    2.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899    4.2874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7487    6.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0873    6.2567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5745    5.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7487    2.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899    2.9129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4412    4.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899    5.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8975    6.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7483    7.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8774    5.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4412    2.2153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2514    4.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1435    7.7766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2514    2.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8873    1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9540    1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7895    9.0414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0130    6.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230    0.9434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6771    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2270    9.1184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9568   10.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3884    6.6538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6717    2.0925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8733   10.3603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9672    7.9318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1674    5.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770    3.4361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.9795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0544   11.1120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3641    8.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5643    5.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258    4.5847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3947    3.0975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6717    0.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0853   12.5697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3636   10.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691    4.4311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9796    5.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8675   13.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3173   13.2628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6096   11.1294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1794    5.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589    7.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5511   12.5858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3064   14.6628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8274   10.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7578   13.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0397   11.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7487    3.7642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899    1.6103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3353   11.4700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1121   12.6370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4898   13.8932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0908   13.9824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3140   12.8154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9363   11.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9168   12.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2954   14.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4693   15.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5093   12.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2656   15.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3441   10.4787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 57  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  7 14  1  0  0  0  0
  8 15  1  6  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 11 58  1  1  0  0  0
 12 18  1  0  0  0  0
 19 15  1  1  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 17 22  1  1  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
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 29 33  1  1  0  0  0
 29 32  1  0  0  0  0
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 40 44  1  0  0  0  0
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 49 54  1  1  0  0  0
 49 52  1  0  0  0  0
 52 55  1  6  0  0  0
 54 56  1  0  0  0  0
 28 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 59  1  0  0  0  0
 63 65  1  6  0  0  0
 65 66  1  0  0  0  0
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 59 70  1  1  0  0  0
M  END
>  <Mol_ID> (1,843)
1843

>  <Formula> (1,843)
C44H70O23

>  <MolWeight> (1,843)
967.0128

>  <Cat> (1,843)
S3796

>  <Name> (1,843)
Rebaudioside A

>  <Synonyms> (1,843)
Reb A, Glycoside A3, Stevioside A3

>  <Target> (1,843)
Others

>  <Form> (1,843)
free base

>  <CAS> (1,843)
58543-16-1

>  <URL> (1,843)
http://www.selleckchem.com/products/rebaudioside-a.html

$$$$
S3797 Helicide.cdx
csChFnd80/03291913072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  6  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  6  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,844)
1844

>  <Formula> (1,844)
C13H16O7

>  <MolWeight> (1,844)
284.26194

>  <Cat> (1,844)
S3797

>  <Name> (1,844)
Helicide

>  <Synonyms> (1,844)
4-formylphenyl-O-¦Â-d-allopyranoside

>  <Target> (1,844)
Others

>  <Form> (1,844)
free base

>  <CAS> (1,844)
80154-34-3

>  <URL> (1,844)
http://www.selleckchem.com/products/helicide.html

$$$$
S3799 Gentisic acid.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,845)
1845

>  <Formula> (1,845)
C7H6O4

>  <MolWeight> (1,845)
154.12014

>  <Cat> (1,845)
S3799

>  <Name> (1,845)
Gentisic acid

>  <Synonyms> (1,845)
 DHB; 2,5-dihydroxybenzoic acid; 5-Hydroxysalicylic acid; Gentianic acid; Carboxyhydroquinone

>  <Target> (1,845)
Immunology & Inflammation related

>  <Form> (1,845)
free base

>  <CAS> (1,845)
490-79-9

>  <URL> (1,845)
http://www.selleckchem.com/products/gentisic-acid.html

$$$$

csChFnd80/03291913072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.5544    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5544    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2229    3.9326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2229    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0738    1.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4387    1.5386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0462    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4387    4.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4080    0.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4080    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2348    1.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5348    0.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    5.7252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
  7 15  1  6  0  0  0
  8 16  1  6  0  0  0
  2 17  1  6  0  0  0
 11 18  1  6  0  0  0
 12 18  1  6  0  0  0
  1 19  1  1  0  0  0
  6 20  1  1  0  0  0
  3 21  2  0  0  0  0
  4 22  1  0  0  0  0
  5 23  2  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 14 26  1  6  0  0  0
M  END
>  <Mol_ID> (1,846)
1846

>  <Formula> (1,846)
C20H30O5

>  <MolWeight> (1,846)
350.4492

>  <Cat> (1,846)
S3920

>  <Name> (1,846)
7¦Â-Hydroxylathyrol

>  <Synonyms> (1,846)
7beta-Hydroxylathyrol, 7-Hydroxylathyrol

>  <Target> (1,846)
Others

>  <Form> (1,846)
free base

>  <CAS> (1,846)
34208-98-5

>  <URL> (1,846)
http://www.selleckchem.com/products/7-beta-hydroxylathyrol.html

$$$$

csChFnd80/03291913072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.5667    2.1112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4445    2.1112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5667    3.5112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7333    2.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4445    3.5112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2223    1.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    1.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889    1.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778    4.7334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1889    3.9112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4446    5.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0000    4.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8778    5.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333    0.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111    6.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0446    3.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9779    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000    5.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890    5.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    3.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    4.7111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  9  1  1  0  0  0  0
  1 17  1  6  0  0  0
  2  6  1  0  0  0  0
  2  4  1  6  0  0  0
  5  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  3  1  0  0  0  0
  3 25  1  1  0  0  0
 19  4  1  0  0  0  0
 20  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  8  7  1  0  0  0  0
 15  7  2  0  0  0  0
 23  8  1  0  0  0  0
 13  9  1  0  0  0  0
 12 10  1  0  0  0  0
 10 21  1  1  0  0  0
 11 22  1  6  0  0  0
 11 13  1  0  0  0  0
 16 12  1  0  0  0  0
 18 12  2  0  0  0  0
 13 24  1  6  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,847)
1847

>  <Formula> (1,847)
C20H30O4

>  <MolWeight> (1,847)
334.4498

>  <Cat> (1,847)
S3921

>  <Name> (1,847)
Lathyrol

>  <Synonyms> (1,847)
N/A

>  <Target> (1,847)
Others

>  <Form> (1,847)
free base

>  <CAS> (1,847)
34420-19-4

>  <URL> (1,847)
http://www.selleckchem.com/products/lathyrol.html

$$$$
S3931 Ginsenoside Rd.cdx
csChFnd80/03291913072D

 69 75  0  0  0  0  0  0  0  0999 V2000
   13.4161    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5923    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1667    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4161    9.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5923    6.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923    8.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    6.2925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9275    8.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    9.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923   10.6190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8733    9.8628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2069    8.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733    7.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4161    5.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9275    5.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    7.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923   11.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2069   10.3669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0472    9.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    6.2925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5156    4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6164   11.6691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2819    6.3058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6796   13.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9818   11.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3984   12.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    5.6032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2819    7.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8896   13.7749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9793   10.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,848)
1848

>  <Formula> (1,848)
C48H82O18

>  <MolWeight> (1,848)
947.15388

>  <Cat> (1,848)
S3931

>  <Name> (1,848)
Ginsenoside Rd

>  <Synonyms> (1,848)
Panaxoside Rd, Sanchinoside Rd

>  <Target> (1,848)
Others

>  <Form> (1,848)
free base

>  <CAS> (1,848)
52705-93-8

>  <URL> (1,848)
http://www.selleckchem.com/products/ginsenoside-rd.html

$$$$
S3765 Picroside II.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,849)
1849

>  <Formula> (1,849)
C23H28O13

>  <MolWeight> (1,849)
512.46062

>  <Cat> (1,849)
S3765

>  <Name> (1,849)
Picroside II

>  <Synonyms> (1,849)
6-Vanilloylcatalpol, Vanilloyl catalpol

>  <Target> (1,849)
Immunology & Inflammation related

>  <Form> (1,849)
free base

>  <CAS> (1,849)
39012-20-9

>  <URL> (1,849)
http://www.selleckchem.com/products/picroside-ii.html

$$$$
S4754 Betulin.cdx
csChFnd80/03291913072D

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    9.6594    5.4113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7228    7.4919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2602    3.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0340    6.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    4.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6971    6.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8033    4.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745    7.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8250    8.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,850)
1850

>  <Formula> (1,850)
C30H50O2

>  <MolWeight> (1,850)
442.7168

>  <Cat> (1,850)
S4754

>  <Name> (1,850)
Betulin

>  <Synonyms> (1,850)
betulinol, betuline, betulinic alcohol

>  <Target> (1,850)
Others

>  <Form> (1,850)
free base

>  <CAS> (1,850)
473-98-3

>  <URL> (1,850)
http://www.selleckchem.com/products/betulin.html

$$$$
S3925 (-)-Epicatechin gallate.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,851)
1851

>  <Formula> (1,851)
C22H18O10

>  <MolWeight> (1,851)
442.37232

>  <Cat> (1,851)
S3925

>  <Name> (1,851)
(-)-Epicatechin gallate

>  <Synonyms> (1,851)
(-)-ECG, (-)-Epicatechin 3-gallate, (-)-Epicatechin-3-O-gallate

>  <Target> (1,851)
Others

>  <Form> (1,851)
free base

>  <CAS> (1,851)
1257-08-5

>  <URL> (1,851)
http://www.selleckchem.com/products/epicatechin-gallate.html

$$$$
S3926 Forsythin.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,852)
1852

>  <Formula> (1,852)
C27H34O11

>  <MolWeight> (1,852)
534.55226

>  <Cat> (1,852)
S3926

>  <Name> (1,852)
Forsythin

>  <Synonyms> (1,852)
Phillyrin

>  <Target> (1,852)
Others

>  <Form> (1,852)
free base

>  <CAS> (1,852)
487-41-2

>  <URL> (1,852)
http://www.selleckchem.com/products/forsythin.html

$$$$
S3927 Swertiamarin.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,853)
1853

>  <Formula> (1,853)
C16H22O10

>  <MolWeight> (1,853)
374.33988

>  <Cat> (1,853)
S3927

>  <Name> (1,853)
Swertiamarin

>  <Synonyms> (1,853)
Swertiamarin

>  <Target> (1,853)
Others

>  <Form> (1,853)
free base

>  <CAS> (1,853)
17388-39-5

>  <URL> (1,853)
http://www.selleckchem.com/products/swertiamarin.html

$$$$
S3928 Baccatin ¢ó.cdx
csChFnd80/03291913072D

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 27 32  2  0  0  0  0
 27 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
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 36 40  2  0  0  0  0
 37 40  1  0  0  0  0
  8 42  1  1  0  0  0
 16 43  1  0  0  0  0
  1 44  1  6  0  0  0
M  END
>  <Mol_ID> (1,854)
1854

>  <Formula> (1,854)
C31H38O11

>  <MolWeight> (1,854)
586.62682

>  <Cat> (1,854)
S3928

>  <Name> (1,854)
Baccatin ¢ó

>  <Synonyms> (1,854)
N/A

>  <Target> (1,854)
Others

>  <Form> (1,854)
free base

>  <CAS> (1,854)
27548-93-2

>  <URL> (1,854)
http://www.selleckchem.com/products/Baccatin-iii.html

$$$$
S4797 Nicergoline.cdx
csChFnd80/03291913072D

 32 36  0  0  0  0  0  0  0  0999 V2000
    3.6388    5.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4277    4.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.4904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6388    6.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670    5.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    5.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663    5.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    7.2893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6388    2.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663    6.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    4.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3116   11.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445   11.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5644   12.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3694   10.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8832   13.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6901   10.9233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9509   12.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1441   14.5872    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.1150    3.7603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375    7.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 31  1  1  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  1  0  0  0
 10 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
  5 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,855)
1855

>  <Formula> (1,855)
C24H26BrN3O3

>  <MolWeight> (1,855)
484.38554

>  <Cat> (1,855)
S4797

>  <Name> (1,855)
Nicergoline

>  <Synonyms> (1,855)
N/A

>  <Target> (1,855)
Androgen Receptor

>  <Form> (1,855)
free base

>  <CAS> (1,855)
27848-84-6

>  <URL> (1,855)
http://www.selleckchem.com/products/nicergoline.html

$$$$
S4802 6-Methylcoumarin.cdx
csChFnd80/03291913072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6381    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0734    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    0.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,856)
1856

>  <Formula> (1,856)
C10H8O2

>  <MolWeight> (1,856)
160.16932

>  <Cat> (1,856)
S4802

>  <Name> (1,856)
6-Methylcoumarin

>  <Synonyms> (1,856)
Toncarine

>  <Target> (1,856)
Others

>  <Form> (1,856)
free base

>  <CAS> (1,856)
92-48-8

>  <URL> (1,856)
http://www.selleckchem.com/products/6-methylcoumarin.html

$$$$
S4806 Potassium 1-Naphthaleneacetate.cdx
csChFnd80/03291913072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    5.5248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1652    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,857)
1857

>  <Formula> (1,857)
C12H9KO2

>  <MolWeight> (1,857)
224.29696

>  <Cat> (1,857)
S4806

>  <Name> (1,857)
Potassium 1-Naphthaleneacetate

>  <Synonyms> (1,857)
KANU, Potassium alpha-naphthylacetate, ¦Á-Naphthaleneacetic Acid Potassium Salt, 1-NAA Potassium Salt

>  <Target> (1,857)
Others

>  <Form> (1,857)
potassium salt

>  <CAS> (1,857)
15165-79-4

>  <URL> (1,857)
http://www.selleckchem.com/products/potassium-1-naphthaleneacetate.html

$$$$
S3982 Batyl alcohol.cdx
csChFnd80/03291913072D

 24 23  0  0  0  0  0  0  0  0999 V2000
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,858)
1858

>  <Formula> (1,858)
C21H44O3

>  <MolWeight> (1,858)
344.57226

>  <Cat> (1,858)
S3982

>  <Name> (1,858)
Batyl alcohol

>  <Synonyms> (1,858)
Batilol, Stearyl monoglyceride, 1-O-Octadecylglycerol, Batilolum

>  <Target> (1,858)
Immunology & Inflammation related

>  <Form> (1,858)
free base

>  <CAS> (1,858)
544-62-7

>  <URL> (1,858)
http://www.selleckchem.com/products/batyl-alcohol.html

$$$$
S3872 Guaiacol.cdx
csChFnd80/03291913072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4266    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,859)
1859

>  <Formula> (1,859)
C7H8O2

>  <MolWeight> (1,859)
124.13722

>  <Cat> (1,859)
S3872

>  <Name> (1,859)
Guaiacol

>  <Synonyms> (1,859)
o-methoxyphenol, 2-hydroxyanisole, O-methylcatechol

>  <Target> (1,859)
Others

>  <Form> (1,859)
free base

>  <CAS> (1,859)
32994

>  <URL> (1,859)
http://www.selleckchem.com/products/guaiacol.html

$$$$
S3906 2,3,5,4-tetrahydroxyl diphenylethylene-2-o-glucoside.cdx
csChFnd80/03291913072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  5  9  1  1  0  0  0
  4 10  1  6  0  0  0
  3 11  1  1  0  0  0
  2 12  1  6  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,860)
1860

>  <Formula> (1,860)
C20H22O9

>  <MolWeight> (1,860)
406.38328

>  <Cat> (1,860)
S3906

>  <Name> (1,860)
Astragalus polyphenols

>  <Synonyms> (1,860)
N/A

>  <Target> (1,860)
Immunology & Inflammation related

>  <Form> (1,860)
free base

>  <CAS> (1,860)
82373-94-2

>  <URL> (1,860)
http://www.selleckchem.com/products/astragalus-polyphenols.html

$$$$
S3907 Bulleyaconi cine A.cdx
csChFnd80/03291913072D

 49 55  0  0  0  0  0  0  0  0999 V2000
    3.8321    5.2897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5325    3.9457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0774    6.4974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0808    5.8891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8241    6.2113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2385    3.5506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4044    2.8878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7620    2.8878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9388    5.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3023    5.2761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3034    7.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348    5.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240    7.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    4.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050    1.5801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156    3.9594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8807    6.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2830    6.2660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6337    7.4646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4996    8.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713    1.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450    0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1411    4.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7688    2.8740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670    7.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0085    6.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1411    6.7472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6337    8.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7188    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5261    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8393    7.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1446    7.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5112    0.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9267    0.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    4.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6543    3.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6314    8.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4421    3.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2174    2.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6021    2.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1470    1.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    2.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726    7.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021    1.5256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4057    4.9082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 46  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 47  1  1  0  0  0
  5 12  1  0  0  0  0
  5 13  1  6  0  0  0
  6 14  1  6  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  6  0  0  0
  7  8  1  0  0  0  0
  8 18  1  0  0  0  0
  8 48  1  1  0  0  0
  9 19  1  0  0  0  0
  9 14  1  0  0  0  0
 10 20  1  0  0  0  0
 10 18  1  0  0  0  0
 10 49  1  1  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  1  0  0  0
 19 27  1  0  0  0  0
 20 28  1  6  0  0  0
 20 21  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  1  0  0  0
 23 31  1  0  0  0  0
 25 29  1  0  0  0  0
 26 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  2  0  0  0  0
 29 35  1  1  0  0  0
 32 36  1  0  0  0  0
 32 37  2  0  0  0  0
 33 38  2  0  0  0  0
 33 39  1  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,861)
1861

>  <Formula> (1,861)
C35H49NO9

>  <MolWeight> (1,861)
627.76486

>  <Cat> (1,861)
S3907

>  <Name> (1,861)
Bulleyaconi cine A

>  <Synonyms> (1,861)
Bulleyaconitine A, Bulleyaconi cine A

>  <Target> (1,861)
Sodium channel

>  <Form> (1,861)
free base

>  <CAS> (1,861)
107668-79-1

>  <URL> (1,861)
http://www.selleckchem.com/products/bulleyaconi-cine-a.html

$$$$
S3908 4'-Demethylpodophyllotoxin.cdx
csChFnd80/03291913072D

 31 35  0  0  0  0  0  0  0  0999 V2000
    5.8013    5.6099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5874    6.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0338    6.3236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7754    4.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5874    7.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3519    5.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0338    7.7066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3627    5.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013    8.4107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3519    8.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362    6.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3627    8.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1453    7.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8139    4.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013    9.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362    7.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876    5.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470    1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1736    1.3919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876    8.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    2.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4165    2.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1923    4.9348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1788    9.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 30  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  6  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  6  0  0  0
 12 20  2  0  0  0  0
 13 21  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 22  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,862)
1862

>  <Formula> (1,862)
C21H20O8

>  <MolWeight> (1,862)
400.3787

>  <Cat> (1,862)
S3908

>  <Name> (1,862)
4'-Demethylpodophyllotoxin

>  <Synonyms> (1,862)
N/A

>  <Target> (1,862)
Others

>  <Form> (1,862)
free base

>  <CAS> (1,862)
40505-27-9

>  <URL> (1,862)
http://www.selleckchem.com/products/4-demethylpodophyllotoxin.html

$$$$
S3909 Catalpol.cdx
csChFnd80/03291913072D

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.7355    5.3729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7898    4.4419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3288    6.7111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2655    6.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4036    5.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9533    5.1155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8065    3.0364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6696    6.4892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6621    6.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1986    4.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273    2.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9846    2.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5949    7.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1989    3.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1494    2.3776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6369    3.6710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    1.2677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2495    3.8667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9165    1.4965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8615    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874    2.7926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6931    5.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500    0.3723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3427    5.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1636    5.8912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    8.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 26  1  1  0  0  0
  3  8  1  0  0  0  0
  3  4  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  1  0  0  0
  7 11  1  1  0  0  0
  7 12  1  0  0  0  0
  8 13  1  1  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  6  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  1  0  0  0
 19 21  1  0  0  0  0
 21 24  1  6  0  0  0
 22 25  1  0  0  0  0
  3 28  1  6  0  0  0
M  END
>  <Mol_ID> (1,863)
1863

>  <Formula> (1,863)
C15H22O10

>  <MolWeight> (1,863)
362.32918

>  <Cat> (1,863)
S3909

>  <Name> (1,863)
Catalpol

>  <Synonyms> (1,863)
Catalpol, catalpinoside, Digitalis purpurea L

>  <Target> (1,863)
Others

>  <Form> (1,863)
free base

>  <CAS> (1,863)
2415-24-9

>  <URL> (1,863)
http://www.selleckchem.com/products/catalpol.html

$$$$
S3910 4',7-Dimethoxyisoflavone.cdx
csChFnd80/03291913072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,864)
1864

>  <Formula> (1,864)
C17H14O4

>  <MolWeight> (1,864)
282.29066

>  <Cat> (1,864)
S3910

>  <Name> (1,864)
4',7-Dimethoxyisoflavone

>  <Synonyms> (1,864)
N/A

>  <Target> (1,864)
Others

>  <Form> (1,864)
free base

>  <CAS> (1,864)
1157-39-7

>  <URL> (1,864)
http://www.selleckchem.com/products/4-7-dimethoxyisoflavone.html

$$$$
S3922 (-)-epigallocatechin.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,865)
1865

>  <Formula> (1,865)
C15H14O7

>  <MolWeight> (1,865)
306.26746

>  <Cat> (1,865)
S3922

>  <Name> (1,865)
(-)-epigallocatechin

>  <Synonyms> (1,865)
N/A

>  <Target> (1,865)
Others

>  <Form> (1,865)
free base

>  <CAS> (1,865)
970-74-1

>  <URL> (1,865)
http://www.selleckchem.com/products/neg-rotation-epigallocatechin.html

$$$$
S3923 Ginsenoside Rg1.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,866)
1866

>  <Formula> (1,866)
C42H72O14

>  <MolWeight> (1,866)
801.01268

>  <Cat> (1,866)
S3923

>  <Name> (1,866)
Ginsenoside Rg1

>  <Synonyms> (1,866)
Ginsenoside A2, Panaxoside A, Panaxoside Rg1, Sanchinoside C1, Sanchinoside Rg1

>  <Target> (1,866)
Others

>  <Form> (1,866)
free base

>  <CAS> (1,866)
22427-39-0

>  <URL> (1,866)
http://www.selleckchem.com/products/ginsenoside-rg1.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,867)
1867

>  <Formula> (1,867)
C54H92O23

>  <MolWeight> (1,867)
1109.29448

>  <Cat> (1,867)
S3924

>  <Name> (1,867)
Ginsenoside Rb1

>  <Synonyms> (1,867)
Gypenoside ¢ó

>  <Target> (1,867)
Others

>  <Form> (1,867)
free base

>  <CAS> (1,867)
41753-43-9

>  <URL> (1,867)
http://www.selleckchem.com/products/ginsenoside-rb1.html

$$$$
4'-Demethylepipodophyllotoxin.cdx
csChFnd80/03291913072D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,868)
1868

>  <Formula> (1,868)
C21H20O8

>  <MolWeight> (1,868)
400.3787

>  <Cat> (1,868)
S2254

>  <Name> (1,868)
4'-Demethylepipodophyllotoxin

>  <Synonyms> (1,868)
DMEP

>  <Target> (1,868)
Microtubule Associated

>  <Form> (1,868)
free base

>  <CAS> (1,868)
6559-91-7

>  <URL> (1,868)
http://www.selleckchem.com/products/4-Demethylepipodophyllotoxin.html

$$$$
S3862 Gallic acid trimethyl ether.cdx
csChFnd80/03291913072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
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  3  8  1  0  0  0  0
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M  END
>  <Mol_ID> (1,869)
1869

>  <Formula> (1,869)
C10H12O5

>  <MolWeight> (1,869)
212.19928

>  <Cat> (1,869)
S3862

>  <Name> (1,869)
Gallic acid trimethyl ether

>  <Synonyms> (1,869)
Eudesmic acid; Tri-O-methylgallic acid; Benzoic acid; 3,4,5-Trimethoxybenzoic acid

>  <Target> (1,869)
Others

>  <Form> (1,869)
free base

>  <CAS> (1,869)
118-41-2

>  <URL> (1,869)
http://www.selleckchem.com/products/gallic-acid-trimethyl-ether.html

$$$$
S3863 Methyl EudesMate.cdx
csChFnd80/03291913072D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2254    2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0130    2.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4449    0.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,870)
1870

>  <Formula> (1,870)
C11H14O5

>  <MolWeight> (1,870)
226.22586

>  <Cat> (1,870)
S3863

>  <Name> (1,870)
Methyl EudesMate

>  <Synonyms> (1,870)
3,4,5-Trimethoxybenzoic acid methyl ester; Trimethylgallic acid methyl ester

>  <Target> (1,870)
Others

>  <Form> (1,870)
free base

>  <CAS> (1,870)
1916-07-0

>  <URL> (1,870)
http://www.selleckchem.com/products/methyl-eudesMate.html

$$$$
S3864 Dulcitol.cdx
csChFnd80/03291913072D

 12 11  0  0  0  0  0  0  0  0999 V2000
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    6.0622    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,871)
1871

>  <Formula> (1,871)
C6H14O6

>  <MolWeight> (1,871)
182.17176

>  <Cat> (1,871)
S3864

>  <Name> (1,871)
Dulcitol

>  <Synonyms> (1,871)
Galactitol, D-Galactitol, Dulcose

>  <Target> (1,871)
Others

>  <Form> (1,871)
free base

>  <CAS> (1,871)
608-66-2

>  <URL> (1,871)
http://www.selleckchem.com/products/dulcitol.html

$$$$
S3865 Taurochenodeoxycholic acid.cdx
csChFnd80/03291913072D

 39 42  0  0  0  0  0  0  0  0999 V2000
    7.0113    3.5343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7919    2.8366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0113    4.9188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4707    3.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    3.5343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7919    1.4261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2358    5.5853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7919    5.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9389    6.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4707    4.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429    2.8366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5829    4.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2358    6.8098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3429    1.4261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1080    3.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635    4.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4482    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0234    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080    0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    2.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6607    6.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    1.4261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8731    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0855    6.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8731    8.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2980    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5104    6.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7228    7.5098    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4228    6.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9353    8.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0228    8.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0784    2.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970    4.2575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776    2.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5928    5.9489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0096    0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 34  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 35  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 36  1  6  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 37  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
  7 38  1  6  0  0  0
  6 39  1  6  0  0  0
M  END
>  <Mol_ID> (1,872)
1872

>  <Formula> (1,872)
C26H45NO6S

>  <MolWeight> (1,872)
499.7036

>  <Cat> (1,872)
S3865

>  <Name> (1,872)
Taurochenodeoxycholic acid

>  <Synonyms> (1,872)
Taurochenodeoxycholate, TCDCA, 12-Deoxycholyltaurine, Chenodeoxycholyltaurine, Chenyltaurine

>  <Target> (1,872)
Others

>  <Form> (1,872)
free base

>  <CAS> (1,872)
516-35-8

>  <URL> (1,872)
http://www.selleckchem.com/products/taurochenodeoxycholic-acid.html

$$$$
S3866 Galanthamine.cdx
csChFnd80/03291913072D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.9209    2.7509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6020    2.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272    1.3780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1920    1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3779    3.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925    0.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891    1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594    3.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6392    1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7380    3.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0228    5.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545    2.0604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7722    5.7820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4295    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3429    0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598    7.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6984    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017    5.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961    3.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583    4.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  6  0  0  0
  4  9  2  0  0  0  0
  4  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  1  0  0  0  0
 21  8  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  1  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 15 17  1  0  0  0  0
 21  1  1  0  0  0  0
  1 22  1  6  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,873)
1873

>  <Formula> (1,873)
C17H21NO3

>  <MolWeight> (1,873)
287.35354

>  <Cat> (1,873)
S3866

>  <Name> (1,873)
Galanthamine

>  <Synonyms> (1,873)
Nivalin, Razadyne, Razadyne ER, Reminyl, Lycoremine

>  <Target> (1,873)
acetylcholinesterase

>  <Form> (1,873)
free base

>  <CAS> (1,873)
357-70-0

>  <URL> (1,873)
http://www.selleckchem.com/products/galanthamine.html

$$$$
S3868 Harmine.cdx
csChFnd80/03291913072D

 16 18  0  0  0  0  0  0  0  0999 V2000
    6.3186    2.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    3.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    2.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    0.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4312    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1355    2.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    0.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,874)
1874

>  <Formula> (1,874)
C13H12N2O

>  <MolWeight> (1,874)
212.24718

>  <Cat> (1,874)
S3868

>  <Name> (1,874)
Harmine

>  <Synonyms> (1,874)
telepathine

>  <Target> (1,874)
PPAR¦Ã,MAO-A

>  <Form> (1,874)
free base

>  <CAS> (1,874)
442-51-3

>  <URL> (1,874)
http://www.selleckchem.com/products/harmine.html

$$$$
S3869 Methyl protocatechuate.cdx
csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6226    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    2.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450    2.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203    2.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636    2.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,875)
1875

>  <Formula> (1,875)
C8H8O4

>  <MolWeight> (1,875)
168.14672

>  <Cat> (1,875)
S3869

>  <Name> (1,875)
Methyl protocatechuate

>  <Synonyms> (1,875)
Methyl 3,4-dihydroxybenzoate; 3,4-Dihydroxybenzoic acid methyl ester

>  <Target> (1,875)
Others

>  <Form> (1,875)
free base

>  <CAS> (1,875)
2150-43-8

>  <URL> (1,875)
http://www.selleckchem.com/products/methyl-protocatechuate.html

$$$$
S3870 D-Pinitol.cdx
csChFnd80/03291913072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4229    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6390    2.8002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4229    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    4.1974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8514    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0019    4.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    6.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  7 12  1  6  0  0  0
  7 10  1  0  0  0  0
 10 13  1  1  0  0  0
M  END
>  <Mol_ID> (1,876)
1876

>  <Formula> (1,876)
C7H14O6

>  <MolWeight> (1,876)
194.18246

>  <Cat> (1,876)
S3870

>  <Name> (1,876)
D-Pinitol

>  <Synonyms> (1,876)
Methylinositol, Pinitol, 3-O-Methyl-D-chiro-inositol, D-(+)-Pinitol, Inzitol

>  <Target> (1,876)
Others

>  <Form> (1,876)
free base

>  <CAS> (1,876)
10284-63-6

>  <URL> (1,876)
http://www.selleckchem.com/products/d-pinitol.html

$$$$
S3849 D-Galactose.cdx
csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (1,877)
1877

>  <Formula> (1,877)
C6H12O6

>  <MolWeight> (1,877)
180.15588

>  <Cat> (1,877)
S3849

>  <Name> (1,877)
D-Galactose

>  <Synonyms> (1,877)
D-Galactopyranose, D-(+)-Galactose

>  <Target> (1,877)
Others

>  <Form> (1,877)
free base

>  <CAS> (1,877)
59-23-4

>  <URL> (1,877)
http://www.selleckchem.com/products/d-galactose.html

$$$$
S3850 Glucosamine sulfate.cdx
csChFnd80/03291913072D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.9139    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.1413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.1413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  6  0  0  0
  7 10  1  0  0  0  0
  7 11  1  6  0  0  0
  8 12  1  0  0  0  0
  8 13  1  6  0  0  0
 10 14  1  0  0  0  0
 10 15  1  1  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,878)
1878

>  <Formula> (1,878)
C6H15NO9S

>  <MolWeight> (1,878)
277.2496

>  <Cat> (1,878)
S3850

>  <Name> (1,878)
Glucosamine sulfate

>  <Synonyms> (1,878)
D-Glucosaminesulfate, D-Glucosamine sulphate

>  <Target> (1,878)
Others

>  <Form> (1,878)
sulfate

>  <CAS> (1,878)
29031-19-4

>  <URL> (1,878)
http://www.selleckchem.com/products/glucosamine-sulfate.html

$$$$
S3851 Camphor.cdx
csChFnd80/03291913072D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6529    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,879)
1879

>  <Formula> (1,879)
C10H16O

>  <MolWeight> (1,879)
152.23344

>  <Cat> (1,879)
S3851

>  <Name> (1,879)
Camphor

>  <Synonyms> (1,879)
2-Bornanone, Bornan-2-one, 2-Camphanone, Formosa

>  <Target> (1,879)
Others

>  <Form> (1,879)
free base

>  <CAS> (1,879)
76-22-2

>  <URL> (1,879)
http://www.selleckchem.com/products/camphor.html

$$$$
S3855 Ethyl ferulate.cdx
csChFnd80/03291913072D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6314    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    4.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    0.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    4.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4348    4.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    6.3281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792    4.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571    4.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,880)
1880

>  <Formula> (1,880)
C12H14O4

>  <MolWeight> (1,880)
222.23716

>  <Cat> (1,880)
S3855

>  <Name> (1,880)
Ethyl ferulate

>  <Synonyms> (1,880)
Ferulic acid ethyl ester, Ethyl 4'-hydroxy-3'-methoxycinnamate

>  <Target> (1,880)
Others

>  <Form> (1,880)
free base

>  <CAS> (1,880)
4046-02-0

>  <URL> (1,880)
http://www.selleckchem.com/products/ethyl-ferulate.html

$$$$
S3856 Allantoin.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6434    0.7015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9245    0.1443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.0015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573    1.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597    2.3948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468    3.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2505    1.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,881)
1881

>  <Formula> (1,881)
C4H6N4O3

>  <MolWeight> (1,881)
158.11544

>  <Cat> (1,881)
S3856

>  <Name> (1,881)
Allantoin

>  <Synonyms> (1,881)
Glyoxyldiureide, 5-Ureidohydantoin

>  <Target> (1,881)
Others

>  <Form> (1,881)
free base

>  <CAS> (1,881)
97-59-6

>  <URL> (1,881)
http://www.selleckchem.com/products/allantoin.html

$$$$
S3857 4-Hydroxybenzyl alcohol.cdx
csChFnd80/03291913072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2185    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    5.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660    6.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,882)
1882

>  <Formula> (1,882)
C7H8O2

>  <MolWeight> (1,882)
124.13722

>  <Cat> (1,882)
S3857

>  <Name> (1,882)
4-Hydroxybenzyl alcohol

>  <Synonyms> (1,882)
P-Methylolphenol, 4-Methylolphenol

>  <Target> (1,882)
Others

>  <Form> (1,882)
free base

>  <CAS> (1,882)
623-05-2

>  <URL> (1,882)
http://www.selleckchem.com/products/4-hydroxybenzyl-alcohol.html

$$$$
S3858 Lawsone.cdx
csChFnd80/03291913072D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    4.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,883)
1883

>  <Formula> (1,883)
C10H6O3

>  <MolWeight> (1,883)
174.15284

>  <Cat> (1,883)
S3858

>  <Name> (1,883)
Lawsone

>  <Synonyms> (1,883)
Hennotannic acid; 2-hydroxy-1,4-naphthoquinone

>  <Target> (1,883)
Others

>  <Form> (1,883)
free base

>  <CAS> (1,883)
83-72-7

>  <URL> (1,883)
http://www.selleckchem.com/products/lawsone.html

$$$$
S3859 Vanillyl Alcohol.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8493    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  8  9  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,884)
1884

>  <Formula> (1,884)
C8H10O3

>  <MolWeight> (1,884)
154.1632

>  <Cat> (1,884)
S3859

>  <Name> (1,884)
Vanillyl Alcohol

>  <Synonyms> (1,884)
4-Hydroxy-3-methoxybenzyl alcohol, Vanillin alcohol, Vanillic alcohol

>  <Target> (1,884)
Others

>  <Form> (1,884)
free base

>  <CAS> (1,884)
498-00-0

>  <URL> (1,884)
http://www.selleckchem.com/products/vanillyl-alcohol.html

$$$$
S3894 Cycloastragenol.cdx
csChFnd80/03291913072D

 38 43  0  0  0  0  0  0  0  0999 V2000
    1.2084    3.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    2.0995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4209    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.0995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6332    3.4995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4209    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    1.3995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0582    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    3.4995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8457    4.1995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2707    4.1995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2707    5.5995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0582    6.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6021    3.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4250    4.8995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6021    6.0320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2357    6.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3406    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8202    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    0.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    4.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2761    7.9910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5453    7.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4998    8.4238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8207    9.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4466    9.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8894    8.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0597    9.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7192    6.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2790    8.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9544    6.3944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9120    8.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 12 18  1  1  0  0  0
  2 19  1  1  0  0  0
  7 20  1  6  0  0  0
 11 21  1  6  0  0  0
 16 22  1  1  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 10 25  1  1  0  0  0
  5 25  1  1  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 28 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
  4 35  1  6  0  0  0
  9 36  1  1  0  0  0
 17 37  1  6  0  0  0
 26 38  1  1  0  0  0
M  END
>  <Mol_ID> (1,885)
1885

>  <Formula> (1,885)
C30H50O5

>  <MolWeight> (1,885)
490.715

>  <Cat> (1,885)
S3894

>  <Name> (1,885)
Cycloastragenol

>  <Synonyms> (1,885)
Cyclogalegigenin, Astramembrangenin

>  <Target> (1,885)
telomerase

>  <Form> (1,885)
free base

>  <CAS> (1,885)
84605-18-5

>  <URL> (1,885)
http://www.selleckchem.com/products/cycloastragenol.html

$$$$
S3895 Sophoridine.cdx
csChFnd80/03291913072D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4421    2.1222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6631    2.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2211    2.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4421    0.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    4.2239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8842    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    4.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    4.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    6.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    6.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    7.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    7.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    3.3227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.6030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    1.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    5.4863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,886)
1886

>  <Formula> (1,886)
C15H24N2O

>  <MolWeight> (1,886)
248.36386

>  <Cat> (1,886)
S3895

>  <Name> (1,886)
Sophoridine

>  <Synonyms> (1,886)
5-Epidihydrosophocarpine, Dihydro-5-episophocarpine

>  <Target> (1,886)
Others

>  <Form> (1,886)
free base

>  <CAS> (1,886)
6882-68-4

>  <URL> (1,886)
http://www.selleckchem.com/products/sophoridine.html

$$$$
S3896 DACH-BOC.cdx
csChFnd80/03291913072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  3  2  1  6  0  0  0
  7  3  1  0  0  0  0
  9  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  8  1  1  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,887)
1887

>  <Formula> (1,887)
C11H22N2O2

>  <MolWeight> (1,887)
214.30458

>  <Cat> (1,887)
S3896

>  <Name> (1,887)
(1R,2R)-trans-N-Boc-1,2-cyclohexanediamine

>  <Synonyms> (1,887)
N/A

>  <Target> (1,887)
Others

>  <Form> (1,887)
free base

>  <CAS> (1,887)
146504-07-6

>  <URL> (1,887)
http://www.selleckchem.com/products/1r-2r-trans-n-boc-1-2-cyclohexanediamine.html

$$$$
S3897 (-)-Arctigenin.cdx
csChFnd80/03291913072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.3586    2.1648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9538    2.1536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1716    3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8030    0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222    3.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5637    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1366    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3785    4.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1500    1.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011    4.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7736    4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5453    1.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    1.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    4.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3645    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5817    5.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    0.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7570    2.7657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5581    2.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,888)
1888

>  <Formula> (1,888)
C21H24O6

>  <MolWeight> (1,888)
372.41166

>  <Cat> (1,888)
S3897

>  <Name> (1,888)
(-)-Arctigenin

>  <Synonyms> (1,888)
N/A

>  <Target> (1,888)
Others

>  <Form> (1,888)
free base

>  <CAS> (1,888)
7770-78-7

>  <URL> (1,888)
http://www.selleckchem.com/products/neg-rotation-arctigenin.html

$$$$
S3898 Hydroxy Camptothecine.cdx
csChFnd80/03291913072D

 27 31  0  0  0  0  0  0  0  0999 V2000
    9.4336    2.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2459    4.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0378    1.7141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0787    3.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6639    5.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6272    3.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4145    1.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6854    1.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1416    0.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4700    4.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2868    5.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4702    6.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2092    2.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9847    0.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3226    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1172    4.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4255    6.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280    6.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    4.0681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    6.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    4.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    6.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456    6.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    4.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,889)
1889

>  <Formula> (1,889)
C20H16N2O5

>  <MolWeight> (1,889)
364.35144

>  <Cat> (1,889)
S3898

>  <Name> (1,889)
Hydroxy Camptothecine

>  <Synonyms> (1,889)
10-Hydroxycamptothecin, Hydroxycamptothecine

>  <Target> (1,889)
DNA topoisomerase I

>  <Form> (1,889)
free base

>  <CAS> (1,889)
64439-81-2

>  <URL> (1,889)
http://www.selleckchem.com/products/hydroxy-camptothecine.html

$$$$
S3899 Hederagenin.cdx
csChFnd80/03291913072D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2610    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2610    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    4.3763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2765    3.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851    7.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0731    7.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0731    2.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    6.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    8.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    4.3763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8698    2.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    7.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8762    5.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    2.9723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4272    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    5.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    8.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8453    4.3763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1771    6.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9889   10.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4031   10.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2239    2.9723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7277    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6587    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5004    5.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    3.6820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    1.6867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 35  1  1  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 36  1  6  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  1  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 23  1  0  0  0  0
 20 28  1  0  0  0  0
 20 37  1  6  0  0  0
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 28 30  1  0  0  0  0
 28 31  1  6  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,890)
1890

>  <Formula> (1,890)
C30H48O4

>  <MolWeight> (1,890)
472.69972

>  <Cat> (1,890)
S3899

>  <Name> (1,890)
Hederagenin

>  <Synonyms> (1,890)
Caulosapogenin, Hederagenol, Hederagenic acid, Astrantiagenin E

>  <Target> (1,890)
Others

>  <Form> (1,890)
free base

>  <CAS> (1,890)
465-99-6

>  <URL> (1,890)
http://www.selleckchem.com/products/hederagenin.html

$$$$
S3900 Betulonic acid.cdx
csChFnd80/03291913072D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2865    4.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0721    3.4288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6433    3.4288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7153    5.5362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5010    6.2327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2865    5.5541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8576    4.1254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6433    2.0180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4288    1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8045    7.6079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1261    5.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5010    3.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7153    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7689    6.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8395    0.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6433    0.6608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    2.7502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    4.8397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2865    6.9471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
 12  1  1  0  0  0  0
  1 27  1  6  0  0  0
  7  2  1  0  0  0  0
 13  2  1  0  0  0  0
  2 29  1  1  0  0  0
  3  7  1  0  0  0  0
 18  3  1  0  0  0  0
  3 30  1  1  0  0  0
  3  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 11  1  1  0  0  0
 15  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
 10  5  1  0  0  0  0
  5 36  1  6  0  0  0
 17  6  1  0  0  0  0
  6 37  1  1  0  0  0
  7 35  1  6  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9  8  1  0  0  0  0
  8 34  1  6  0  0  0
 16  9  1  0  0  0  0
 31  9  1  0  0  0  0
 32  9  1  0  0  0  0
 21 10  1  0  0  0  0
 10 22  1  6  0  0  0
 24 11  2  0  0  0  0
 28 11  1  0  0  0  0
 14 12  1  0  0  0  0
 20 13  1  0  0  0  0
 15 21  1  0  0  0  0
 25 16  2  0  0  0  0
 23 16  1  0  0  0  0
 19 17  1  0  0  0  0
 23 18  1  0  0  0  0
 26 22  2  0  0  0  0
 33 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,891)
1891

>  <Formula> (1,891)
C30H46O3

>  <MolWeight> (1,891)
454.68444

>  <Cat> (1,891)
S3900

>  <Name> (1,891)
Betulonic acid

>  <Synonyms> (1,891)
Liquidambaric acid

>  <Target> (1,891)
Others

>  <Form> (1,891)
free base

>  <CAS> (1,891)
4481-62-3

>  <URL> (1,891)
http://www.selleckchem.com/products/betulonic-acid.html

$$$$
S3902 Ursonic acid.cdx
csChFnd80/03291913072D

 36 40  0  0  0  0  0  0  0  0999 V2000
    7.3088    5.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    4.1066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0606    3.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5210    6.2233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6364    3.4192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7330    5.5359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8484    4.1248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6364    2.0081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4242    1.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    6.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5652    4.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5210    7.6526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5210    3.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    5.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7330    4.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    4.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    1.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9452    6.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    3.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0225    3.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7330    8.3580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    1.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    2.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9583    4.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6364    4.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3269    8.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7330    9.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5028    4.8303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
 10  1  2  0  0  0  0
  3  2  1  0  0  0  0
 13  2  1  0  0  0  0
  2 26  1  6  0  0  0
 14  3  1  0  0  0  0
  3 28  1  1  0  0  0
  3  7  1  0  0  0  0
  6  4  1  0  0  0  0
 12  4  1  0  0  0  0
  4 34  1  1  0  0  0
  5  7  1  0  0  0  0
  8  5  1  0  0  0  0
 18  5  1  0  0  0  0
  5 29  1  1  0  0  0
  6 11  1  1  0  0  0
 16  6  1  0  0  0  0
 20  6  1  0  0  0  0
  7 15  1  0  0  0  0
  7 36  1  6  0  0  0
  9  8  1  0  0  0  0
  8 35  1  6  0  0  0
 19  8  1  0  0  0  0
 30  9  1  0  0  0  0
 31  9  1  0  0  0  0
 17  9  1  0  0  0  0
 15 10  1  0  0  0  0
 22 11  2  0  0  0  0
 27 11  1  0  0  0  0
 23 12  1  0  0  0  0
 12 32  1  1  0  0  0
 13 16  1  0  0  0  0
 19 14  1  0  0  0  0
 17 21  1  0  0  0  0
 25 17  2  0  0  0  0
 21 18  1  0  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
 23 33  1  6  0  0  0
M  END
>  <Mol_ID> (1,892)
1892

>  <Formula> (1,892)
C30H46O3

>  <MolWeight> (1,892)
454.68444

>  <Cat> (1,892)
S3902

>  <Name> (1,892)
Ursonic acid

>  <Synonyms> (1,892)
Prunol, Malol, beta-Ursolic acid, NSC4060, CCRIS 7123, TOS-BB-0966

>  <Target> (1,892)
Others

>  <Form> (1,892)
free base

>  <CAS> (1,892)
6246-46-4

>  <URL> (1,892)
http://www.selleckchem.com/products/ursonic-acid.html

$$$$
S3903 Lycorine.cdx
csChFnd80/03291913072D

 23 27  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.7917    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 13 20  1  1  0  0  0
 16 21  1  1  0  0  0
 17 22  1  6  0  0  0
 12 23  1  6  0  0  0
M  END
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>  <Formula> (1,893)
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S3903

>  <Name> (1,893)
Lycorine

>  <Synonyms> (1,893)
Galanthidine, Amarylline, Narcissine, Licorine, Belamarine

>  <Target> (1,893)
acetylcholinesterase 

>  <Form> (1,893)
free base

>  <CAS> (1,893)
476-28-8

>  <URL> (1,893)
http://www.selleckchem.com/products/lycorine.html

$$$$
S3904 Isoimperatorin.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,894)
1894

>  <Formula> (1,894)
C16H14O4

>  <MolWeight> (1,894)
270.27996

>  <Cat> (1,894)
S3904

>  <Name> (1,894)
Isoimperatorin

>  <Synonyms> (1,894)
N/A

>  <Target> (1,894)
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>  <Form> (1,894)
free base

>  <CAS> (1,894)
482-45-1

>  <URL> (1,894)
http://www.selleckchem.com/products/isoimperatorin.html

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/03291913072D

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1895

>  <Formula> (1,895)
C20H30O3

>  <MolWeight> (1,895)
318.4504

>  <Cat> (1,895)
S3905

>  <Name> (1,895)
Iso-Steviol

>  <Synonyms> (1,895)
N/A

>  <Target> (1,895)
Others

>  <Form> (1,895)
free base

>  <CAS> (1,895)
27975-19-5

>  <URL> (1,895)
http://www.selleckchem.com/products/iso-steviol.html

$$$$
S3876 Indigo.cdx
csChFnd80/03291913072D

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1896

>  <Formula> (1,896)
C16H10N2O2

>  <MolWeight> (1,896)
262.2628

>  <Cat> (1,896)
S3876

>  <Name> (1,896)
Indigo

>  <Synonyms> (1,896)
Indigotin

>  <Target> (1,896)
Others

>  <Form> (1,896)
free base

>  <CAS> (1,896)
482-89-3

>  <URL> (1,896)
http://www.selleckchem.com/products/indigo.html

$$$$
S4761 Thymoquinone.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,897)
1897

>  <Formula> (1,897)
C10H12O2

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Thymoquinone

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N/A

>  <Target> (1,897)
Others

>  <Form> (1,897)
free base

>  <CAS> (1,897)
490-91-5

>  <URL> (1,897)
http://www.selleckchem.com/products/thymoquinone.html

$$$$
S3818 Tectoridin.cdx
csChFnd80/03291913072D

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1898

>  <Formula> (1,898)
C22H22O11

>  <MolWeight> (1,898)
462.40348

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S3818

>  <Name> (1,898)
Tectoridin

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Shekanin

>  <Target> (1,898)
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>  <Form> (1,898)
free base

>  <CAS> (1,898)
611-40-5

>  <URL> (1,898)
http://www.selleckchem.com/products/tectoridin.html

$$$$
S4789 5-Acetylsalicylic acid.cdx
csChFnd80/03291913072D

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    1.2111    2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    6.2824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    6.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    1.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0715    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,899)
1899

>  <Formula> (1,899)
C9H8O4

>  <MolWeight> (1,899)
180.15742

>  <Cat> (1,899)
S4789

>  <Name> (1,899)
5-Acetylsalicylic acid

>  <Synonyms> (1,899)
5-acetyl-2-hydroxybenzoic acid, Mesalamine, Mesalazine

>  <Target> (1,899)
Immunology & Inflammation related

>  <Form> (1,899)
free base

>  <CAS> (1,899)
13110-96-8

>  <URL> (1,899)
http://www.selleckchem.com/products/5-acetylsalicylic-acid.html

$$$$
S4790 3-Hydroxyflavone.cdx
csChFnd80/03291913072D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    2.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    4.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0561    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4850    2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    4.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    2.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    4.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    4.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,900)
1900

>  <Formula> (1,900)
C15H10O3

>  <MolWeight> (1,900)
238.2381

>  <Cat> (1,900)
S4790

>  <Name> (1,900)
3-Hydroxyflavone

>  <Synonyms> (1,900)
Flavon-3-ol, 3-HF, 3-Hydroxy-2-phenylchromone

>  <Target> (1,900)
Others

>  <Form> (1,900)
free base

>  <CAS> (1,900)
577-85-5

>  <URL> (1,900)
http://www.selleckchem.com/products/3-hydroxyflavone.html

$$$$
S4793 Cedryl acetate.cdx
csChFnd80/03291913072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.9610    1.1318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5609    1.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271    2.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    3.2855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783    4.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917    5.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681    5.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903    4.6186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5241    3.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    4.2381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4211    5.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    2.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924    2.4636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5414    3.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8150    4.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9553    3.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    5.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
  1 15  1  0  0  0  0
  4 15  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  6  0  0  0
  1 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,901)
1901

>  <Formula> (1,901)
C17H28O2

>  <MolWeight> (1,901)
264.40302

>  <Cat> (1,901)
S4793

>  <Name> (1,901)
Cedryl acetate

>  <Synonyms> (1,901)
Cedrol acetate, Cedranyl acetate

>  <Target> (1,901)
Others

>  <Form> (1,901)
free base

>  <CAS> (1,901)
77-54-3

>  <URL> (1,901)
http://www.selleckchem.com/products/cedryl-acetate.html

$$$$
S4800 Daminozide.cdx
csChFnd80/03291913072D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,902)
1902

>  <Formula> (1,902)
C6H12N2O3

>  <MolWeight> (1,902)
160.17108

>  <Cat> (1,902)
S4800

>  <Name> (1,902)
Daminozide

>  <Synonyms> (1,902)
Aminozide, Succinic Acid

>  <Target> (1,902)
PHF8,KDM2A 

>  <Form> (1,902)
free base

>  <CAS> (1,902)
1596-84-5

>  <URL> (1,902)
http://www.selleckchem.com/products/daminozide.html

$$$$
S4809 3-Indolepropionic acid.cdx
csChFnd80/03291913072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4280    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    2.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    2.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533    0.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5508    4.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783    5.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466    5.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0376    6.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,903)
1903

>  <Formula> (1,903)
C11H11NO2

>  <MolWeight> (1,903)
189.21054

>  <Cat> (1,903)
S4809

>  <Name> (1,903)
3-Indolepropionic acid

>  <Synonyms> (1,903)
 indole-3-propionic acid, Indolepropionic acid

>  <Target> (1,903)
Others

>  <Form> (1,903)
free base

>  <CAS> (1,903)
830-96-6

>  <URL> (1,903)
http://www.selleckchem.com/products/3-indolepropionic-acid.html

$$$$
S4779 Menadiol Diacetate.cdx
csChFnd80/03291913072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4206    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    6.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049    6.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    5.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    7.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    4.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    2.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    8.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    3.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    7.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    9.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    2.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,904)
1904

>  <Formula> (1,904)
C15H14O4

>  <MolWeight> (1,904)
258.26926

>  <Cat> (1,904)
S4779

>  <Name> (1,904)
Menadiol Diacetate

>  <Synonyms> (1,904)
Vitamin K4, Acetomenaphthone, Kapilin

>  <Target> (1,904)
Others

>  <Form> (1,904)
free base

>  <CAS> (1,904)
573-20-6

>  <URL> (1,904)
http://www.selleckchem.com/products/menadiol-diacetate.html

$$$$
S4780 7-Methoxy-4-methylcoumarin.cdx
csChFnd80/03291913072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8  9  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,905)
1905

>  <Formula> (1,905)
C11H10O3

>  <MolWeight> (1,905)
190.1953

>  <Cat> (1,905)
S4780

>  <Name> (1,905)
7-Methoxy-4-methylcoumarin

>  <Synonyms> (1,905)
N/A

>  <Target> (1,905)
Others

>  <Form> (1,905)
free base

>  <CAS> (1,905)
2555-28-4

>  <URL> (1,905)
http://www.selleckchem.com/products/7-methoxy-4-methylcoumarin.html

$$$$
S4781 Xanthoxyline.cdx
csChFnd80/03291913072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,906)
1906

>  <Formula> (1,906)
C10H12O4

>  <MolWeight> (1,906)
196.19988

>  <Cat> (1,906)
S4781

>  <Name> (1,906)
Xanthoxyline

>  <Synonyms> (1,906)
Brevifolin

>  <Target> (1,906)
Others

>  <Form> (1,906)
free base

>  <CAS> (1,906)
90-24-4

>  <URL> (1,906)
http://www.selleckchem.com/products/xanthoxyline.html

$$$$
S4782 5-methoxyflavone.cdx
csChFnd80/03291913072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    4.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    2.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    4.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    4.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    4.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    6.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    6.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    7.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2722    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4853    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,907)
1907

>  <Formula> (1,907)
C16H12O3

>  <MolWeight> (1,907)
252.26468

>  <Cat> (1,907)
S4782

>  <Name> (1,907)
5-methoxyflavone

>  <Synonyms> (1,907)
N/A

>  <Target> (1,907)
DNA polymerase ¦Â

>  <Form> (1,907)
free base

>  <CAS> (1,907)
42079-78-7

>  <URL> (1,907)
http://www.selleckchem.com/products/5-methoxyflavone.html

$$$$
S4783 Benzyl isothiocyanate.cdx
csChFnd80/03291913072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4162    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    2.1266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514    2.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    3.5278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,908)
1908

>  <Formula> (1,908)
C8H7NS

>  <MolWeight> (1,908)
149.21288

>  <Cat> (1,908)
S4783

>  <Name> (1,908)
Benzyl isothiocyanate

>  <Synonyms> (1,908)
Benzyl isothiocyanate, Benzoylthiocarbimide, Isothiocyanic Acid Benzoyl Ester

>  <Target> (1,908)
Others

>  <Form> (1,908)
free base

>  <CAS> (1,908)
622-78-6

>  <URL> (1,908)
http://www.selleckchem.com/products/benzyl-isothiocyanate.html

$$$$
S4784 Phloracetophenone.cdx
csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6396    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    2.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,909)
1909

>  <Formula> (1,909)
C8H8O4

>  <MolWeight> (1,909)
168.14672

>  <Cat> (1,909)
S4784

>  <Name> (1,909)
Phloracetophenone

>  <Synonyms> (1,909)
2,4,6-trihydroxyacetophenone

>  <Target> (1,909)
Others

>  <Form> (1,909)
free base

>  <CAS> (1,909)
480-66-0

>  <URL> (1,909)
http://www.selleckchem.com/products/phloracetophenone.html

$$$$
S4785 Nicotinamide N-oxide.cdx
csChFnd80/03291913072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4179    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    4.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    3.4874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    5.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,910)
1910

>  <Formula> (1,910)
C6H6N2O2

>  <MolWeight> (1,910)
138.12404

>  <Cat> (1,910)
S4785

>  <Name> (1,910)
Nicotinamide N-oxide

>  <Synonyms> (1,910)
Nicotinamide 1-oxide, 1-oxynicotinamide, 1-Oxy-nicotinamide

>  <Target> (1,910)
Others

>  <Form> (1,910)
free base

>  <CAS> (1,910)
1986-81-8

>  <URL> (1,910)
http://www.selleckchem.com/products/nicotinamide-n-oxide.html

$$$$
S4787 Methyl syringate.cdx
csChFnd80/03291913072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,911)
1911

>  <Formula> (1,911)
C10H12O5

>  <MolWeight> (1,911)
212.19928

>  <Cat> (1,911)
S4787

>  <Name> (1,911)
Methyl syringate

>  <Synonyms> (1,911)
Syringic Acid Methyl Ester

>  <Target> (1,911)
TRPA1 

>  <Form> (1,911)
free base

>  <CAS> (1,911)
884-35-5

>  <URL> (1,911)
http://www.selleckchem.com/products/methyl-syringate.html

$$$$
S4769 L-5-Hydroxytryptophan.cdx
csChFnd80/03291913072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    7.1392    5.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7668    3.1499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7768    4.1398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4064    3.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9691    2.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879    1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9612    0.2585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1492    6.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    5.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 13  1  0  0  0  0
  8 13  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,912)
1912

>  <Formula> (1,912)
C11H12N2O3

>  <MolWeight> (1,912)
220.22458

>  <Cat> (1,912)
S4769

>  <Name> (1,912)
L-5-Hydroxytryptophan

>  <Synonyms> (1,912)
L-oxitriptan

>  <Target> (1,912)
Others

>  <Form> (1,912)
free base

>  <CAS> (1,912)
895096

>  <URL> (1,912)
http://www.selleckchem.com/products/l-5-hydroxytryptophan.html

$$$$
S4771 ¦Â-thujaplicin.cdx
csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5490    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    5.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    4.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    5.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    6.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,913)
1913

>  <Formula> (1,913)
C10H12O2

>  <MolWeight> (1,913)
164.20108

>  <Cat> (1,913)
S4771

>  <Name> (1,913)
¦Â-thujaplicin

>  <Synonyms> (1,913)
Hinokitiol, 4-Isopropyltropolone

>  <Target> (1,913)
Others

>  <Form> (1,913)
free base

>  <CAS> (1,913)
499-44-5

>  <URL> (1,913)
http://www.selleckchem.com/products/beta-thujaplicin.html

$$$$
S4772 alpha-Asarone.cdx
csChFnd80/03291913072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,914)
1914

>  <Formula> (1,914)
C12H16O3

>  <MolWeight> (1,914)
208.25364

>  <Cat> (1,914)
S4772

>  <Name> (1,914)
alpha-Asarone

>  <Synonyms> (1,914)
trans-Asarone

>  <Target> (1,914)
Others

>  <Form> (1,914)
free base

>  <CAS> (1,914)
2883-98-9

>  <URL> (1,914)
http://www.selleckchem.com/products/alpha-asarone.html

$$$$
S4773 Adrenosterone.cdx
csChFnd80/03291913072D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.8506    2.8640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6417    2.1623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0783    2.1813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8200    4.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683    0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    2.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227    3.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2910    2.9402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0783    0.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0403    5.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111    4.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962    0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    2.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2530    4.3396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6448    2.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5953    4.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4322    5.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4341    3.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0109    6.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696    1.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707    3.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3368    1.9715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  6  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  1  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,915)
1915

>  <Formula> (1,915)
C19H24O3

>  <MolWeight> (1,915)
300.39206

>  <Cat> (1,915)
S4773

>  <Name> (1,915)
Adrenosterone

>  <Synonyms> (1,915)
Reichstein's substance G, 11-ketoandrostenedione, 11-oxoandrostenedione

>  <Target> (1,915)
Others

>  <Form> (1,915)
free base

>  <CAS> (1,915)
382-45-6

>  <URL> (1,915)
http://www.selleckchem.com/products/adrenosterone.html

$$$$
S4774 Xanthurenic Acid.cdx
csChFnd80/03291913072D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4446    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    1.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    3.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    5.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    0.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,916)
1916

>  <Formula> (1,916)
C10H7NO4

>  <MolWeight> (1,916)
205.16688

>  <Cat> (1,916)
S4774

>  <Name> (1,916)
Xanthurenic Acid

>  <Synonyms> (1,916)
xanthurenate; 8-Hydroxykynurenic acid; 4,8-Dihydroxyquinaldic acid

>  <Target> (1,916)
mGlu2,mGlu3

>  <Form> (1,916)
free base

>  <CAS> (1,916)
59-00-7

>  <URL> (1,916)
http://www.selleckchem.com/products/xanthurenic-acid.html

$$$$
S4775 Cortodoxone.cdx
csChFnd80/03291913072D

 28 31  0  0  0  0  0  0  0  0999 V2000
    7.3181    2.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1062    2.1177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3181    4.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6509    2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    2.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1201    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6509    4.6391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0784    4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4495    3.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    2.1177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8756    4.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2174    5.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0347    4.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    2.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    3.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5873    6.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3861    7.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4185    4.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    1.4186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    3.5177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3181    1.4186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3181    5.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  6  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  1  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
  5 25  1  6  0  0  0
  2 26  1  1  0  0  0
  1 27  1  6  0  0  0
  3 28  1  1  0  0  0
M  END
>  <Mol_ID> (1,917)
1917

>  <Formula> (1,917)
C21H30O4

>  <MolWeight> (1,917)
346.4605

>  <Cat> (1,917)
S4775

>  <Name> (1,917)
Cortodoxone

>  <Synonyms> (1,917)
11-Deoxycortisol, cortexolone, 11-Desoxycortisol, 17¦Á,21-dihydroxyprogesterone

>  <Target> (1,917)
Glucocorticoid Receptor

>  <Form> (1,917)
free base

>  <CAS> (1,917)
152-58-9

>  <URL> (1,917)
http://www.selleckchem.com/products/cortodoxone.html

$$$$
S4776 Harmaline.cdx
csChFnd80/03291913072D

 16 18  0  0  0  0  0  0  0  0999 V2000
    6.4943    2.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0943    2.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9327    1.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4266    3.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    3.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8037    0.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3034    1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7972    3.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993    1.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849    3.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2356    2.3740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581    2.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    2.0473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,918)
1918

>  <Formula> (1,918)
C13H14N2O

>  <MolWeight> (1,918)
214.26306

>  <Cat> (1,918)
S4776

>  <Name> (1,918)
Harmaline

>  <Synonyms> (1,918)
Others

>  <Target> (1,918)
acetylcholinesterase

>  <Form> (1,918)
free base

>  <CAS> (1,918)
304-21-2

>  <URL> (1,918)
http://www.selleckchem.com/products/harmaline.html

$$$$
S4777 Plumbagin.cdx
csChFnd80/03291913072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,919)
1919

>  <Formula> (1,919)
C11H8O3

>  <MolWeight> (1,919)
188.17942

>  <Cat> (1,919)
S4777

>  <Name> (1,919)
Plumbagin

>  <Synonyms> (1,919)
Plumbagine, Plumbaein, Plumbagone

>  <Target> (1,919)
Others

>  <Form> (1,919)
free base

>  <CAS> (1,919)
481-42-5

>  <URL> (1,919)
http://www.selleckchem.com/products/plumbagin.html

$$$$
S4778 o-Veratraldehyde.cdx
csChFnd80/03291913072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4166    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
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  5 10  2  0  0  0  0
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  8 12  1  0  0  0  0
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M  END
>  <Mol_ID> (1,920)
1920

>  <Formula> (1,920)
C9H10O3

>  <MolWeight> (1,920)
166.1739

>  <Cat> (1,920)
S4778

>  <Name> (1,920)
o-Veratraldehyde

>  <Synonyms> (1,920)
 2,3-Dimethoxybenzaldehyde

>  <Target> (1,920)
Others

>  <Form> (1,920)
free base

>  <CAS> (1,920)
86-51-1

>  <URL> (1,920)
http://www.selleckchem.com/products/o-veratraldehyde.html

$$$$
S3830 Protodioscin.cdx
csChFnd80/03291913072D

 78 86  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,921)
1921

>  <Formula> (1,921)
C51H84O22

>  <MolWeight> (1,921)
1049.19946

>  <Cat> (1,921)
S3830

>  <Name> (1,921)
Protodioscin

>  <Synonyms> (1,921)
Furostanol I

>  <Target> (1,921)
Androgen Receptor

>  <Form> (1,921)
free base

>  <CAS> (1,921)
55056-80-9

>  <URL> (1,921)
http://www.selleckchem.com/products/protodioscin.html

$$$$
S4794 Drostanolone Propionate.cdx
csChFnd80/03291913072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.0774    2.8011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8665    3.4987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (1,922)
1922

>  <Formula> (1,922)
C23H36O3

>  <MolWeight> (1,922)
360.53014

>  <Cat> (1,922)
S4794

>  <Name> (1,922)
Drostanolone Propionate

>  <Synonyms> (1,922)
dromostanolone propionate, NSC-12198, Drostanolone 17¦Â-propionate

>  <Target> (1,922)
Androgen Receptor

>  <Form> (1,922)
free base

>  <CAS> (1,922)
521-12-0

>  <URL> (1,922)
http://www.selleckchem.com/products/drostanolone-propionate.html

$$$$
S4795 Trenbolone acetate.cdx
csChFnd80/03291913072D

 25 28  0  0  0  0  0  0  0  0999 V2000
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    6.0152    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4222    3.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0504    5.9968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7937    4.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    2.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304    0.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4049    6.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060    2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2962    5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8426    7.5614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    0.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846    2.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0152    3.4759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  1  0  0  0
  5 10  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,923)
1923

>  <Formula> (1,923)
C20H24O3

>  <MolWeight> (1,923)
312.40276

>  <Cat> (1,923)
S4795

>  <Name> (1,923)
Trenbolone acetate

>  <Synonyms> (1,923)
RU-1697, Trenbolone 17¦Â-acetate

>  <Target> (1,923)
Androgen Receptor

>  <Form> (1,923)
free base

>  <CAS> (1,923)
10161-34-9

>  <URL> (1,923)
http://www.selleckchem.com/products/trenbolone-acetate.html

$$$$
S4796 Methandrostenolone.cdx
csChFnd80/03291913072D

 25 28  0  0  0  0  0  0  0  0999 V2000
    6.0849    2.1444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8726    2.8445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2931    2.8445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0849    0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    2.1444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8726    4.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2931    4.2487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6294    2.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726    0.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564    2.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    3.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0849    4.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6294    4.6848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4374    3.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564    0.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442    2.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442    0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2875    5.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0789    3.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    1.4497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2875    1.4546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0283    4.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6216    6.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 21  1  1  0  0  0
  1  4  1  0  0  0  0
  2 22  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  6  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  1  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  6  0  0  0
 14 25  1  1  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,924)
1924

>  <Formula> (1,924)
C20H28O2

>  <MolWeight> (1,924)
300.43512

>  <Cat> (1,924)
S4796

>  <Name> (1,924)
Methandrostenolone

>  <Synonyms> (1,924)
Dianabol, Metanabol, Methandienone, Methandrolone, Dehydromethyltestosterone, Perabol

>  <Target> (1,924)
Others

>  <Form> (1,924)
free base

>  <CAS> (1,924)
72-63-9

>  <URL> (1,924)
http://www.selleckchem.com/products/methandrostenolone.html

$$$$
S4799 Indole-3-acetic acid.cdx
csChFnd80/03291913072D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4447    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823    2.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    0.2308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340    3.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201    2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831    3.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9892    5.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,925)
1925

>  <Formula> (1,925)
C10H9NO2

>  <MolWeight> (1,925)
175.18396

>  <Cat> (1,925)
S4799

>  <Name> (1,925)
Indole-3-acetic acid

>  <Synonyms> (1,925)
indolylacetic acid, 1H-Indole-3-acetic acid, indoleacetic acid, heteroauxin, IAA

>  <Target> (1,925)
Others

>  <Form> (1,925)
free base

>  <CAS> (1,925)
87-51-4

>  <URL> (1,925)
http://www.selleckchem.com/products/indole-3-acetic-acid.html

$$$$
S4801 6-Chloropurine.cdx
csChFnd80/03291913072D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4263    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587    2.5318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569    0.2666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    2.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.2012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5807    1.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,926)
1926

>  <Formula> (1,926)
C5H3ClN4

>  <MolWeight> (1,926)
154.55712

>  <Cat> (1,926)
S4801

>  <Name> (1,926)
6-Chloropurine

>  <Synonyms> (1,926)
N/A

>  <Target> (1,926)
Others

>  <Form> (1,926)
free base

>  <CAS> (1,926)
87-42-3

>  <URL> (1,926)
http://www.selleckchem.com/products/6-chloropurine.html

$$$$
S4803 Thymidine.cdx
csChFnd80/03291913072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.4448    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796    1.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    2.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1051    2.3981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9237    1.2582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    3.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    4.5554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2918    3.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    5.9524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    6.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    8.0534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    8.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255   10.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    8.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    8.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    6.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,927)
1927

>  <Formula> (1,927)
C10H14N2O5

>  <MolWeight> (1,927)
242.22856

>  <Cat> (1,927)
S4803

>  <Name> (1,927)
Thymidine

>  <Synonyms> (1,927)
Deoxythymidine, 2'-Deoxythymidine, 5-Methyldeoxyuridine

>  <Target> (1,927)
Others

>  <Form> (1,927)
free base

>  <CAS> (1,927)
50-89-5

>  <URL> (1,927)
http://www.selleckchem.com/products/thymidine.html

$$$$
S4804 1-Naphthyl acetate.cdx
csChFnd80/03291913072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,928)
1928

>  <Formula> (1,928)
C12H10O2

>  <MolWeight> (1,928)
186.2066

>  <Cat> (1,928)
S4804

>  <Name> (1,928)
1-Naphthyl acetate

>  <Synonyms> (1,928)
N/A

>  <Target> (1,928)
Others

>  <Form> (1,928)
free base

>  <CAS> (1,928)
830-81-9

>  <URL> (1,928)
http://www.selleckchem.com/products/1-naphthyl-acetate.html

$$$$
S4805 Carboxine.cdx
csChFnd80/03291913072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4383    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    4.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    2.0918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    2.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    0.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    4.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    4.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2906    2.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2893    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5018    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5026    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,929)
1929

>  <Formula> (1,929)
C12H13NO2S

>  <MolWeight> (1,929)
235.30212

>  <Cat> (1,929)
S4805

>  <Name> (1,929)
Carboxine

>  <Synonyms> (1,929)
Carbathiin, Vitavax, Kisvax, Carboxin

>  <Target> (1,929)
Others

>  <Form> (1,929)
free base

>  <CAS> (1,929)
5234-68-4

>  <URL> (1,929)
http://www.selleckchem.com/products/carboxine.html

$$$$
S4762 2,4-Dihydroxyacetophenone.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2238    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    3.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    3.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    5.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    4.2053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    6.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    6.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,930)
1930

>  <Formula> (1,930)
C8H8O3

>  <MolWeight> (1,930)
152.14732

>  <Cat> (1,930)
S4762

>  <Name> (1,930)
2,4-Dihydroxyacetophenone

>  <Synonyms> (1,930)
Resacetophenone, 4-Acetylresorcinol

>  <Target> (1,930)
Others

>  <Form> (1,930)
free base

>  <CAS> (1,930)
89-84-9

>  <URL> (1,930)
http://www.selleckchem.com/products/2-4-dihydroxyacetophenone.html

$$$$
S4763 4-Hydroxychalcone.cdx
csChFnd80/03291913072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.4996    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7138    1.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5040    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9397    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7259    4.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354    3.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    3.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    4.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
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  7 10  2  0  0  0  0
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  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,931)
1931

>  <Formula> (1,931)
C15H12O2

>  <MolWeight> (1,931)
224.25458

>  <Cat> (1,931)
S4763

>  <Name> (1,931)
4-Hydroxychalcone

>  <Synonyms> (1,931)
P-Cinnamoylphenol

>  <Target> (1,931)
Others

>  <Form> (1,931)
free base

>  <CAS> (1,931)
20426-12-4

>  <URL> (1,931)
http://www.selleckchem.com/products/4-hydroxychalcone.html

$$$$
S4764 Melezitose.cdx
csChFnd80/03291913072D

 35 36  0  0  0  0  0  0  0  0999 V2000
    6.3509    7.3661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8628    6.1048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0934    6.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    8.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0816    4.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1885    6.1490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9000    7.4549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5664    7.5091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8530    3.5125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1084    5.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9144    8.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6980    6.7955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8720    8.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687    4.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572    2.0913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6964    9.5468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4779    7.4600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7002    5.3955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9625    7.1366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6387    1.3999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0627    1.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7003   10.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2731    6.7470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    2.0711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2530    4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2764    9.5787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9238   11.6273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2127    9.8026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  7  3  1  6  0  0  0
  4  8  1  0  0  0  0
  9  5  1  6  0  0  0
  6 10  1  1  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  6  0  0  0
 16 23  1  0  0  0  0
 16 24  1  1  0  0  0
 17 25  1  1  0  0  0
 17 23  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  1  0  0  0
 21 28  1  1  0  0  0
 21 26  1  0  0  0  0
 23 29  1  6  0  0  0
 24 30  1  0  0  0  0
 26 31  1  6  0  0  0
 27 32  1  0  0  0  0
  1 33  1  1  0  0  0
 33 34  1  0  0  0  0
A   35
xH2O
M  END
>  <Mol_ID> (1,932)
1932

>  <Formula> (1,932)
C18H32O16R

>  <MolWeight> (1,932)
504.43708

>  <Cat> (1,932)
S4764

>  <Name> (1,932)
Melezitose

>  <Synonyms> (1,932)
melicitose

>  <Target> (1,932)
Others

>  <Form> (1,932)
hydrate

>  <CAS> (1,932)
207511-10-2

>  <URL> (1,932)
http://www.selleckchem.com/products/melezitose.html

$$$$
S4765 Syringaldehyde.cdx
csChFnd80/03291913072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252    2.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    2.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    0.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    6.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486    4.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,933)
1933

>  <Formula> (1,933)
C9H10O4

>  <MolWeight> (1,933)
182.1733

>  <Cat> (1,933)
S4765

>  <Name> (1,933)
Syringaldehyde

>  <Synonyms> (1,933)
Syringic aldehyde

>  <Target> (1,933)
Others

>  <Form> (1,933)
free base

>  <CAS> (1,933)
134-96-3

>  <URL> (1,933)
http://www.selleckchem.com/products/syringaldehyde.html

$$$$
S4767 7-Hydroxy-3,4-dihydrocarbostyril.cdx
csChFnd80/03291913072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.8677    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0845    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3014    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0845    2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
 10  3  1  0  0  0  0
  9  4  2  0  0  0  0
  8  5  1  0  0  0  0
  7  5  1  0  0  0  0
  7 10  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,934)
1934

>  <Formula> (1,934)
C9H9NO2

>  <MolWeight> (1,934)
163.17326

>  <Cat> (1,934)
S4767

>  <Name> (1,934)
7-Hydroxy-3,4-dihydrocarbostyril

>  <Synonyms> (1,934)
N/A

>  <Target> (1,934)
Others

>  <Form> (1,934)
free base

>  <CAS> (1,934)
22246-18-0

>  <URL> (1,934)
http://www.selleckchem.com/products/7-hydroxy-3-4-dihydrocarbostyril.html

$$$$
S4768 Melibiose.cdx
csChFnd80/03291913072D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.1990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6562    3.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    3.5005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    5.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    9.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  6 11  1  6  0  0  0
  6  9  1  0  0  0  0
 12  8  1  1  0  0  0
  9 13  1  6  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 20  1  1  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,935)
1935

>  <Formula> (1,935)
C12H22O11

>  <MolWeight> (1,935)
342.29648

>  <Cat> (1,935)
S4768

>  <Name> (1,935)
Melibiose

>  <Synonyms> (1,935)
Galalpha1-6Glcbeta

>  <Target> (1,935)
Others

>  <Form> (1,935)
free base

>  <CAS> (1,935)
585-99-9

>  <URL> (1,935)
http://www.selleckchem.com/products/melibiose.html

$$$$
S4807 Uracil 1-¦Â-D-arabinofuranoside.cdx
csChFnd80/03291913072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.9238    3.2923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9238    4.6893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    2.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530    2.4646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7132    5.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424    5.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.1374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6155    1.1328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3830    2.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189    6.7960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034    4.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    6.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    7.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    8.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,936)
1936

>  <Formula> (1,936)
C9H12N2O6

>  <MolWeight> (1,936)
244.20138

>  <Cat> (1,936)
S4807

>  <Name> (1,936)
Uracil 1-¦Â-D-arabinofuranoside

>  <Synonyms> (1,936)
Spongouridine, Arauridine, 1-beta-D-Arabinofuranosyluracil, Ara-U

>  <Target> (1,936)
Others

>  <Form> (1,936)
free base

>  <CAS> (1,936)
3083-77-0

>  <URL> (1,936)
http://www.selleckchem.com/products/uracil-1-beta-d-arabinofuranoside.html

$$$$
S3949 N-Sulfo-glucosamine sodium salt.cdx
csChFnd80/03291913072D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.5110    2.5856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1112    2.5726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1998    3.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110    1.3732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.7786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4112    1.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3738    6.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998    3.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146    1.3732    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    4.9974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.7786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0144    1.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146    2.7996    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4885    5.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643    6.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3854    2.7922    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
 10  7  1  6  0  0  0
  9 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,937)
1937

>  <Formula> (1,937)
C6H12NNaO8S

>  <MolWeight> (1,937)
281.21615

>  <Cat> (1,937)
S3949

>  <Name> (1,937)
N-Sulfo-glucosamine sodium salt

>  <Synonyms> (1,937)
N-sulfoglucosamine sodium salt, N-Sulfo-D-glucosamine sodium salt

>  <Target> (1,937)
Others

>  <Form> (1,937)
sodium salt

>  <CAS> (1,937)
38899-05-7

>  <URL> (1,937)
http://www.selleckchem.com/products/n-sulfo-glucosamine-sodium-salt.html

$$$$
S3950 Maltitol.cdx
csChFnd80/03291913072D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.4956    4.8497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1956    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891    6.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    4.8497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5956    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4872    7.2666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3993    6.0630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3999    3.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2956    4.8497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2956    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1223    7.2666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1875    8.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6956    4.8497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5956    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6956    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016    8.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6092    8.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3956    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3956    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2956    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7956    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  6  0  0  0
 10 16  1  0  0  0  0
 10 17  1  6  0  0  0
 11 18  1  6  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  6  0  0  0
 16 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,938)
1938

>  <Formula> (1,938)
C12H24O11

>  <MolWeight> (1,938)
344.31236

>  <Cat> (1,938)
S3950

>  <Name> (1,938)
Maltitol

>  <Synonyms> (1,938)
Maltisorb, 4-O-¦Á-glucopyranosyl-D-sorbitol

>  <Target> (1,938)
Others

>  <Form> (1,938)
free base

>  <CAS> (1,938)
585-88-6

>  <URL> (1,938)
http://www.selleckchem.com/products/maltitol.html

$$$$
S3951 Tannic acid.cdx
csChFnd80/03291913072D

122132  0  0  0  0  0  0  0  0999 V2000
   12.5946   10.9248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9904   10.9292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8929   12.1313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8984    9.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6846   12.1404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6942    9.7190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5871   13.3426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4929   12.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984    9.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9828   13.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0847   12.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0942    9.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8832   14.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7891   13.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8022    8.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946   10.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7808   13.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7980    8.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903   10.9380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5793   15.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3891   13.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4853   14.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972    8.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5076    7.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1809   13.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0770   14.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0993    7.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2028    8.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9792   15.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6887   14.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957   12.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6986    7.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8098    6.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8865   12.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8780   14.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8110    6.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9042    7.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6754   16.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6830   14.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2966   14.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3026   12.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    6.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2974    7.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5137    4.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2890   12.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2811   14.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2315    6.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1223    4.8689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3199    7.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9728   18.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0729   16.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6033   13.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5928   15.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7082    4.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5933    8.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9869   13.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9924   10.9452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9777   15.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9265    4.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7295    4.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6674   19.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7675   18.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031   13.3187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2889   16.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1936    8.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2896    9.6890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3865   13.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3932   10.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0316    3.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0275    6.0716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9635   20.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0649   19.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1678   18.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5016    7.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910    9.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0968    9.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6314    3.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5634   20.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2803   19.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1867   18.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096    7.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3997    8.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4977    9.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0395    1.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9345    2.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8672   19.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4799   19.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057    8.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154    6.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880   10.8865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1039    7.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2023    8.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6393    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7438    0.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5352    2.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5534   23.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4642   21.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   20.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835   21.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924   19.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5056    7.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4080    6.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6023    8.5370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9430    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8525   24.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7632   23.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4845   21.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2095    6.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4573   24.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5485   25.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3634   23.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7536   25.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
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 12 19  2  0  0  0  0
 13 20  1  0  0  0  0
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 17 25  1  0  0  0  0
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 18 28  1  0  0  0  0
 20 29  1  0  0  0  0
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 21 31  1  0  0  0  0
 23 32  1  0  0  0  0
 24 33  2  0  0  0  0
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 28 37  2  0  0  0  0
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 53 65  1  0  0  0  0
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 56 67  2  0  0  0  0
 57 68  1  0  0  0  0
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 61 70  1  0  0  0  0
 61 71  2  0  0  0  0
 62 72  1  0  0  0  0
 62 73  2  0  0  0  0
 63 74  1  0  0  0  0
 63 73  1  0  0  0  0
 65 75  1  0  0  0  0
 65 76  2  0  0  0  0
 66 77  1  0  0  0  0
 66 78  2  0  0  0  0
 69 79  1  0  0  0  0
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 72 83  1  0  0  0  0
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 77 87  2  0  0  0  0
 78 88  1  0  0  0  0
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 88 99  1  0  0  0  0
 88 97  2  0  0  0  0
 89100  2  0  0  0  0
 90101  1  0  0  0  0
 91102  1  0  0  0  0
 91103  1  0  0  0  0
 92104  1  0  0  0  0
 92102  2  0  0  0  0
 93105  1  0  0  0  0
 93106  2  0  0  0  0
 95107  2  0  0  0  0
 95108  1  0  0  0  0
 96109  1  0  0  0  0
 96107  1  0  0  0  0
 97110  1  0  0  0  0
100111  1  0  0  0  0
100112  1  0  0  0  0
101113  1  0  0  0  0
101111  2  0  0  0  0
102114  1  0  0  0  0
105115  2  0  0  0  0
106116  1  0  0  0  0
107117  1  0  0  0  0
111118  1  0  0  0  0
115119  1  0  0  0  0
115120  1  0  0  0  0
116121  1  0  0  0  0
116119  2  0  0  0  0
119122  1  0  0  0  0
M  END
>  <Mol_ID> (1,939)
1939

>  <Formula> (1,939)
C76H52O46

>  <MolWeight> (1,939)
1701.19848

>  <Cat> (1,939)
S3951

>  <Name> (1,939)
Tannic acid

>  <Synonyms> (1,939)
Gallotannic acid

>  <Target> (1,939)
CXCR4 

>  <Form> (1,939)
free base

>  <CAS> (1,939)
1401-55-4

>  <URL> (1,939)
http://www.selleckchem.com/products/tannic-acid.html

$$$$
S3967 Flavone.cdx
csChFnd80/03291913072D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4322    4.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    4.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    2.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    6.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    4.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4832    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,940)
1940

>  <Formula> (1,940)
C15H10O2

>  <MolWeight> (1,940)
222.2387

>  <Cat> (1,940)
S3967

>  <Name> (1,940)
Flavone

>  <Synonyms> (1,940)
 2-Phenylchromone, 2-Phenyl-4-chromone, 2-Phenyl-4-benzopyron

>  <Target> (1,940)
Others

>  <Form> (1,940)
free base

>  <CAS> (1,940)
525-82-6

>  <URL> (1,940)
http://www.selleckchem.com/products/flavone.html

$$$$
S3975 Protocatechuic acid.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6385    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    3.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    5.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,941)
1941

>  <Formula> (1,941)
C7H6O4

>  <MolWeight> (1,941)
154.12014

>  <Cat> (1,941)
S3975

>  <Name> (1,941)
Protocatechuic acid

>  <Synonyms> (1,941)
3,4-Dihydroxybenzoic acid, Protocatechuate

>  <Target> (1,941)
Others

>  <Form> (1,941)
free base

>  <CAS> (1,941)
99-50-3

>  <URL> (1,941)
http://www.selleckchem.com/products/protocatechuic-acid.html

$$$$
S3976 Acetylvanillin.cdx
csChFnd80/03291913072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,942)
1942

>  <Formula> (1,942)
C10H10O4

>  <MolWeight> (1,942)
194.184

>  <Cat> (1,942)
S3976

>  <Name> (1,942)
Acetylvanillin
Acetylvanillin

>  <Synonyms> (1,942)
Acetovanillin, Vanillin acetate, 4-Acetoxy-3-methoxybenzaldehyde, 4-Formyl-2-methoxyphenyl acetate

>  <Target> (1,942)
Others

>  <Form> (1,942)
free base

>  <CAS> (1,942)
881-68-5

>  <URL> (1,942)
http://www.selleckchem.com/products/acetylvanillin.html

$$$$
S3977 (-)-Borneol.cdx
csChFnd80/03291913072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7041    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.2429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7020    2.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.6063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3545    3.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    3.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960    3.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  6  0  0  0
  4 11  1  6  0  0  0
  2 12  1  1  0  0  0
M  END
>  <Mol_ID> (1,943)
1943

>  <Formula> (1,943)
C10H18O

>  <MolWeight> (1,943)
154.24932

>  <Cat> (1,943)
S3977

>  <Name> (1,943)
(-)-Borneol

>  <Synonyms> (1,943)
L-Borneol

>  <Target> (1,943)
Others

>  <Form> (1,943)
free base

>  <CAS> (1,943)
464-45-9

>  <URL> (1,943)
http://www.selleckchem.com/products/l-borneol.html

$$$$
S3978 5-Phenyl-2,4-pentadienoic acid.cdx
csChFnd80/03291913072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4236    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456    2.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4690    2.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814    1.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4690    4.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,944)
1944

>  <Formula> (1,944)
C11H10O2

>  <MolWeight> (1,944)
174.1959

>  <Cat> (1,944)
S3978

>  <Name> (1,944)
5-Phenyl-2,4-pentadienoic acid

>  <Synonyms> (1,944)
5-Phenylpenta-2,4-dienoic acid

>  <Target> (1,944)
Others

>  <Form> (1,944)
free base

>  <CAS> (1,944)
1552-94-9

>  <URL> (1,944)
http://www.selleckchem.com/products/5-phenyl-2-4-pentadienoic-acid.html

$$$$
CEFTIN (cefuroxime axetil).cdx
csChFnd80/03291913072D

 37 39  0  0  0  0  0  0  0  0999 V2000
    7.3817    3.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3817    2.3481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7817    2.3481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7817    3.7481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9941    1.6481    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2066    2.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2066    3.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9941    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    4.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4148    4.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6230    3.7481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8313    4.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9941    5.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7859    6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2024    6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2024    7.9359    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.4106    8.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6188    7.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6188    6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8271    8.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9817    2.3481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693    1.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610    2.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693    0.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610    3.7408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735    4.4408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735    5.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298    1.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3817    0.9481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7817    0.9481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8313    5.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0395    3.7481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9942    8.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    2.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  4  1  0  0  0  0
  1  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  2 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
  2 29  1  1  0  0  0
  3 30  1  1  0  0  0
 12 31  2  0  0  0  0
 12 32  1  0  0  0  0
 16 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,945)
1945

>  <Formula> (1,945)
C20H22N4O10S

>  <MolWeight> (1,945)
510.47448

>  <Cat> (1,945)
S4813

>  <Name> (1,945)
Cefuroxime axetil

>  <Synonyms> (1,945)
N/A

>  <Target> (1,945)
Antifection

>  <Form> (1,945)
free base

>  <CAS> (1,945)
64544-07-6

>  <URL> (1,945)
http://www.selleckchem.com/products/cefuroxime-axetil.html

$$$$
S4843 Potassium acetate.cdx
csChFnd80/03291913072D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
M  END
>  <Mol_ID> (1,946)
1946

>  <Formula> (1,946)
C2H3KO2

>  <MolWeight> (1,946)
98.14232

>  <Cat> (1,946)
S4843

>  <Name> (1,946)
Potassium acetate

>  <Synonyms> (1,946)
Diuretic salt, Potassium ethanoate

>  <Target> (1,946)
Others

>  <Form> (1,946)
potassium salt

>  <CAS> (1,946)
127-08-2

>  <URL> (1,946)
http://www.selleckchem.com/products/potassium-acetate.html

$$$$
S4844 Cefcapene Pivoxil Hydrochloride.cdx
csChFnd80/03291913072D

 41 41  0  0  0  0  0  0  0  0999 V2000
    9.8469    3.9919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8469    5.3985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0326    3.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3224    3.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3224    5.3985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0326    6.1425    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2626    3.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0326    1.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3871    3.1376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2176    6.2751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2626    5.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5073    3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2405    1.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8469    1.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625    5.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6633    4.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4703    1.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987    6.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6633    5.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7224    1.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837    5.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987    7.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5439    6.1939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8714    6.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9376    1.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    4.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611    6.0616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803    8.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1823    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9376    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062    3.8298    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3331    5.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9188    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3826    1.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6003    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8837    6.6799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352    0.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7052    1.6925    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9803    9.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 38  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 33  2  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 37  1  0  0  0  0
 29 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,947)
1947

>  <Formula> (1,947)
C23H32ClN5O9S2

>  <MolWeight> (1,947)
622.11128

>  <Cat> (1,947)
S4844

>  <Name> (1,947)
Cefcapene Pivoxil Hydrochloride

>  <Synonyms> (1,947)
N/A

>  <Target> (1,947)
Others

>  <Form> (1,947)
hydrochloride, hydrate

>  <CAS> (1,947)
147816-24-8

>  <URL> (1,947)
http://www.selleckchem.com/products/cefcapene-pivoxil-hydrochloride.html

$$$$
S5005 Cefotiam hydrochloride.cdx
csChFnd80/03291913072D

 37 38  0  0  0  0  0  0  0  0999 V2000
   17.5936    5.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9836    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9575    3.7332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9836    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9836    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1960    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5836    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5836    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1960    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.4084    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1960    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5936    1.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4084    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6209    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4084    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2413    4.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8333    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.8790    3.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2514    5.8176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0457    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5267    3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3247    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1921    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4387    3.9940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0249    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2615    1.6290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6158    4.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5615    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    3.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6269    1.8792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.9472    4.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1663    5.8542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0783    6.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4733    6.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9836    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   27.8056    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   27.8056    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  7  8  1  0  0  0  0
 10 13  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  1  0  0  0  0
  8  1  1  1  0  0  0
 16  1  1  0  0  0  0
 11  2  1  0  0  0  0
 29  3  1  0  0  0  0
  5 35  1  6  0  0  0
M  END
>  <Mol_ID> (1,948)
1948

>  <Formula> (1,948)
C18H25Cl2N9O4S3

>  <MolWeight> (1,948)
598.55

>  <Cat> (1,948)
S5005

>  <Name> (1,948)
Cefotiam hydrochloride

>  <Synonyms> (1,948)
Cefotiam dihydrochloride, Halospor, Pansporin, Pansporine

>  <Target> (1,948)
Antifection

>  <Form> (1,948)
dihydrochloride

>  <CAS> (1,948)
66309-69-1

>  <URL> (1,948)
http://www.selleckchem.com/products/cefotiam-hydrochloride.html

$$$$
S5009 Brivudine.cdx
csChFnd80/03291913072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.9299    3.2877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9299    4.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895    2.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166    5.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    5.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166    1.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6067    1.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7166    6.8026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    4.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    6.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    7.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3736    7.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    8.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156    6.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8180    7.4726    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,949)
1949

>  <Formula> (1,949)
C11H13BrN2O5

>  <MolWeight> (1,949)
333.13532

>  <Cat> (1,949)
S5009

>  <Name> (1,949)
Brivudine

>  <Synonyms> (1,949)
BVDU

>  <Target> (1,949)
Antifection

>  <Form> (1,949)
free base

>  <CAS> (1,949)
69304-47-8

>  <URL> (1,949)
http://www.selleckchem.com/products/brivudine.html

$$$$
S3985 Methyl 4-hydroxybenzoate.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6354    2.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    2.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    2.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632    2.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    2.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,950)
1950

>  <Formula> (1,950)
C8H8O3

>  <MolWeight> (1,950)
152.14732

>  <Cat> (1,950)
S3985

>  <Name> (1,950)
Methyl 4-hydroxybenzoate

>  <Synonyms> (1,950)
Methylparaben, Methyl paraben, Methyl p-hydroxybenzoate, Nipagin, Methyl parahydroxybenzoate

>  <Target> (1,950)
Others

>  <Form> (1,950)
free base

>  <CAS> (1,950)
99-76-3

>  <URL> (1,950)
http://www.selleckchem.com/products/methyl-4-hydroxybenzoate.html

$$$$
S3986 L(+)-Arabinose.cdx
csChFnd80/03291913072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.5107    1.2154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1047    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2102    2.4456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4909    3.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0861    3.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2107    0.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6102    2.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  1  7  1  6  0  0  0
  5  2  1  0  0  0  0
  2  8  1  1  0  0  0
  4  3  1  0  0  0  0
  3  9  1  6  0  0  0
  6  4  1  0  0  0  0
  5 10  1  1  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,951)
1951

>  <Formula> (1,951)
C5H10O5

>  <MolWeight> (1,951)
150.1299

>  <Cat> (1,951)
S3986

>  <Name> (1,951)
L(+)-Arabinose

>  <Synonyms> (1,951)
L(+)-Pectinose

>  <Target> (1,951)
Others

>  <Form> (1,951)
free base

>  <CAS> (1,951)
87-72-9

>  <URL> (1,951)
http://www.selleckchem.com/products/l-arabinose.html

$$$$
S3987 L-Tryptophan.cdx
csChFnd80/03291913072D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.7841    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    1.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    3.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    1.8313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7485    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    0.4337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9607    1.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7485    3.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,952)
1952

>  <Formula> (1,952)
C11H12N2O2

>  <MolWeight> (1,952)
204.22518

>  <Cat> (1,952)
S3987

>  <Name> (1,952)
L-Tryptophan

>  <Synonyms> (1,952)
N/A

>  <Target> (1,952)
Others

>  <Form> (1,952)
free base

>  <CAS> (1,952)
73-22-3

>  <URL> (1,952)
http://www.selleckchem.com/products/l-tryptophan.html

$$$$
S3988 Theophylline-7-acetic acid.cdx
csChFnd80/03291913072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6380    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686    3.9379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733    1.6727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985    5.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7672    5.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    1.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7062    4.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1971    6.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,953)
1953

>  <Formula> (1,953)
C9H10N4O4

>  <MolWeight> (1,953)
238.2001

>  <Cat> (1,953)
S3988

>  <Name> (1,953)
Theophylline-7-acetic acid

>  <Synonyms> (1,953)
Acefylline, acetyloxytheophylline, Carboxymethyltheophylline

>  <Target> (1,953)
adenosine receptor

>  <Form> (1,953)
free base

>  <CAS> (1,953)
652-37-9

>  <URL> (1,953)
http://www.selleckchem.com/products/theophylline-7-acetic.html

$$$$
S3990 Trans-Anethole.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6483    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0737    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276    0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769    2.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4895    2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,954)
1954

>  <Formula> (1,954)
C10H12O

>  <MolWeight> (1,954)
148.20168

>  <Cat> (1,954)
S3990

>  <Name> (1,954)
Trans-Anethole

>  <Synonyms> (1,954)
4-Propenylanisole

>  <Target> (1,954)
Others

>  <Form> (1,954)
free base

>  <CAS> (1,954)
4180-23-8

>  <URL> (1,954)
http://www.selleckchem.com/products/trans-tnethole.html

$$$$
S3991 Ketoisophorone.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.5030    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    3.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    3.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    5.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    4.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9453    4.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,955)
1955

>  <Formula> (1,955)
C9H12O2

>  <MolWeight> (1,955)
152.19038

>  <Cat> (1,955)
S3991

>  <Name> (1,955)
Ketoisophorone

>  <Synonyms> (1,955)
4-Oxoisophorone; 2,6,6-Trimethyl-2-cyclohexene-1,4-dione

>  <Target> (1,955)
Others

>  <Form> (1,955)
free base

>  <CAS> (1,955)
1125-21-9

>  <URL> (1,955)
http://www.selleckchem.com/products/ketoisophorone.html

$$$$
S3993 Ethyl Vanillate.cdx
csChFnd80/03291913072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    4.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    2.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631    4.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    6.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    2.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2733    4.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    4.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,956)
1956

>  <Formula> (1,956)
C10H12O4

>  <MolWeight> (1,956)
196.19988

>  <Cat> (1,956)
S3993

>  <Name> (1,956)
Ethyl Vanillate

>  <Synonyms> (1,956)
Bourbonal, Ethylprotal

>  <Target> (1,956)
Others

>  <Form> (1,956)
free base

>  <CAS> (1,956)
617-05-0

>  <URL> (1,956)
http://www.selleckchem.com/products/ethylvanillate.html

$$$$
S3994 Methyl Cholate.cdx
csChFnd80/03291913072D

 34 37  0  0  0  0  0  0  0  0999 V2000
    6.0724    2.8136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2790    3.5126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8547    3.5126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0724    1.4039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2790    4.9221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6154    3.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    2.8136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8547    4.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8547    0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2790    0.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6154    5.3394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0724    5.6044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2790    6.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4160    4.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    1.4039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4302    3.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    4.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0722    6.6927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0724    7.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4421    6.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1417    7.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.4039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8820    8.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2465    8.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1919    7.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6632    9.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5461    7.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724    4.2229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2790    2.1312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8547    2.1031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 32  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 33  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 14  1  1  0  0  0
 12 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 34  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,957)
1957

>  <Formula> (1,957)
C25H42O5

>  <MolWeight> (1,957)
422.59798

>  <Cat> (1,957)
S3994

>  <Name> (1,957)
Methyl Cholate

>  <Synonyms> (1,957)
Cholic acid methyl ester

>  <Target> (1,957)
Others

>  <Form> (1,957)
free base

>  <CAS> (1,957)
1448-36-8

>  <URL> (1,957)
http://www.selleckchem.com/products/methyl-cholate.html

$$$$
S3995 Guaiazulene.cdx
csChFnd80/03291913072D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.2834    3.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    2.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    4.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    4.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549    2.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629    3.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091    5.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563    0.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    1.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    3.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    5.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    3.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,958)
1958

>  <Formula> (1,958)
C15H18

>  <MolWeight> (1,958)
198.30342

>  <Cat> (1,958)
S3995

>  <Name> (1,958)
Guaiazulene

>  <Synonyms> (1,958)
azulon, Vetivazulen

>  <Target> (1,958)
Others

>  <Form> (1,958)
free base

>  <CAS> (1,958)
489-84-9

>  <URL> (1,958)
http://www.selleckchem.com/products/guaiazulene.html

$$$$
S3996 Thioctic acid.cdx
csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.2085    1.6794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9567    2.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    0.2839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206    2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374    1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472    2.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0605    1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    2.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4839    1.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    3.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,959)
1959

>  <Formula> (1,959)
C8H14O2S2

>  <MolWeight> (1,959)
206.32556

>  <Cat> (1,959)
S3996

>  <Name> (1,959)
Thioctic acid

>  <Synonyms> (1,959)
DL-¦Á-Lipoic Acid

>  <Target> (1,959)
Others

>  <Form> (1,959)
free base

>  <CAS> (1,959)
1077-28-7

>  <URL> (1,959)
http://www.selleckchem.com/products/thioctic-acid.html

$$$$
S3997 Oxaceprol.cdx
csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.6218    2.9090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4980    2.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046    4.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496    2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    2.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    4.2467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9939    3.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261    1.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    0.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  6  0  0  0
M  END
>  <Mol_ID> (1,960)
1960

>  <Formula> (1,960)
C7H11NO4

>  <MolWeight> (1,960)
173.16654

>  <Cat> (1,960)
S3997

>  <Name> (1,960)
Oxaceprol

>  <Synonyms> (1,960)
N-acetyl-L-hydroxyproline

>  <Target> (1,960)
Others

>  <Form> (1,960)
free base

>  <CAS> (1,960)
33996-33-7

>  <URL> (1,960)
http://www.selleckchem.com/products/oxaceprol.html

$$$$
S3998 Lipoic acid.cdx
csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.5710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    1.5306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0694    3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4902    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  3 10  1  1  0  0  0
M  END
>  <Mol_ID> (1,961)
1961

>  <Formula> (1,961)
C8H14O2S2

>  <MolWeight> (1,961)
206.32556

>  <Cat> (1,961)
S3998

>  <Name> (1,961)
(+)-¦Á-Lipoic acid

>  <Synonyms> (1,961)
(R)-(+)-¦Á-Lipoic acid, ¦Á-Lipoic acid, Alpha-Lipoic acid

>  <Target> (1,961)
Others

>  <Form> (1,961)
free base

>  <CAS> (1,961)
1200-22-2

>  <URL> (1,961)
http://www.selleckchem.com/products/alpha-lipoic-acid.html

$$$$
S3999 ¦Á-santonin.cdx
csChFnd80/03291913072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8068    2.7493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6254    3.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0026    3.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0858    1.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    4.8030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4038    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0233    4.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    2.4521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4735    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361    5.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    5.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    6.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092    2.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1735    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    4.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.9515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  6  0  0  0
  8  9  1  0  0  0  0
  9 16  2  0  0  0  0
 11 17  2  0  0  0  0
 13 18  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,962)
1962

>  <Formula> (1,962)
C15H18O3

>  <MolWeight> (1,962)
246.30162

>  <Cat> (1,962)
S3999

>  <Name> (1,962)
¦Á-santonin

>  <Synonyms> (1,962)
N/A

>  <Target> (1,962)
Others

>  <Form> (1,962)
free base

>  <CAS> (1,962)
481-06-1

>  <URL> (1,962)
http://www.selleckchem.com/products/alpha-santonin.html

$$$$
S4812 Ceftizoxime.cdx
csChFnd80/03291913072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.9527    2.7402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    4.1455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9527    4.1455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4293    7.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0358    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669    5.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7407    7.6250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    5.1354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,963)
1963

>  <Formula> (1,963)
C13H13N5O5S2

>  <MolWeight> (1,963)
383.40282

>  <Cat> (1,963)
S4812

>  <Name> (1,963)
Ceftizoxime

>  <Synonyms> (1,963)
N/A

>  <Target> (1,963)
Others

>  <Form> (1,963)
free base

>  <CAS> (1,963)
68401-81-0

>  <URL> (1,963)
http://www.selleckchem.com/products/ceftizoxime.html

$$$$
S4817 Atenolol.cdx
csChFnd80/03291913072D

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  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (1,964)
1964

>  <Formula> (1,964)
C14H22N2O3

>  <MolWeight> (1,964)
266.33608

>  <Cat> (1,964)
S4817

>  <Name> (1,964)
Atenolol

>  <Synonyms> (1,964)
Tenormin, Normiten, Blokium

>  <Target> (1,964)
¦Â1 receptor,¦Â2 receptor

>  <Form> (1,964)
free base

>  <CAS> (1,964)
29122-68-7

>  <URL> (1,964)
http://www.selleckchem.com/products/atenolol.html

$$$$
S4854 Bedaquiline fumarate.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,965)
1965

>  <Formula> (1,965)
C36H35BrN2O6

>  <MolWeight> (1,965)
671.5769

>  <Cat> (1,965)
S4854

>  <Name> (1,965)
Bedaquiline fumarate

>  <Synonyms> (1,965)
TMC-207

>  <Target> (1,965)
Antifection

>  <Form> (1,965)
fumarate

>  <CAS> (1,965)
845533-86-0

>  <URL> (1,965)
http://www.selleckchem.com/products/bedaquiline-fumarate.html

$$$$
S4927 Cyclen.cdx
csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
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    3.4525    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,966)
1966

>  <Formula> (1,966)
C8H20N4

>  <MolWeight> (1,966)
172.2712

>  <Cat> (1,966)
S4927

>  <Name> (1,966)
Cyclen

>  <Synonyms> (1,966)
1,4,7,10-tetraazacyclododecane

>  <Target> (1,966)
Others

>  <Form> (1,966)
free base

>  <CAS> (1,966)
294-90-6

>  <URL> (1,966)
http://www.selleckchem.com/products/cyclen.html

$$$$
S4928 Brivaracetam.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (1,967)
1967

>  <Formula> (1,967)
C11H20N2O2

>  <MolWeight> (1,967)
212.2887

>  <Cat> (1,967)
S4928

>  <Name> (1,967)
Brivaracetam

>  <Synonyms> (1,967)
UCB34714

>  <Target> (1,967)
Others

>  <Form> (1,967)
free base

>  <CAS> (1,967)
357336-20-0

>  <URL> (1,967)
http://www.selleckchem.com/products/brivaracetam.html

$$$$
S4935 Asunaprevir.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,968)
1968

>  <Formula> (1,968)
C35H46ClN5O9S

>  <MolWeight> (1,968)
748.28584

>  <Cat> (1,968)
S4935

>  <Name> (1,968)
Asunaprevir

>  <Synonyms> (1,968)
BMS-650032

>  <Target> (1,968)
hepatitis C virus enzyme serine protease NS

>  <Form> (1,968)
free base

>  <CAS> (1,968)
630420-16-5

>  <URL> (1,968)
http://www.selleckchem.com/products/asunaprevir.html

$$$$
S5007 Delamanid.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,969)
1969

>  <Formula> (1,969)
C25H25F3N4O6

>  <MolWeight> (1,969)
534.4844096

>  <Cat> (1,969)
S5007

>  <Name> (1,969)
Delamanid

>  <Synonyms> (1,969)
OPC-67683

>  <Target> (1,969)
Others

>  <Form> (1,969)
free base

>  <CAS> (1,969)
681492-22-8

>  <URL> (1,969)
http://www.selleckchem.com/products/delamanid.html

$$$$
S5015 Simeprevir.cdx
csChFnd80/03291913072D

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 47 49  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 50 52  1  0  0  0  0
 47 50  1  0  0  0  0
 21 47  1  0  0  0  0
  3 53  1  1  0  0  0
  8 54  1  6  0  0  0
  4 55  1  6  0  0  0
M  END
>  <Mol_ID> (1,970)
1970

>  <Formula> (1,970)
C38H47N5O7S2

>  <MolWeight> (1,970)
749.93908

>  <Cat> (1,970)
S5015

>  <Name> (1,970)
TMC-435, TMC-435350

>  <Synonyms> (1,970)
TMC-435, TMC-435350

>  <Target> (1,970)
HCV NS3/4A protease

>  <Form> (1,970)
free base

>  <CAS> (1,970)
923604-59-5

>  <URL> (1,970)
http://www.selleckchem.com/products/simeprevir.html

$$$$
S3879 kaempferide.cdx
csChFnd80/03291913072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,971)
1971

>  <Formula> (1,971)
C16H12O6

>  <MolWeight> (1,971)
300.26288

>  <Cat> (1,971)
S3879

>  <Name> (1,971)
kaempferide

>  <Synonyms> (1,971)
4'-Methylkaempferol, 4'-O-Methylkaempferol, Kaempferol 4'-methyl ether

>  <Target> (1,971)
Others

>  <Form> (1,971)
free base

>  <CAS> (1,971)
491-54-3
491-54-3

>  <URL> (1,971)
http://selleckchem.com/products/kaempferide.html

$$$$
S4978 Azathramycin.cdx
csChFnd80/03291913072D

 53 55  0  0  0  0  0  0  0  0999 V2000
    9.6836    8.4500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0240    6.3529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5980    6.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850    9.8686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8110    5.6539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8966    7.7511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2370    8.4500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0240    7.7511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5980    7.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4706    7.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4706    2.0970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1096    8.4500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2370    9.8686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5980   10.5677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2370    4.2557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4706    3.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6836    9.8686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0035    3.5362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850    8.4500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2576    1.3980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0913   12.8086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2370    5.6539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0240    2.0970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1096    9.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102   11.8834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3226    7.7511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    5.6334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8966   10.5677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0240   10.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803   10.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8966    6.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6145   10.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5511   12.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110    9.8686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8275    1.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2576    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280   10.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110    4.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2913   11.8013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8110    8.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4574    1.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622   10.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925    7.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    1.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5151    8.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3226    6.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738   12.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8966   11.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7527    2.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6277   12.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3734    5.0165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8744    7.2165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1 10  1  6  0  0  0
 17  1  1  0  0  0  0
  2  8  1  0  0  0  0
  5  2  1  0  0  0  0
 22  2  1  0  0  0  0
  2 52  1  1  0  0  0
  3  5  1  0  0  0  0
  9  3  1  0  0  0  0
 27  3  2  0  0  0  0
  4 19  1  0  0  0  0
  4 30  1  1  0  0  0
 37  4  1  0  0  0  0
 14  4  1  0  0  0  0
  5 38  1  1  0  0  0
 12  6  1  0  0  0  0
  6 31  1  1  0  0  0
  7 10  1  0  0  0  0
  8  7  1  0  0  0  0
 13  7  1  0  0  0  0
  7 53  1  1  0  0  0
  8 40  1  6  0  0  0
 19  9  1  0  0  0  0
 11 16  1  0  0  0  0
 11 35  1  1  0  0  0
 41 11  1  0  0  0  0
 20 11  1  0  0  0  0
 12 26  1  6  0  0  0
 12 24  1  0  0  0  0
 29 13  1  0  0  0  0
 13 32  1  1  0  0  0
 42 13  1  0  0  0  0
 14 25  1  0  0  0  0
 14 34  1  1  0  0  0
 15 22  1  1  0  0  0
 16 15  1  0  0  0  0
 18 15  1  0  0  0  0
 28 17  1  0  0  0  0
 23 18  1  0  0  0  0
 19 43  1  6  0  0  0
 20 23  1  0  0  0  0
 20 36  1  1  0  0  0
 21 33  1  0  0  0  0
 25 21  1  0  0  0  0
 23 44  1  6  0  0  0
 24 28  1  0  0  0  0
 25 47  1  1  0  0  0
 45 26  1  0  0  0  0
 46 26  1  0  0  0  0
 28 48  1  6  0  0  0
 39 29  1  0  0  0  0
 33 39  1  0  0  0  0
 49 35  1  0  0  0  0
 39 50  1  6  0  0  0
 51 43  1  0  0  0  0
M  END
>  <Mol_ID> (1,972)
1972

>  <Formula> (1,972)
C37H70N2O12

>  <MolWeight> (1,972)
734.9579

>  <Cat> (1,972)
S4978

>  <Name> (1,972)
Azathramycin

>  <Synonyms> (1,972)
Azaerythromycin A, Azaerythromycin

>  <Target> (1,972)
Anti-infection

>  <CAS> (1,972)
76801-85-9

>  <URL> (1,972)
http://selleckchem.com/products/azathramycin.html

$$$$
S4980 Anamorelin.cdx
csChFnd80/03291913072D

 40 43  0  0  0  0  0  0  0  0999 V2000
   10.4026    3.7122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1617    2.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9902    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1002    4.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7198    3.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8020    8.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0451    7.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    8.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020    9.7816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864    8.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295    5.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114    3.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703    5.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783    4.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3502    3.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    2.7598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994    3.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020    4.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8020    6.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    6.1443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9020    7.3567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    4.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    3.7194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3020    4.9319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3919    6.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9875    6.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    9.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8469    1.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7834    2.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2236    0.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6174    0.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9678    1.8602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7891    4.1417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1064    3.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1757    4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3543    2.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5412    5.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  1  2  1  1  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2 29  1  0  0  0  0
 25  3  1  0  0  0  0
  4 26  1  0  0  0  0
  5 35  2  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
 22  8  1  0  0  0  0
  8 28  2  0  0  0  0
 11 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
 19 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  2  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,973)
1973

>  <Formula> (1,973)
C31H42N6O3

>  <MolWeight> (1,973)
546.70358

>  <Cat> (1,973)
S4980

>  <Name> (1,973)
Anamorelin

>  <Synonyms> (1,973)
ONO-7643, RC-1291, ST-1291

>  <Target> (1,973)
Others

>  <Form> (1,973)
free base

>  <CAS> (1,973)
249921-19-5

>  <URL> (1,973)
http://selleckchem.com/products/anamorelin.html

$$$$
S4981 Cyclogalegenol.cdx
csChFnd80/03291913072D

 38 43  0  0  0  0  0  0  0  0999 V2000
    8.9322    7.3486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0428    6.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1961    7.2883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7975    8.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3978    8.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    3.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.1015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4202    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    3.5015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6227    2.1015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8257    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0422    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375    4.2003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6161    4.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22  1  1  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  6  0  0  0
  2  3  1  0  0  0  0
  3 31  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 35  1  1  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  1  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  6  0  0  0
 12 13  1  0  0  0  0
 12 36  1  6  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  1  0  0  0
 15 27  1  1  0  0  0
 15 19  1  0  0  0  0
 18 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 22 18  1  0  0  0  0
 18 24  1  1  0  0  0
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 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
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 22 37  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,974)
1974

>  <Formula> (1,974)
C30H50O5

>  <MolWeight> (1,974)
490.715

>  <Cat> (1,974)
S4981

>  <Name> (1,974)
Cyclogalegenol

>  <Synonyms> (1,974)
Astramembrangenin, Cyclosieversigenin

>  <Target> (1,974)
Telomerase

>  <CAS> (1,974)
78574-94-4

>  <URL> (1,974)
http://selleckchem.com/products/cyclogalegenol.html

$$$$
S3074 Chlortalidone.cdx
csChFnd80/03291913072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.7581    3.5690    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4630    3.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1881    4.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630    1.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731    3.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705    5.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0147    3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2095    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2992    4.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,975)
1975

>  <Formula> (1,975)
C14H11ClN2O4S

>  <MolWeight> (1,975)
338.76614

>  <Cat> (1,975)
S3074

>  <Name> (1,975)
Chlorthalidone

>  <Synonyms> (1,975)
Chlortalidone

>  <Target> (1,975)
Others

>  <Form> (1,975)
free base

>  <CAS> (1,975)
77-36-1

>  <URL> (1,975)
http://selleckchem.com/products/chlorthalidone-chlortalidone.html

$$$$
S3843 Madecassoside.cdx
csChFnd80/03291913072D

 71 78  0  0  0  0  0  0  0  0999 V2000
    9.6787   16.8703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4117   17.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6787   15.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7807   16.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8378   17.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   16.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117   18.9719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4117   14.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7302   14.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359   16.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8378   18.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3673   14.0100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1526   16.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 69 71  1  0  0  0  0
M  END
>  <Mol_ID> (1,976)
1976

>  <Formula> (1,976)
C48H78O20

>  <MolWeight> (1,976)
975.12092

>  <Cat> (1,976)
S3843

>  <Name> (1,976)
Madecassoside

>  <Synonyms> (1,976)
Asiaticoside A

>  <Target> (1,976)
Others

>  <Form> (1,976)
free base
free base
free bas

>  <CAS> (1,976)
34540-22-2

>  <URL> (1,976)
http://selleckchem.com/products/madecassoside.html

$$$$
S4867 Propacetamol hydrochloride.cdx
csChFnd80/03291913072D

 20 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    1.8837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4881    3.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7212    3.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7212    1.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5116    1.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1499    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3642    3.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1499    1.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9413    3.9386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2555    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  5  8  1  0  0  0  0
  2  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 13 19  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,977)
1977

>  <Formula> (1,977)
C14H21ClN2O3

>  <MolWeight> (1,977)
300.78114

>  <Cat> (1,977)
S4867

>  <Name> (1,977)
Propacetamol hydrochloride

>  <Synonyms> (1,977)
N/A

>  <Target> (1,977)
Others

>  <Form> (1,977)
hydrochloride 

>  <CAS> (1,977)
66532-86-3

>  <URL> (1,977)
http://selleckchem.com/products/propacetamol-hydrochloride.html

$$$$
S4896 Elagolix Sodium.cdx
csChFnd80/03291913072D

 46 48  0  0  0  0  0  0  0  0999 V2000
    8.3932    6.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3932    4.9558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6057    4.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8181    4.9558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8181    6.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6057    7.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1850    7.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6057    8.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0263    7.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6057    2.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1850    4.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768    4.9558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5224    4.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1427    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5215    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0003    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7217    0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2428    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8181    9.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8181   10.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6057   11.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3932   10.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3932    9.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1850    8.4533    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1850   11.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1850   12.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686    4.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768    6.3509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686    7.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686    8.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603    9.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603   10.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521   11.2339    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7686   11.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437    4.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437    2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686    2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4182    3.4568    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8477    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8477    2.9538    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8477    0.1635    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4525    1.5587    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.1361    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  3 10  2  0  0  0  0
  2 11  1  0  0  0  0
 12 11  1  1  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  8 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24  8  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 28 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 28  1  0  0  0  0
 15 41  1  0  0  0  0
 19 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,978)
1978

>  <Formula> (1,978)
C32H29F5N3NaO5

>  <MolWeight> (1,978)
653.571546

>  <Cat> (1,978)
S4896

>  <Name> (1,978)
Elagolix Sodium

>  <Synonyms> (1,978)
NBI-56418, ABT-620

>  <Target> (1,978)
Estrogen/progestogen Receptor

>  <CAS> (1,978)
832720-36-2

>  <URL> (1,978)
http://selleckchem.com/products/elagolix-sodium.html

$$$$
S4985 Dimetghyl4-Hydroxyisophthalate.cdx
csChFnd80/03291913072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4336    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366    3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255    1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    4.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    0.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356    2.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    5.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    1.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    6.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272    6.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    5.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,979)
1979

>  <Formula> (1,979)
C10H10O5

>  <MolWeight> (1,979)
210.1834

>  <Cat> (1,979)
S4985

>  <Name> (1,979)
Dimetghyl 4-Hydroxyisophthalate

>  <Synonyms> (1,979)
4-Hydroxyisophthalic acid dimethyl ester

>  <Target> (1,979)
Others

>  <Form> (1,979)
free base

>  <CAS> (1,979)
5985-24-0

>  <URL> (1,979)
http://selleckchem.com/products/dimetghyl4-hydroxyisophthalate.html

$$$$
S4988 Tiamulin fumarate.cdx
csChFnd80/03291913072D

 42 43  0  0  0  0  0  0  0  0999 V2000
    6.2541    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4666    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    7.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657    7.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4771    5.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.8690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483    7.1656    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    7.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    7.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    7.8428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941    7.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    9.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308    9.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2602    6.7784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3989    7.8823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0095    8.0535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8959    7.1749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7343    5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5956    4.6990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9852    4.5277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0919    5.3943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1823    9.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5524    8.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5517    7.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4837    5.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3313    5.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6735    6.9488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7043   10.3584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6360    9.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7897    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3039    4.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3585    3.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3066    4.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0627    2.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0258    7.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 16 19  1  0  0  0  0
 15 16  1  0  0  0  0
 13 14  1  0  0  0  0
 10 13  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 21 31  1  0  0  0  0
 22 29  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 21 32  1  6  0  0  0
 23 34  1  6  0  0  0
 29 35  2  0  0  0  0
 23 36  1  0  0  0  0
 26 37  1  1  0  0  0
 28 38  1  1  0  0  0
 27 39  1  6  0  0  0
 40 41  2  0  0  0  0
 26 40  1  0  0  0  0
 24 12  1  1  0  0  0
 34 42  1  0  0  0  0
M  END
>  <Mol_ID> (1,980)
1980

>  <Formula> (1,980)
C32H51NO8S

>  <MolWeight> (1,980)
609.81424

>  <Cat> (1,980)
S4988

>  <Name> (1,980)
Tiamulin fumarate

>  <Synonyms> (1,980)
N/A

>  <Target> (1,980)
Others

>  <Form> (1,980)
fumarate

>  <CAS> (1,980)
55297-96-6

>  <URL> (1,980)
http://selleckchem.com/products/tiamulin-fumarate.html

$$$$
S4989 Aminooxyacetic acid hemihydrochloride.cdx
csChFnd80/03291913072D

  7  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
A    7
?0.5HCl?
M  END
>  <Mol_ID> (1,981)
1981

>  <Formula> (1,981)
C2H5NO3R

>  <MolWeight> (1,981)
91.066

>  <Cat> (1,981)
S4989

>  <Name> (1,981)
AOA hemihydrochloride

>  <Synonyms> (1,981)
Carboxymethoxylamine hemihydrochloride, AOAA hemihydrochloride, AOA hemihydrochloride

>  <Target> (1,981)
Transferase

>  <Form> (1,981)
hemihydrochloride

>  <CAS> (1,981)
2921-14-4

>  <URL> (1,981)
http://selleckchem.com/products/aminooxyacetic-acid-hemihydrochloride.html

$$$$
S4990 TBHQ.cdx
csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8386    1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    3.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    1.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    3.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    3.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    3.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,982)
1982

>  <Formula> (1,982)
C10H14O2

>  <MolWeight> (1,982)
166.21696

>  <Cat> (1,982)
S4990

>  <Name> (1,982)
TBHQ

>  <Synonyms> (1,982)
Tert-butylhydroquinone

>  <Target> (1,982)
Nrf2

>  <Form> (1,982)
free base

>  <CAS> (1,982)
1948-33-0

>  <URL> (1,982)
http://selleckchem.com/products/tbhq.html

$$$$
S5023 Nadolol.cdx
csChFnd80/03291913072D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4557    5.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557    7.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    5.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    5.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    8.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    8.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    3.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9037    5.9835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9037    7.3835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    7.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    3.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1337    5.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1337    8.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    1.8153    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6145    1.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496    1.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011    1.8390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9835    1.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1500    0.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6833    2.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  1  0  0  0
  9 10  1  0  0  0  0
 10 14  1  1  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,983)
1983

>  <Formula> (1,983)
C17H27NO4

>  <MolWeight> (1,983)
309.40058

>  <Cat> (1,983)
S5023

>  <Name> (1,983)
Nadolol

>  <Synonyms> (1,983)
Corgard, Solgol, Anabet

>  <Target> (1,983)
Androgen Receptor

>  <Form> (1,983)
free base

>  <CAS> (1,983)
42200-33-9

>  <URL> (1,983)
http://selleckchem.com/products/nadolol.html

$$$$
S3776 Sophoricoside.cdx
csChFnd80/03291913072D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6274    2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    4.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    4.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    0.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0340    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2487    2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543    2.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2510    0.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6639    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6657    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    0.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0934    0.7203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3279    0.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0972    2.1350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5054    0.7321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3496    2.8089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8848    2.8349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5170    2.1165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7177    0.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3496    4.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7294    2.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9350    0.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  1  0  0  0
 24 27  1  0  0  0  0
 24 28  1  6  0  0  0
 25 29  1  6  0  0  0
 25 27  1  0  0  0  0
 27 30  1  1  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,984)
1984

>  <Formula> (1,984)
C21H20O10

>  <MolWeight> (1,984)
432.3775

>  <Cat> (1,984)
S3776

>  <Name> (1,984)
Sophoricoside

>  <Synonyms> (1,984)
N/A

>  <Target> (1,984)
Immunology & Inflammation related

>  <CAS> (1,984)
152-95-4

>  <URL> (1,984)
http://selleckchem.com/products/sophoricoside.html

$$$$
S4834 Propantheline bromide.cdx
csChFnd80/03291913072D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.6285    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285    4.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146    4.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    6.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    7.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    8.4008    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6515    8.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4515    8.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    9.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515    7.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515    9.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1515    9.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1515    7.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8603    7.0402    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,985)
1985

>  <Formula> (1,985)
C23H30BrNO3

>  <MolWeight> (1,985)
448.3932

>  <Cat> (1,985)
S4834

>  <Name> (1,985)
Propantheline bromide

>  <Synonyms> (1,985)
Pro-Banthine, Neometantyl, Neopepulsan

>  <Target> (1,985)
AChR

>  <Form> (1,985)
bromide 

>  <CAS> (1,985)
50-34-0

>  <URL> (1,985)
http://selleckchem.com/products/propantheline-bromide.html

$$$$
S4877 Eperisone hydrochloride.cdx
csChFnd80/03291913072D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.8592    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655    2.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472    2.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2946    2.1366    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0655    4.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5066    2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2946    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7126    2.1251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7126    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9247    2.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9247    0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8730    4.6882    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,986)
1986

>  <Formula> (1,986)
C17H26ClNO

>  <MolWeight> (1,986)
295.84744

>  <Cat> (1,986)
S4877

>  <Name> (1,986)
Eperisone hydrochloride

>  <Synonyms> (1,986)
N/A

>  <Target> (1,986)
Others

>  <Form> (1,986)
hydrochloride 

>  <CAS> (1,986)
56839-43-1

>  <URL> (1,986)
http://selleckchem.com/products/eperisone-hydrochloride.html

$$$$
S4878 Neticonazole Hydrochloride.cdx
csChFnd80/03291913072D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.0922    6.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    6.6168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098    4.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358    4.9465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    4.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607    4.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    2.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731    4.2465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731    2.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0855    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2980    2.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5104    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7228    2.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9353    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0855    4.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8843    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5  6  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,987)
1987

>  <Formula> (1,987)
C17H23ClN2OS

>  <MolWeight> (1,987)
338.89532

>  <Cat> (1,987)
S4878

>  <Name> (1,987)
Neticonazole Hydrochloride

>  <Synonyms> (1,987)
N/A

>  <Target> (1,987)
Anti-infection

>  <Form> (1,987)
hydrochloride 

>  <CAS> (1,987)
130773-02-3

>  <URL> (1,987)
http://selleckchem.com/products/neticonazole-hydrochloride.html

$$$$
S4991 Valpromide.cdx
csChFnd80/03291913072D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.7912    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    1.2122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    3.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,988)
1988

>  <Formula> (1,988)
C8H17NO

>  <MolWeight> (1,988)
143.22668

>  <Cat> (1,988)
S4991

>  <Name> (1,988)
Valpromide

>  <Synonyms> (1,988)
Depamide, Dipropylacetamide, 2-propylpentanamide

>  <Target> (1,988)
Others

>  <Form> (1,988)
free base

>  <CAS> (1,988)
2430-27-5

>  <URL> (1,988)
http://selleckchem.com/products/valpromide.html

$$$$
S4994 Methylcobalamin.cdx
csChFnd80/03291913072D

 93100  0  0  0  0  0  0  0  0999 V2000
    4.5613   14.4527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5613   13.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6915   15.5552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8965   14.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366   13.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828   12.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9370   12.7434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   16.7181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5084   14.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231   16.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561   16.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503   14.2301    0.0000 Co  0  3  0  0  0  0  0  0  0  0  0  0
    4.6321   10.8926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4275   11.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572   11.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3793   18.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161   15.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9686   17.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5362   13.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    9.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9457    9.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   12.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0243   18.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111   15.1909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284   17.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2632   16.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8169   18.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670    8.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.6817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   13.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,989)
1989

>  <Formula> (1,989)
C63H91CoN13O14P

>  <MolWeight> (1,989)
1344.382301

>  <Cat> (1,989)
S4994

>  <Name> (1,989)
Methylcobalamin

>  <Synonyms> (1,989)
Mecobalamin, Vancomin, Methycobal, Cobametin

>  <Target> (1,989)
Vitamin

>  <Form> (1,989)
inner salt

>  <CAS> (1,989)
13422-55-4

>  <URL> (1,989)
http://selleckchem.com/products/methylcobalamin.html

$$$$
S4836 Nilutamide.cdx
csChFnd80/03291913072D

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    3.6535    2.5478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,990)
1990

>  <Formula> (1,990)
C12H10F3N3O4

>  <MolWeight> (1,990)
317.2207096

>  <Cat> (1,990)
S4836

>  <Name> (1,990)
Nilutamide

>  <Synonyms> (1,990)
RU23908

>  <Target> (1,990)
Androgen Receptor

>  <CAS> (1,990)
63612-50-0

>  <URL> (1,990)
http://selleckchem.com/products/nilutamide.html

$$$$
S4837 Ibudilast.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (1,991)
1991

>  <Formula> (1,991)
C14H18N2O

>  <MolWeight> (1,991)
230.30552

>  <Cat> (1,991)
S4837

>  <Name> (1,991)
Ibudilast

>  <Synonyms> (1,991)
KC-404, AV411, MN166

>  <Target> (1,991)
PDE

>  <Form> (1,991)
free base

>  <CAS> (1,991)
50847-11-5

>  <URL> (1,991)
http://selleckchem.com/products/Ibudilast.html

$$$$
S4848 Dalbavancin.cdx
csChFnd80/03291913072D

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 68 22  1  0  0  0  0
 44 22  2  0  0  0  0
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 33 24  2  0  0  0  0
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 56 26  1  0  0  0  0
 74 26  2  0  0  0  0
 27 92  1  1  0  0  0
 38 27  1  0  0  0  0
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 59 37  2  0  0  0  0
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 39 58  1  0  0  0  0
 53 40  2  0  0  0  0
 93 40  1  0  0  0  0
 41104  1  1  0  0  0
 77 42  1  0  0  0  0
 51 43  1  0  0  0  0
 43 97  1  6  0  0  0
 44 46  1  0  0  0  0
 78 46  2  0  0  0  0
 81 47  2  0  0  0  0
 99 47  1  0  0  0  0
 48 54  1  0  0  0  0
 60 48  1  0  0  0  0
 85 49  1  0  0  0  0
 69 50  1  0  0  0  0
 66 51  2  0  0  0  0
 79 51  1  0  0  0  0
 82 52  2  0  0  0  0
 89 52  1  0  0  0  0
100 53  1  0  0  0  0
 61 53  1  0  0  0  0
 54 63  1  0  0  0  0
 61 54  2  0  0  0  0
 55 56  1  0  0  0  0
 55 80  2  0  0  0  0
 67 55  1  0  0  0  0
 56 94  1  6  0  0  0
 58 83  1  0  0  0  0
 58 64  2  0  0  0  0
 65 60  1  0  0  0  0
 84 60  2  0  0  0  0
 62 75  1  0  0  0  0
 64 66  1  0  0  0  0
 98 64  1  0  0  0  0
 67 65  2  0  0  0  0
102 65  1  0  0  0  0
103 68  1  0  0  0  0
 87 68  2  0  0  0  0
 86 69  2  0  0  0  0
112 69  1  0  0  0  0
 75 70  2  0  0  0  0
105 75  1  0  0  0  0
 77 96  1  0  0  0  0
 87 78  1  0  0  0  0
 83 79  2  0  0  0  0
 80 84  1  0  0  0  0
106 85  2  0  0  0  0
107 85  1  0  0  0  0
113 89  1  0  0  0  0
115 94  1  0  0  0  0
 96109  1  0  0  0  0
108 96  2  0  0  0  0
101114  1  0  0  0  0
116101  1  0  0  0  0
117101  1  0  0  0  0
111104  1  0  0  0  0
108106  1  0  0  0  0
109107  2  0  0  0  0
110113  1  0  0  0  0
114110  1  0  0  0  0
119112  1  0  0  0  0
118120  1  0  0  0  0
126118  1  0  0  0  0
127118  1  0  0  0  0
124119  1  0  0  0  0
120121  1  0  0  0  0
121125  1  0  0  0  0
122123  1  0  0  0  0
125122  1  0  0  0  0
123124  1  0  0  0  0
 17128  2  0  0  0  0
M  END
>  <Mol_ID> (1,992)
1992

>  <Formula> (1,992)
C88H100Cl2N10O28

>  <MolWeight> (1,992)
1816.6918

>  <Cat> (1,992)
S4848

>  <Name> (1,992)
Dalbavancin

>  <Synonyms> (1,992)
zeven

>  <Target> (1,992)
Anti-infection

>  <Form> (1,992)
free base

>  <CAS> (1,992)
171500-79-1

>  <URL> (1,992)
http://selleckchem.com/products/dalbavancin.html

$$$$
S4852 Gadopentetate Dimeglumine.cdx
csChFnd80/03291913072D

 54 53  0  0  0  0  0  0  0  0999 V2000
   16.1687    6.3350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3812    7.0350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9563    7.0350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1687    4.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5936    6.3350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3812    8.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7439    6.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9563    8.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8060    7.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5936    4.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5314    7.0350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0185    6.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3190    6.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0223    4.0541    0.0000 Gd  0  0  0  0  0  0  0  0  0  0  0  0
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    3.4039    2.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9085    1.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634    5.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1717    7.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4039    0.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607    5.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9767    5.1103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    2.2288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242    6.0787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    4.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8793    5.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9767    3.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082    2.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607    7.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1717    1.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242    7.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2398    1.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082    0.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219    7.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902    8.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3087    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5212    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0963    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3087    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7336    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5212    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8839    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0963    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9460    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7336    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6714    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1585    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
 37 40  1  0  0  0  0
 37 41  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  6  0  0  0
 43 46  1  0  0  0  0
 43 47  1  6  0  0  0
 44 48  1  0  0  0  0
 44 49  1  6  0  0  0
 46 50  1  0  0  0  0
 46 51  1  1  0  0  0
 48 52  1  0  0  0  0
 50 53  1  0  0  0  0
 52 54  1  0  0  0  0
M  END
>  <Mol_ID> (1,993)
1993

>  <Formula> (1,993)
C28H54GdN5O20

>  <MolWeight> (1,993)
937.99986

>  <Cat> (1,993)
S4852

>  <Name> (1,993)
Gadopentetate Dimeglumine

>  <Synonyms> (1,993)
Gadopentetic acid dimeglumine, Gd-DTPA, Meglumine gadopentetate

>  <Target> (1,993)
Others

>  <Form> (1,993)
dimeglumine salt

>  <CAS> (1,993)
86050-77-3

>  <URL> (1,993)
http://selleckchem.com/products/gadopentetate-dimeglumine.html

$$$$
S4856 Iproniazid.cdx
csChFnd80/03291913072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2155    2.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    4.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    4.9319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202    4.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093    4.2504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    4.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    6.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,994)
1994

>  <Formula> (1,994)
C9H13N3O

>  <MolWeight> (1,994)
179.21902

>  <Cat> (1,994)
S4856

>  <Name> (1,994)
Iproniazid

>  <Synonyms> (1,994)
Marsilid, Iprazid

>  <Target> (1,994)
MAO

>  <Form> (1,994)
free base

>  <CAS> (1,994)
54-92-2

>  <URL> (1,994)
http://selleckchem.com/products/Iproniazid.html

$$$$
S4931 Propiverine hydrochloride.cdx
csChFnd80/03291913072D

 28 29  0  0  0  0  0  0  0  0999 V2000
    7.3099    3.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223    4.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6099    5.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    3.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0099    2.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7058    3.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223    6.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3056    6.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2086    5.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    3.9747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    1.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4099    2.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7454    6.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6079    7.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5091    6.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726    3.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1099    1.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2078    7.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397    3.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099    1.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    3.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517    1.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    1.8658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5481    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,995)
1995

>  <Formula> (1,995)
C23H30ClNO3

>  <MolWeight> (1,995)
403.9422

>  <Cat> (1,995)
S4931

>  <Name> (1,995)
Propiverine hydrochloride

>  <Synonyms> (1,995)
N/A

>  <Target> (1,995)
Others

>  <CAS> (1,995)
54556-98-8

>  <URL> (1,995)
http://selleckchem.com/products/propiverine-hydrochloride.html

$$$$
S4932 Proxyphylline.cdx
csChFnd80/03291913072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6401    3.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    3.9565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    1.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9910    1.6915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7905    2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3608    5.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    5.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    2.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7265    5.6013    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.3825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7164    4.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    6.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,996)
1996

>  <Formula> (1,996)
C10H14N4O3

>  <MolWeight> (1,996)
238.24316

>  <Cat> (1,996)
S4932

>  <Name> (1,996)
Proxyphylline

>  <Synonyms> (1,996)
Monophylline, Spasmolysin

>  <Target> (1,996)
Adenosine Receptor

>  <Form> (1,996)
free base

>  <CAS> (1,996)
603-00-9

>  <URL> (1,996)
http://selleckchem.com/products/proxyphylline.html

$$$$
S5006 Teprenone.cdx
csChFnd80/03291913072D

 24 23  0  0  0  0  0  0  0  0999 V2000
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,997)
1997

>  <Formula> (1,997)
C23H38O

>  <MolWeight> (1,997)
330.54722

>  <Cat> (1,997)
S5006

>  <Name> (1,997)
Teprenone

>  <Synonyms> (1,997)
geranylgeranylacetone, Tetraprenylacetone

>  <Target> (1,997)
Others

>  <CAS> (1,997)
6809-52-5

>  <URL> (1,997)
http://selleckchem.com/products/teprenone.html

$$$$
S5012 Octenidine Dihydrochloride.cdx
csChFnd80/03291913072D

 42 41  0  0  0  0  0  0  0  0999 V2000
   12.6204    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6204    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4079    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8328    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4079    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1955    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0452    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1955    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2577    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9830    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4701    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7706    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6825    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7706    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8950    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1074    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3198    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5323    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7447    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9571    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1696    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9571    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3820    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1696    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3820    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5945    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.8069    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8069    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0193    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0193    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2318    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2318    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4442    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4442    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   25.4342    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   25.4342    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,998)
1998

>  <Formula> (1,998)
C36H64Cl2N4

>  <MolWeight> (1,998)
623.82616

>  <Cat> (1,998)
S5012

>  <Name> (1,998)
Octenidine Dihydrochloride

>  <Synonyms> (1,998)
N/A

>  <Target> (1,998)
Anti-infection

>  <CAS> (1,998)
70775-75-6

>  <URL> (1,998)
http://selleckchem.com/products/octenidine-ihydrochloride.html

$$$$
S5013 Ioversol.cdx
csChFnd80/03291913072D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    4.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0750    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0699    4.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    4.8246    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2572    2.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0750    0.6939    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    4.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0699    6.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4697    2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4676    4.8681    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2850    6.9377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601    6.9345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6833    2.7867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4697    0.6873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4988    6.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8963    2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7106    6.9365    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1084    2.7862    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9233    6.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7106    8.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3210    2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1084    4.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1356    6.9362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5335    2.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 14  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  0  0  0  0
 16 23  2  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,999)
1999

>  <Formula> (1,999)
C18H24I3N3O9

>  <MolWeight> (1,999)
807.11127

>  <Cat> (1,999)
S5013

>  <Name> (1,999)
Ioversol

>  <Synonyms> (1,999)
N/A

>  <Target> (1,999)
Others

>  <CAS> (1,999)
87771-40-2

>  <URL> (1,999)
http://selleckchem.com/products/lversol.html

$$$$
S5014 Crisaborole (AN2728).cdx
csChFnd80/03291913072D

 19 21  0  0  0  0  0  0  0  0999 V2000
   11.0310    1.3314    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   11.8540    2.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4637    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    3.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  2  0  0  0  0
  4  6  2  0  0  0  0
  1 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 12  1  0  0  0  0
 18 19  3  0  0  0  0
 15 18  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,000)
2000

>  <Formula> (2,000)
C14H10BNO3

>  <MolWeight> (2,000)
251.0451

>  <Cat> (2,000)
S5014

>  <Name> (2,000)
Crisaborole (AN2728)

>  <Synonyms> (2,000)
N/A

>  <Target> (2,000)
PDE

>  <Form> (2,000)
free base

>  <CAS> (2,000)
906673-24-3

>  <URL> (2,000)
http://selleckchem.com/products/crisaborole-an2728.html

$$$$
S4849 Levocetirizine Dihydrochloride.cdx
csChFnd80/03291913072D

 29 29  0  0  0  0  0  0  0  0999 V2000
   22.1836    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9712    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1836    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3960    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7587    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5463    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3339    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1214    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1214    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9090    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9090    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4841    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4841    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4841    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0593    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0593    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6344    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.1035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.1035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 15  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  1  0  0  0  0
 14 21  1  0  0  0  0
 14 11  1  0  0  0  0
  7  8  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,001)
2001

>  <Formula> (2,001)
C21H27Cl3N2O3

>  <MolWeight> (2,001)
461.80968

>  <Cat> (2,001)
S4849

>  <Name> (2,001)
Levocetirizine Dihydrochloride

>  <Synonyms> (2,001)
Xyzal Dihydrochloride, (-)-Cetirizine Dihydrochloride

>  <Target> (2,001)
Histamine Receptor

>  <Form> (2,001)
dihydrochloride 

>  <CAS> (2,001)
130018-87-0

>  <URL> (2,001)
http://selleckchem.com/products/levocetirizine-dihydrochloride.html

$$$$
S4858 Tryptophol.cdx
csChFnd80/03291913072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4383    2.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602    0.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790    3.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017    0.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471    4.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735    5.4889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,002)
2002

>  <Formula> (2,002)
C10H11NO

>  <MolWeight> (2,002)
161.20044

>  <Cat> (2,002)
S4858

>  <Name> (2,002)
Tryptophol

>  <Synonyms> (2,002)
Indole-3-ethanol

>  <Target> (2,002)
Others

>  <CAS> (2,002)
526-55-6

>  <URL> (2,002)
http://selleckchem.com/products/tryptophol.html

$$$$
S4859 TriacetonaMine.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.5912    0.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1823    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2824    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    4.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (2,003)
2003

>  <Formula> (2,003)
C9H17NO

>  <MolWeight> (2,003)
155.23738

>  <Cat> (2,003)
S4859

>  <Name> (2,003)
TriacetonaMine

>  <Synonyms> (2,003)
2,2,6,6-Tetramethyl-4-piperidinone; tempidon; tmpone; Odoratine; Vincubine

>  <Target> (2,003)
Others

>  <Form> (2,003)
free base

>  <CAS> (2,003)
826-36-8

>  <URL> (2,003)
http://selleckchem.com/products/triacetonamine.html

$$$$
S4863 4-Hydroxyphenylacetic acid.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6234    2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513    0.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317    2.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    2.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    2.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458    2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2595    2.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458    0.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,004)
2004

>  <Formula> (2,004)
C8H8O3

>  <MolWeight> (2,004)
152.14732

>  <Cat> (2,004)
S4863

>  <Name> (2,004)
4-Hydroxyphenylacetic acid

>  <Synonyms> (2,004)
p-Hydroxyphenylacetic acid, parahydroxy phenylacetate

>  <Target> (2,004)
Others

>  <Form> (2,004)
free base

>  <CAS> (2,004)
156-38-7

>  <URL> (2,004)
http://selleckchem.com/products/4-hydroxyphenylacetic-acid.html

$$$$
S4864 2-Furoic acid.cdx
csChFnd80/03291913072D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.1625    1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625    1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302    2.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400    0.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    0.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <Mol_ID> (2,005)
2005

>  <Formula> (2,005)
C5H4O3

>  <MolWeight> (2,005)
112.08346

>  <Cat> (2,005)
S4864

>  <Name> (2,005)
2-Furoic acid

>  <Synonyms> (2,005)
2-Furancarboxylic acid, Pyromucic acid, 2-Carboxyfuran, ¦Á-furancarboxylic acid, ¦Á-furoic acid

>  <Target> (2,005)
Others

>  <Form> (2,005)
free base

>  <CAS> (2,005)
88-14-2

>  <URL> (2,005)
http://selleckchem.com/products/2-furoic-acid.html

$$$$
S4868 Xanthinol Nicotinate.cdx
csChFnd80/03291913072D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6398    3.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697    3.9418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780    1.6766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7967    2.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975    5.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    3.4956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7658    5.5709    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    1.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1233    6.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7064    4.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742    7.2918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8317    8.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4678    6.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1826    9.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5401   10.3663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6655    2.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9655    1.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9655    3.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0655    2.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    1.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    3.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7655    1.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7655    3.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8655    2.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,006)
2006

>  <Formula> (2,006)
C19H26N6O6

>  <MolWeight> (2,006)
434.44634

>  <Cat> (2,006)
S4868

>  <Name> (2,006)
Xanthinol Nicotinate

>  <Synonyms> (2,006)
Complamin, Angioamin

>  <Target> (2,006)
Others

>  <CAS> (2,006)
437-74-1

>  <URL> (2,006)
http://selleckchem.com/products/xanthinol-nicotinate.html

$$$$
S4876 Robenidine Hydrochoride.cdx
csChFnd80/03291913072D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6176    3.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176    4.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420    2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    5.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894    3.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    3.1173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894    4.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    2.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1885    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4735    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7189    2.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4735    4.5518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9712    3.1173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1888    2.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4342    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4342    4.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6587    2.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6236    5.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8831    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8831    4.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0657    5.2236    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2538    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,007)
2007

>  <Formula> (2,007)
C15H14Cl3N5

>  <MolWeight> (2,007)
370.66416

>  <Cat> (2,007)
S4876

>  <Name> (2,007)
Robenidine Hydrochoride

>  <Synonyms> (2,007)
Dexium, Nugatex, Rasexinium, Toraxine

>  <Target> (2,007)
Anti-infection

>  <Form> (2,007)
hydrochloride 

>  <CAS> (2,007)
25875-50-7

>  <URL> (2,007)
http://selleckchem.com/products/robenidine-hydrochoride.html

$$$$
S4881 Calcium Dobesilate.cdx
csChFnd80/03291913072D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4299    4.2391    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    2.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    4.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    5.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8312    4.2391    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6354    2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    2.8343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9807    4.3344    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 11  2  0  0  0  0
A   13
?0.5Ca2+?
M  END
>  <Mol_ID> (2,008)
2008

>  <Formula> (2,008)
C6H5O5RS-

>  <MolWeight> (2,008)
189.1659

>  <Cat> (2,008)
S4881

>  <Name> (2,008)
Calcium Dobesilate

>  <Synonyms> (2,008)
calcium dihydroxy-2,5-benzenesulfonate

>  <Target> (2,008)
Others

>  <CAS> (2,008)
20123-80-2

>  <URL> (2,008)
http://selleckchem.com/products/calcium-dobesilate.html

$$$$
S4892 Phenibut.cdx
csChFnd80/03291913072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    4.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    4.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    4.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,009)
2009

>  <Formula> (2,009)
C10H13NO2

>  <MolWeight> (2,009)
179.21572

>  <Cat> (2,009)
S4892

>  <Name> (2,009)
Phenibut

>  <Synonyms> (2,009)
Aminophenylbutyric acid, Fenibut, Fenigam, Phenigam, Phenybut, PhGABA, ¦Â-Phenyl-¦Ã-aminobutyric acid

>  <Target> (2,009)
GABA Receptor

>  <Form> (2,009)
free base

>  <CAS> (2,009)
1078-21-3

>  <URL> (2,009)
http://selleckchem.com/products/phenibut.html

$$$$
S4940 Maltol.cdx
csChFnd80/03291913072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4239    2.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,010)
2010

>  <Formula> (2,010)
C6H6O3

>  <MolWeight> (2,010)
126.11004

>  <Cat> (2,010)
S4940

>  <Name> (2,010)
Maltol

>  <Synonyms> (2,010)
Larixinic acid, Palatone, Veltol

>  <Target> (2,010)
Others

>  <CAS> (2,010)
118-71-8

>  <URL> (2,010)
http://selleckchem.com/products/maltol.html

$$$$
S4943 Isovanillin.cdx
csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8325    3.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    2.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0364    4.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    3.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0195    5.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    1.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2529    3.5460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,011)
2011

>  <Formula> (2,011)
C8H8O3

>  <MolWeight> (2,011)
152.14732

>  <Cat> (2,011)
s4943

>  <Name> (2,011)
Isovanillin

>  <Synonyms> (2,011)
5-Formylguaiacol, 3-Hydroxy-p-anisaldehyde, 3-Hydroxy-4-methoxybenzaldehyde

>  <Target> (2,011)
Others

>  <Form> (2,011)
free base

>  <CAS> (2,011)
621-59-0

>  <URL> (2,011)
http://selleckchem.com/products/lsovanillin.html

$$$$
S4952 Fumaric acid.cdx
csChFnd80/03291913072D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (2,012)
2012

>  <Formula> (2,012)
C4H4O4

>  <MolWeight> (2,012)
116.07216

>  <Cat> (2,012)
S4952

>  <Name> (2,012)
Fumaric acid

>  <Synonyms> (2,012)
2-Butenedioic acid, Trans-Butenedioic acid, Allomaleic acid, Boletic acid, Donitic acid, Lichenic aci

>  <Target> (2,012)
Others

>  <Form> (2,012)
free base

>  <CAS> (2,012)
110-17-8

>  <URL> (2,012)
http://selleckchem.com/products/fumaric-acid.html

$$$$
S4953 Usnic acid.cdx
csChFnd80/03291913072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0222    2.1098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6216    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6633    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218    4.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2225    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264    2.1163    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2721    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    0.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445    1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    3.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    5.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6395    4.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445    0.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    6.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    6.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,013)
2013

>  <Formula> (2,013)
C18H16O7

>  <MolWeight> (2,013)
344.31544

>  <Cat> (2,013)
S4953

>  <Name> (2,013)
Usnic acid

>  <Synonyms> (2,013)
Usniacin

>  <Target> (2,013)
Others

>  <Form> (2,013)
free base

>  <CAS> (2,013)
125-46-2

>  <URL> (2,013)
http://selleckchem.com/products/usnic-acid.html

$$$$
S4969 Tropine.cdx
csChFnd80/03291913072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.6508    2.7667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1302    4.0598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367    1.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302    1.4029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8644    5.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    1.3355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    0.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038    0.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782    3.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  1  0  0  0
  7 10  1  6  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,014)
2014

>  <Formula> (2,014)
C8H15NO

>  <MolWeight> (2,014)
141.2108

>  <Cat> (2,014)
S4969

>  <Name> (2,014)
Tropine

>  <Synonyms> (2,014)
Pseudotropine, 3alpha-Tropanol

>  <Target> (2,014)
Others

>  <Form> (2,014)
free base

>  <CAS> (2,014)
120-29-6

>  <URL> (2,014)
http://selleckchem.com/products/tropine.html

$$$$
S2501 Pyrantel pamoate.cdx
csChFnd80/03291913072D

 43 47  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 12  1  0  0  0  0
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 21 14  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  8 25  1  0  0  0  0
 17 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 32 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
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 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 39  1  0  0  0  0
M  END
>  <Mol_ID> (2,015)
2015

>  <Formula> (2,015)
C34H30N2O6S

>  <MolWeight> (2,015)
594.6768

>  <Cat> (2,015)
S2501

>  <Name> (2,015)
Pyrantel Pamoate 

>  <Synonyms> (2,015)
Pyrantel Embonate

>  <Target> (2,015)
Anti-infection

>  <Form> (2,015)
salt

>  <CAS> (2,015)
22204-24-6

>  <URL> (2,015)
http://selleckchem.com/products/Pyrantel-pamoate(Pyrantel-embonate).html

$$$$
S3832 Euphorbiasteroid.cdx
csChFnd80/03291913072D

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   13.2701    1.2361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    3.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0636    5.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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 13  1  1  0  0  0  0
  1 16  1  1  0  0  0
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  3  9  1  0  0  0  0
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 20  5  1  0  0  0  0
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 14  6  1  0  0  0  0
 21  6  1  0  0  0  0
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  8 17  1  1  0  0  0
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 11 14  1  0  0  0  0
 31 12  1  0  0  0  0
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 15 33  1  1  0  0  0
 22 16  1  0  0  0  0
 19 17  1  0  0  0  0
 23 18  1  0  0  0  0
 25 19  2  0  0  0  0
 28 19  1  0  0  0  0
 20 21  1  0  0  0  0
 26 22  2  0  0  0  0
 35 22  1  0  0  0  0
 27 23  2  0  0  0  0
 34 23  1  0  0  0  0
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 36 32  2  0  0  0  0
 37 32  1  0  0  0  0
 39 36  1  0  0  0  0
 38 37  2  0  0  0  0
 40 38  1  0  0  0  0
 40 39  2  0  0  0  0
M  END
>  <Mol_ID> (2,016)
2016

>  <Formula> (2,016)
C32H40O8

>  <MolWeight> (2,016)
552.6552

>  <Cat> (2,016)
S3832

>  <Name> (2,016)
Euphorbiasteroid

>  <Synonyms> (2,016)
Euphorbia factor L1

>  <Target> (2,016)
Others

>  <Form> (2,016)
free base

>  <CAS> (2,016)
28649-59-4

>  <URL> (2,016)
http://selleckchem.com/products/euphorbiasteroid.html

$$$$
S4815 L-Cysteine HCL.cdx
csChFnd80/03291913072D

  8  6  0  0  0  0  0  0  0  0999 V2000
    2.4142    1.5948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6264    2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    0.2008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    1.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    3.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0024    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,017)
2017

>  <Formula> (2,017)
C3H8ClNO2S

>  <MolWeight> (2,017)
157.61912

>  <Cat> (2,017)
S4815

>  <Name> (2,017)
L-Cysteine HCl

>  <Synonyms> (2,017)
N/A

>  <Target> (2,017)
Others

>  <Form> (2,017)
hydrochloride 

>  <CAS> (2,017)
52-89-1

>  <URL> (2,017)
http://selleckchem.com/products/l-cysteine-hcl.html

$$$$
S4816 Diatrizoate sodium.cdx
csChFnd80/03291913072D

 21 20  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2212    6.3392    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,018)
2018

>  <Formula> (2,018)
C11H8I3N2NaO4

>  <MolWeight> (2,018)
635.8954

>  <Cat> (2,018)
S4816

>  <Name> (2,018)
Diatrizoate sodium

>  <Synonyms> (2,018)
amidotrizoate sodium, Hypaque sodium, Triombrin

>  <Target> (2,018)
Others

>  <CAS> (2,018)
737-31-5

>  <URL> (2,018)
http://selleckchem.com/products/diatrizoate-sodium.html

$$$$
S4830 Maltose.cdx
csChFnd80/03291913072D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4892    4.2666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4892    5.6663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    3.6004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6903    6.3597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6696    2.0610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2204    2.1836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970    5.6630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6903    7.7663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3888    1.3929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8820    1.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1123    6.3646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8970    4.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749    8.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998    8.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    2.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3233    5.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123    7.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611    7.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3233    4.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    6.7220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
  7 13  1  6  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  1  0  0  0
 10 16  1  0  0  0  0
 10 17  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  1  0  0  0
 16 21  1  0  0  0  0
 19 22  2  0  0  0  0
  5 23  1  1  0  0  0
 11 24  1  1  0  0  0
M  END
>  <Mol_ID> (2,019)
2019

>  <Formula> (2,019)
C12H22O11

>  <MolWeight> (2,019)
342.29648

>  <Cat> (2,019)
S4830

>  <Name> (2,019)
Maltose

>  <Synonyms> (2,019)
maltobiose, malt sugar, Beta-maltose, D-Maltose

>  <Target> (2,019)
Others

>  <Form> (2,019)
free base

>  <CAS> (2,019)
 69-79-4

>  <URL> (2,019)
http://selleckchem.com/products/maltose.html

$$$$
S4831 Piperonyl butoxide.cdx
csChFnd80/03291913072D

 24 25  0  0  0  0  0  0  0  0999 V2000
   16.9679    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9679    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7533    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2878    2.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7582    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3144    0.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1236    1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5416    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3348    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3414    0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    2.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1395    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9218    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,020)
2020

>  <Formula> (2,020)
C19H30O5

>  <MolWeight> (2,020)
338.4385

>  <Cat> (2,020)
S4831

>  <Name> (2,020)
Piperonyl butoxide

>  <Synonyms> (2,020)
Butacide, Ethanol butoxide, Pyrenone 606

>  <Target> (2,020)
Others

>  <CAS> (2,020)
18693

>  <URL> (2,020)
http://selleckchem.com/products/piperonyl-butoxide.html

$$$$
S4832 Tolmetin.cdx
csChFnd80/03291913072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.2409    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533    1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0943    3.5143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614    1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264    3.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1327    4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281    2.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8976    1.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634    3.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1505    5.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0969    2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8933    4.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    5.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0969    3.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048    6.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3185    4.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,021)
2021

>  <Formula> (2,021)
C15H15NO3

>  <MolWeight> (2,021)
257.2845

>  <Cat> (2,021)
S4832

>  <Name> (2,021)
Tolmetin

>  <Synonyms> (2,021)
Tolectin

>  <Target> (2,021)
Immunology & Inflammation related

>  <Form> (2,021)
free base

>  <CAS> (2,021)
26171-23-3

>  <URL> (2,021)
http://selleckchem.com/products/tolmetin.html

$$$$
S4835 Aceclofenac.cdx
csChFnd80/03291913072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (2,022)
2022

>  <Formula> (2,022)
C16H13Cl2NO4

>  <MolWeight> (2,022)
354.18472

>  <Cat> (2,022)
S4835

>  <Name> (2,022)
Aceclofenac

>  <Synonyms> (2,022)
Preservex, Airtal

>  <Target> (2,022)
Immunology & Inflammation related

>  <Form> (2,022)
free base

>  <CAS> (2,022)
89796-99-6

>  <URL> (2,022)
http://selleckchem.com/products/aceclofenac.html

$$$$
S4839 Mosapride.cdx
csChFnd80/03291913072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6390    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    4.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    2.0998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    5.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4041    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    4.2041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647    6.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4883    2.0999    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4883    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    1.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7003    4.2006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9127    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7003    5.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9129    6.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    5.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9129    7.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3378    6.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1254    8.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3378    7.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5502    8.4008    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,023)
2023

>  <Formula> (2,023)
C21H25ClFN3O3

>  <MolWeight> (2,023)
421.8929032

>  <Cat> (2,023)
S4839

>  <Name> (2,023)
Mosapride

>  <Synonyms> (2,023)
N/A

>  <Target> (2,023)
5-HT Receptor

>  <CAS> (2,023)
112885-41-3

>  <URL> (2,023)
http://selleckchem.com/products/mosapride.html

$$$$
S4860 Indole-3-carboxylic acid.cdx
csChFnd80/03291913072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4258    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7576    2.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561    0.2657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5797    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911    3.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5557    4.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2550    4.9031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,024)
2024

>  <Formula> (2,024)
C9H7NO2

>  <MolWeight> (2,024)
161.15738

>  <Cat> (2,024)
S4860

>  <Name> (2,024)
Indole-3-carboxylic acid

>  <Synonyms> (2,024)
3-Indoleformic acid, 3-Carboxyindole, ¦Â-Indolylcarboxylic acid, 3-indolecarboxylate, 3-indoleformate

>  <Target> (2,024)
Others

>  <CAS> (2,024)
771-50-6

>  <URL> (2,024)
http://selleckchem.com/products/indole-carboxylic-acid.html

$$$$
S4861 Oxindole.cdx
csChFnd80/03291913072D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4520    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822    2.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    0.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015    1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0015    1.3910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,025)
2025

>  <Formula> (2,025)
C8H7NO

>  <MolWeight> (2,025)
133.14728

>  <Cat> (2,025)
S4861

>  <Name> (2,025)
Oxindole

>  <Synonyms> (2,025)
2-indolone, 2-Oxindole, Indolin-2-one

>  <Target> (2,025)
Others

>  <Form> (2,025)
free base

>  <CAS> (2,025)
59-48-3

>  <URL> (2,025)
http://selleckchem.com/products/oxindole.html

$$$$
S4871 Pyridoxal 5-phosphate monohydrate.cdx
csChFnd80/03291913072D

 18 17  0  0  0  0  0  0  0  0999 V2000
    4.7097    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3470    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    2.8001    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.3470    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825    1.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    3.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4052    1.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139    4.8977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
  6 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,026)
2026

>  <Formula> (2,026)
C8H12NO7P

>  <MolWeight> (2,026)
265.157141

>  <Cat> (2,026)
S4871

>  <Name> (2,026)
Pyridoxal 5-phosphate monohydrate

>  <Synonyms> (2,026)
N/A

>  <Target> (2,026)
Vitamin

>  <Form> (2,026)
hydrate 

>  <CAS> (2,026)
 41468-25-1

>  <URL> (2,026)
http://selleckchem.com/products/pyridoxal-phosphate-monohydrate.html

$$$$
S4874 Cefazedone.cdx
csChFnd80/03291913072D

 33 36  0  0  0  0  0  0  0  0999 V2000
   10.1414    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1414    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3538    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.5663    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514    5.1898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5662    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7786    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5663    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1414    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9911    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    5.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    3.4752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2036    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    5.4550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4824    2.6693    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.3499    0.7076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6946    4.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669    6.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4193    1.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7193    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    6.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8117    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    2.3881    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7248    7.0726    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 26  2  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 30  1  0  0  0  0
 30 33  2  0  0  0  0
M  END
>  <Mol_ID> (2,027)
2027

>  <Formula> (2,027)
C18H15Cl2N5O5S3

>  <MolWeight> (2,027)
548.4432

>  <Cat> (2,027)
S4874

>  <Name> (2,027)
Cefazedone

>  <Synonyms> (2,027)
Refosporen, Cefazedonum 

>  <Target> (2,027)
Anti-infection

>  <Form> (2,027)
free base

>  <CAS> (2,027)
56187-47-4

>  <URL> (2,027)
http://selleckchem.com/products/cefazedone.html

$$$$
S4882 Resorantel.cdx
csChFnd80/03291913072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.2623    2.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4838    2.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2623    0.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374    2.1137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    4.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4838    4.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4943    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    0.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971    0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    4.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    2.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    4.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    2.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    4.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9079    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,028)
2028

>  <Formula> (2,028)
C13H10BrNO3

>  <MolWeight> (2,028)
308.1274

>  <Cat> (2,028)
S4882

>  <Name> (2,028)
Resorantel

>  <Synonyms> (2,028)
N/A

>  <Target> (2,028)
Anti-infection

>  <Form> (2,028)
free base

>  <CAS> (2,028)
20788-07-2

>  <URL> (2,028)
http://selleckchem.com/products/resorantel.html

$$$$
S4884 Trans-Zeatin.cdx
csChFnd80/03291913072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    8.6046    2.5310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4268    1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6032    0.2658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    2.1008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    4.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8 10  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (2,029)
2029

>  <Formula> (2,029)
C10H13N5O

>  <MolWeight> (2,029)
219.24312

>  <Cat> (2,029)
S4884

>  <Name> (2,029)
Trans-Zeatin

>  <Synonyms> (2,029)
(E)-Zeatin

>  <Target> (2,029)
Others

>  <CAS> (2,029)
1637-39-4

>  <URL> (2,029)
http://selleckchem.com/products/trans-zeatin.html

$$$$
S4885 Taurolidine.cdx
csChFnd80/03291913072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.6240    2.1531    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240    0.7652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9751    1.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9861    3.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2065    2.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030    0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1902    0.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570    0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    0.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    2.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    0.6961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    3.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (2,030)
2030

>  <Formula> (2,030)
C7H16N4O4S2

>  <MolWeight> (2,030)
284.35634

>  <Cat> (2,030)
S4885

>  <Name> (2,030)
Taurolidine

>  <Synonyms> (2,030)
Taurolin, Tauroline, Tauroflex

>  <Target> (2,030)
Anti-infection

>  <Form> (2,030)
free base

>  <CAS> (2,030)
19388-87-5

>  <URL> (2,030)
http://selleckchem.com/products/taurolidine.html

$$$$
S4886 Menbutone.cdx
csChFnd80/03291913072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.0532    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2550    0.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    4.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    4.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851    4.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6865    2.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0391    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    6.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8956    2.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    4.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (2,031)
2031

>  <Formula> (2,031)
C15H14O4

>  <MolWeight> (2,031)
258.26926

>  <Cat> (2,031)
S4886

>  <Name> (2,031)
Menbutone

>  <Synonyms> (2,031)
Genabilin, Naftobil, Genabilic acid

>  <Target> (2,031)
Others

>  <CAS> (2,031)
3562-99-0

>  <URL> (2,031)
http://selleckchem.com/products/menbutone.html

$$$$
S4887 Nikethamide.cdx
csChFnd80/03291913072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    4.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,032)
2032

>  <Formula> (2,032)
C10H14N2O

>  <MolWeight> (2,032)
178.23096

>  <Cat> (2,032)
S4887

>  <Name> (2,032)
Nikethamide

>  <Synonyms> (2,032)
Corvin, Anacardone

>  <Target> (2,032)
Others

>  <Form> (2,032)
free base

>  <CAS> (2,032)
59-26-7

>  <URL> (2,032)
http://selleckchem.com/products/nikethamide.html

$$$$
S4893 Cytosine.cdx
csChFnd80/03291913072D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4245    2.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473    0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    4.1994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710    0.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,033)
2033

>  <Formula> (2,033)
C4H5N3O

>  <MolWeight> (2,033)
111.102

>  <Cat> (2,033)
S4893

>  <Name> (2,033)
Cytosine

>  <Synonyms> (2,033)
4-Amino-2-hydroxypyrimidine, Cytosinimine

>  <Target> (2,033)
Others

>  <Form> (2,033)
free base

>  <CAS> (2,033)
71-30-7

>  <URL> (2,033)
http://selleckchem.com/products/cytosine.html

$$$$
S4894 D-Glucurone.cdx
csChFnd80/03291913072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.9968    1.1327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5966    1.1322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1637    2.4636    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2961    3.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4289    2.4641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4642    0.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8196    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    2.4631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3314    1.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407    3.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7603    2.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  1  0  0  0
  1  7  1  6  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  6  0  0  0
  5 12  1  0  0  0  0
M  CFW   6 BOND_GSTEREO 4
M  END
>  <Mol_ID> (2,034)
2034

>  <Formula> (2,034)
C6H8O6

>  <MolWeight> (2,034)
176.12412

>  <Cat> (2,034)
S4894

>  <Name> (2,034)
D-Glucurone

>  <Synonyms> (2,034)
N/A

>  <Target> (2,034)
Others

>  <Form> (2,034)
free base

>  <CAS> (2,034)
32449-92-6

>  <URL> (2,034)
http://selleckchem.com/products/d-glucurone.html

$$$$
S4897 Nortropine Hydrochloride.cdx
csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5867    2.4524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7933    1.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5867    4.9458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    2.4210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8867    3.3974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3209    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270    3.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2730    2.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    1.2528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    4.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5943    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  6  0  0  0
M  END
>  <Mol_ID> (2,035)
2035

>  <Formula> (2,035)
C7H14ClNO

>  <MolWeight> (2,035)
163.64516

>  <Cat> (2,035)
S4897

>  <Name> (2,035)
Nortropine Hydrochloride

>  <Synonyms> (2,035)
Nortropeno Hydrochloride

>  <Target> (2,035)
Others

>  <Form> (2,035)
hydrochloride

>  <CAS> (2,035)
14383-51-8

>  <URL> (2,035)
http://selleckchem.com/products/nortropine-hydrochloride.html

$$$$
S4898 Sulfalozine sodium.cdx
csChFnd80/03291913072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,036)
2036

>  <Formula> (2,036)
C10H9ClN4O2S

>  <MolWeight> (2,036)
284.72206

>  <Cat> (2,036)
S4898

>  <Name> (2,036)
Sulfalozine sodium

>  <Synonyms> (2,036)
sulfaclozine sodium, sulfachlopryrazine sodium

>  <Target> (2,036)
Anti-infection

>  <Form> (2,036)
free base

>  <CAS> (2,036)
102-65-8

>  <URL> (2,036)
http://selleckchem.com/products/sulfalozine-sodium.html

$$$$
S4899 Sulfogaiacol.cdx
csChFnd80/03291913072D

 14 13  0  0  0  0  0  0  0  0999 V2000
    4.2034    1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102    2.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102    0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    1.3967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178    2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136    0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0034    1.3967    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178    3.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220    3.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1563    1.3983    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,037)
2037

>  <Formula> (2,037)
C7H7KO5S

>  <MolWeight> (2,037)
242.29078

>  <Cat> (2,037)
S4899

>  <Name> (2,037)
Sulfogaiacol

>  <Synonyms> (2,037)
guaiacolsulfonate

>  <Target> (2,037)
Others

>  <CAS> (2,037)
1321-14-8

>  <URL> (2,037)
http://selleckchem.com/products/sulfogaiacol.html

$$$$
S4936 Antiarol.cdx
csChFnd80/03291913072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,038)
2038

>  <Formula> (2,038)
C9H12O4

>  <MolWeight> (2,038)
184.18918

>  <Cat> (2,038)
S4936

>  <Name> (2,038)
Antiarol

>  <Synonyms> (2,038)
3,4,5-trimethoxyphenol

>  <Target> (2,038)
Others

>  <Form> (2,038)
free base

>  <CAS> (2,038)
642-71-7

>  <URL> (2,038)
http://selleckchem.com/products/antiarol.html

$$$$
S4938 Cedrol.cdx
csChFnd80/03291913072D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4888    2.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3996    1.4737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4888    4.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230    1.1264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7234    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880    3.5546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7045    2.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8058    1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634    4.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    2.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    3.1735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4618    4.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274    3.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    4.7654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  6  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  6  0  0  0
M  END
>  <Mol_ID> (2,039)
2039

>  <Formula> (2,039)
C15H26O

>  <MolWeight> (2,039)
222.36634

>  <Cat> (2,039)
S4938

>  <Name> (2,039)
Cedrol

>  <Synonyms> (2,039)
N/A

>  <Target> (2,039)
P450 (e.g. CYP17)

>  <Form> (2,039)
free base

>  <CAS> (2,039)
77-53-2

>  <URL> (2,039)
http://selleckchem.com/products/cedrol.html

$$$$
S4939 cis-Aconitic acid.cdx
csChFnd80/03291913072D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.1205    1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068    3.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068    3.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    4.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205    1.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137    2.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931    6.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9068    3.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,040)
2040

>  <Formula> (2,040)
C6H6O6

>  <MolWeight> (2,040)
174.10824

>  <Cat> (2,040)
S4939

>  <Name> (2,040)
cis-Aconitic acid

>  <Synonyms> (2,040)
cis-aconitate, Achilleic acid, Citridinic acid, Equisetic acid, Pyrocitric acid

>  <Target> (2,040)
Others

>  <Form> (2,040)
free base

>  <CAS> (2,040)
585-84-2

>  <URL> (2,040)
http://selleckchem.com/products/cis-aconitic-acid.html

$$$$
S4942 4-Hydroxy-3,5-dimethoxybenzyl alcohol.cdx
csChFnd80/03291913072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4268    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    0.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    2.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338    2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    4.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    4.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535    0.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,041)
2041

>  <Formula> (2,041)
C9H12O4

>  <MolWeight> (2,041)
184.18918

>  <Cat> (2,041)
S4942

>  <Name> (2,041)
4-Hydroxy-3,5-dimethoxybenzyl alcohol

>  <Synonyms> (2,041)
Syringic alcohol, Syringyl alcohol

>  <Target> (2,041)
Anti-infection

>  <Form> (2,041)
free base

>  <CAS> (2,041)
530-56-3

>  <URL> (2,041)
http://selleckchem.com/products/4-hydroxy-3-5-dimethoxybenzyl-alcohol.html

$$$$
S4946 2,3-Dihydroxybenzoic acid.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,042)
2042

>  <Formula> (2,042)
C7H6O4

>  <MolWeight> (2,042)
154.12014

>  <Cat> (2,042)
S4946

>  <Name> (2,042)
2,3-Dihydroxybenzoic acid

>  <Synonyms> (2,042)
Pyrocatechuic acid, O-Pyrocatechuic acid, 2-Pyrocatechuic acid, 3-Hydroxysalicylic acid, Hypogallic a

>  <Target> (2,042)
Others

>  <Form> (2,042)
free base

>  <CAS> (2,042)
303-38-8

>  <URL> (2,042)
http://selleckchem.com/products/2-3-dihydroxybenzoic-acid.html

$$$$
S4958 Glycocholic acid.cdx
csChFnd80/03291913072D

 37 40  0  0  0  0  0  0  0  0999 V2000
    6.0811    2.8345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3052    3.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8765    3.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0811    1.4172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3052    4.9474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6258    3.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    2.8345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8765    4.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3372    0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6258    5.3789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0811    5.6496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3052    6.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4181    4.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    1.4172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4543    3.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    4.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0960    6.7123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0811    7.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    2.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4616    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682    7.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    1.4172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9062    8.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2847    8.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7420    9.9076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2122    7.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1205   10.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5715   11.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6503   12.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9502   11.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0811    4.2517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3052    2.1322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765    2.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 34  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 35  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 36  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 14  1  1  0  0  0
 12 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 37  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (2,043)
2043

>  <Formula> (2,043)
C26H43NO6

>  <MolWeight> (2,043)
465.62272

>  <Cat> (2,043)
S4958

>  <Name> (2,043)
Glycocholic acid

>  <Synonyms> (2,043)
cholylglycine, Glycocholate

>  <Target> (2,043)
Others

>  <Form> (2,043)
free base

>  <CAS> (2,043)
475-31-0

>  <URL> (2,043)
http://selleckchem.com/products/glycocholic-acid.html

$$$$
S4959 Skatole.cdx
csChFnd80/03291913072D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4298    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628    2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548    0.2584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    3.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,044)
2044

>  <Formula> (2,044)
C9H9N

>  <MolWeight> (2,044)
131.17446

>  <Cat> (2,044)
S4959

>  <Name> (2,044)
Skatole

>  <Synonyms> (2,044)
3-methylindole, Scatole

>  <Target> (2,044)
Anti-infection

>  <CAS> (2,044)
83-34-1

>  <URL> (2,044)
http://selleckchem.com/products/skatole.html

$$$$
S4961 3,4,5-Trimethoxycinnamic acid.cdx
csChFnd80/03291913072D

 17 17  0  0  0  0  0  0  0  0999 V2000
    8.4868    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  8 12  1  0  0  0  0
 14 15  1  0  0  0  0
  7 14  1  0  0  0  0
 16 17  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,045)
2045

>  <Formula> (2,045)
C12H14O5

>  <MolWeight> (2,045)
238.23656

>  <Cat> (2,045)
S4961

>  <Name> (2,045)
3,4,5-Trimethoxycinnamic acid

>  <Synonyms> (2,045)
N/A

>  <Target> (2,045)
Others

>  <Form> (2,045)
free base

>  <CAS> (2,045)
90-50-6

>  <URL> (2,045)
http://selleckchem.com/products/trimethoxycinnamic-acid.html

$$$$
S4963 Purpurin.cdx
csChFnd80/03291913072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8611    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    4.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777    4.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501    3.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    5.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979    3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777    5.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3020    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    0.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5126    4.1886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133    2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 11  2  0  0  0  0
  9 16  1  0  0  0  0
  9 13  2  0  0  0  0
 11 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,046)
2046

>  <Formula> (2,046)
C14H8O5

>  <MolWeight> (2,046)
256.21032

>  <Cat> (2,046)
S4963

>  <Name> (2,046)
Purpurin

>  <Synonyms> (2,046)
1,2,4-Trihydroxyanthraquinone; Hydroxylizaric acid; Verantin

>  <Target> (2,046)
Others

>  <Form> (2,046)
free base

>  <CAS> (2,046)
81-54-9

>  <URL> (2,046)
http://selleckchem.com/products/purpurin.html

$$$$
S4964 Lactobionic acid.cdx
csChFnd80/03291913072D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8530    5.6290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8530    4.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    6.3290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0655    6.3290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6406    3.5290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6406    7.7290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4282    5.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2779    5.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655    7.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    4.2230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    2.1162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4282    8.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    8.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2779    4.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    3.5110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4232    1.4133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8511    1.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    7.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    9.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    2.1022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    1.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  1  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  1  0  0  0
 16 22  1  1  0  0  0
 16 20  1  0  0  0  0
 20 23  1  1  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,047)
2047

>  <Formula> (2,047)
C12H22O12

>  <MolWeight> (2,047)
358.29588

>  <Cat> (2,047)
S4964

>  <Name> (2,047)
Lactobionic acid

>  <Synonyms> (2,047)
Galactosylgluconic acid

>  <Target> (2,047)
Others

>  <CAS> (2,047)
96-82-2

>  <URL> (2,047)
http://selleckchem.com/products/lactobionic-acid.html

$$$$
S4965 Helicin.cdx
csChFnd80/03291913072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.2032    2.4017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6032    2.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4873    3.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3031    3.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009    3.6338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0773    1.2159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2123    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7157    3.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6191    4.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014    2.4189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4009    4.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773    0.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4078    4.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4157    2.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3147    6.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    2.4189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919    6.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8175    2.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7166    1.1996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,048)
2048

>  <Formula> (2,048)
C13H16O7

>  <MolWeight> (2,048)
284.26194

>  <Cat> (2,048)
S4965

>  <Name> (2,048)
Helecin

>  <Synonyms> (2,048)
Helicin

>  <Target> (2,048)
Others

>  <Form> (2,048)
free base

>  <CAS> (2,048)
618-65-5

>  <URL> (2,048)
http://selleckchem.com/products/helicin.html

$$$$
S4966 4-Methylesculetin.cdx
csChFnd80/03291913072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8  9  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,049)
2049

>  <Formula> (2,049)
C10H8O4

>  <MolWeight> (2,049)
192.16812

>  <Cat> (2,049)
S4966

>  <Name> (2,049)
4-Methylesculetin

>  <Synonyms> (2,049)
N/A

>  <Target> (2,049)
Immunology & Inflammation related

>  <Form> (2,049)
free base

>  <CAS> (2,049)
529-84-0

>  <URL> (2,049)
http://selleckchem.com/products/methylesculetin.html

$$$$
S4973 Iminostilbene.cdx
csChFnd80/03291913072D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.7017    0.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512    2.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.4014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841    3.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    2.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913    1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    0.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5630    3.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4686    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2665    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8007    2.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5953    0.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8572    1.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (2,050)
2050

>  <Formula> (2,050)
C14H11N

>  <MolWeight> (2,050)
193.24384

>  <Cat> (2,050)
S4973

>  <Name> (2,050)
Iminostilbene

>  <Synonyms> (2,050)
Dibenzazepine

>  <Target> (2,050)
Others

>  <Form> (2,050)
free base

>  <CAS> (2,050)
256-96-2

>  <URL> (2,050)
http://selleckchem.com/products/iminostilbene.html

$$$$
S4975 Fimasartan.cdx
csChFnd80/03291913072D

 36 39  0  0  0  0  0  0  0  0999 V2000
    9.7115    3.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5013    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5013    5.5953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7104    6.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9203    5.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9215    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2890    6.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768    5.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768    4.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    3.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509    4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509    5.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643    6.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    3.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    4.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    5.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501    6.4224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173    7.7569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155    7.7569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,051)
2051

>  <Formula> (2,051)
C27H31N7OS

>  <MolWeight> (2,051)
501.64634

>  <Cat> (2,051)
S4975

>  <Name> (2,051)
Fimasartan

>  <Synonyms> (2,051)
Kanarb

>  <Target> (2,051)
RAAS

>  <Form> (2,051)
free base

>  <CAS> (2,051)
247257-48-3

>  <URL> (2,051)
http://selleckchem.com/products/fimasartan.html

$$$$
S4977 Efonidipine.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,052)
2052

>  <Formula> (2,052)
C34H38N3O7P

>  <MolWeight> (2,052)
631.655181

>  <Cat> (2,052)
S4977

>  <Name> (2,052)
Efonidipine

>  <Synonyms> (2,052)
NZ-105

>  <Target> (2,052)
Calcium Channel

>  <Form> (2,052)
free base

>  <CAS> (2,052)
111011-63-3

>  <URL> (2,052)
http://selleckchem.com/products/efonidipine.html

$$$$
S5017 Oxyclozanide.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,053)
2053

>  <Formula> (2,053)
C13H6Cl5NO3

>  <MolWeight> (2,053)
401.45664

>  <Cat> (2,053)
S5017

>  <Name> (2,053)
Oxyclozanide

>  <Synonyms> (2,053)
Oxiclozanidum, Zanil, Oxyclozanid, Zanilox

>  <Target> (2,053)
Anti-infection

>  <Form> (2,053)
free base

>  <CAS> (2,053)
2277-92-1

>  <URL> (2,053)
http://selleckchem.com/products/oxyclozanide.html

$$$$
S5019 Indobufen.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,054)
2054

>  <Formula> (2,054)
C18H17NO3

>  <MolWeight> (2,054)
295.33248

>  <Cat> (2,054)
S5019

>  <Name> (2,054)
Indobufen

>  <Synonyms> (2,054)
Ibustrin, K 3920

>  <Target> (2,054)
Others

>  <Form> (2,054)
free base

>  <CAS> (2,054)
63610-08-2

>  <URL> (2,054)
http://selleckchem.com/products/indobufen.html

$$$$
S4847 Faropenem Sodium.cdx
csChFnd80/03291913072D

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  2 20  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  6  0  0  0
  6  7  1  0  0  0  0
 11  7  1  0  0  0  0
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  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  6  0  0  0
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 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 11 23  1  6  0  0  0
M  END
>  <Mol_ID> (2,055)
2055

>  <Formula> (2,055)
C12H14NNaO5S

>  <MolWeight> (2,055)
307.29803

>  <Cat> (2,055)
S4847

>  <Name> (2,055)
Faropenem Sodium

>  <Synonyms> (2,055)
N/A

>  <Target> (2,055)
Anti-infection

>  <CAS> (2,055)
122547-49-3

>  <URL> (2,055)
http://selleckchem.com/products/faropenem-sodium.html

$$$$
S4870 Cefodizime Sodium.cdx
csChFnd80/03291913072D

 40 41  0  0  0  0  0  0  0  0999 V2000
    6.0171    2.3096    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   19.8464    0.0413    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4364    5.0577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6509    4.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8613    5.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571    6.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6426    7.1613    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4323    6.4577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0323    6.4536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0364    5.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6551    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8696    2.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4447    2.2578    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.0758    4.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2861    5.0721    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5006    4.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9284   11.6764    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2818   11.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3592    9.9202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537    9.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1694   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3672   12.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0659    7.8089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    4.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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 16 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 15 17  1  0  0  0  0
 14 15  1  0  0  0  0
  5 14  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 30  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 29 36  1  0  0  0  0
 26 27  1  0  0  0  0
  9 26  1  1  0  0  0
  8 39  1  6  0  0  0
 10 40  2  0  0  0  0
M  END
>  <Mol_ID> (2,056)
2056

>  <Formula> (2,056)
C20H18N6Na2O7S4

>  <MolWeight> (2,056)
628.63246

>  <Cat> (2,056)
S4870

>  <Name> (2,056)
Cefodizime Sodium

>  <Synonyms> (2,056)
N/A

>  <Target> (2,056)
Anti-infection

>  <Form> (2,056)
disodium salt

>  <CAS> (2,056)
86329-79-5

>  <URL> (2,056)
http://selleckchem.com/products/cefodizime-sodium.html

$$$$
S4883 Lynestrenol.cdx
csChFnd80/03291913072D

 25 28  0  0  0  0  0  0  0  0999 V2000
    6.0665    2.8034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0665    4.2034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8532    2.1017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3973    2.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3973    4.6354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8532    4.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0904    5.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023    2.8869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8532    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2233    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6068    4.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2950    5.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    4.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    2.1017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6398    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7019    5.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  6  0  0  0
  9 15  1  0  0  0  0
 11 16  3  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  1  0  0  0
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 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,057)
2057

>  <Formula> (2,057)
C20H28O

>  <MolWeight> (2,057)
284.43572

>  <Cat> (2,057)
S4883

>  <Name> (2,057)
Lynestrenol

>  <Synonyms> (2,057)
Ethinylestrenol

>  <Target> (2,057)
Estrogen/progestogen Receptor

>  <Form> (2,057)
free base

>  <CAS> (2,057)
52-76-6

>  <URL> (2,057)
http://selleckchem.com/products/lynestrenol.html

$$$$
S5020 Tilorone dihydrochloride.cdx
csChFnd80/03291913072D

 32 32  0  0  0  0  0  0  0  0999 V2000
   11.0894    3.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6853    3.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5365    2.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0148    4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2756    2.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    4.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4129    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9090    1.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3873    4.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9077    1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3785    4.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4282    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8344    3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2069    2.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4302    4.5582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    4.3612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8027    4.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9831    5.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    4.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267    5.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7281    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9085    6.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728    6.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3465   11.0407    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9465   11.0407    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
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  7 12  2  0  0  0  0
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  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,058)
2058

>  <Formula> (2,058)
C25H36Cl2N2O3

>  <MolWeight> (2,058)
483.47094

>  <Cat> (2,058)
S5020

>  <Name> (2,058)
Tilorone dihydrochloride

>  <Synonyms> (2,058)
N/A

>  <Target> (2,058)
Anti-infection

>  <Form> (2,058)
dihydrochloride 

>  <CAS> (2,058)
27591-69-1

>  <URL> (2,058)
http://selleckchem.com/products/tilorone-dihydrochloride.html

$$$$
QUTENZA (capsaicin).cdx
csChFnd80/03291913072D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2915    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,059)
2059

>  <Formula> (2,059)
C18H27NO3

>  <MolWeight> (2,059)
305.41188

>  <Cat> (2,059)
S1990

>  <Name> (2,059)
Capsaicin

>  <Synonyms> (2,059)
Qutenza, Vanilloid

>  <Target> (2,059)
Others

>  <CAS> (2,059)
404-86-4

>  <URL> (2,059)
http://www.selleckchem.com/products/Capsaicin(Qutenza).html

$$$$
S4866 Nicarbazin.cdx
csChFnd80/03291913072D

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    4.8497    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7512    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  5  8  1  0  0  0  0
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M  END
>  <Mol_ID> (2,060)
2060

>  <Formula> (2,060)
C19H18N6O6

>  <MolWeight> (2,060)
426.38282

>  <Cat> (2,060)
S4866

>  <Name> (2,060)
Nicarbazin

>  <Synonyms> (2,060)
N/A

>  <Target> (2,060)
Anti-infection

>  <Form> (2,060)
salt

>  <CAS> (2,060)
330-95-0

>  <URL> (2,060)
http://selleckchem.com/products/nicarbazin.html

$$$$
S4937 4'-Hydroxychalcone.cdx
csChFnd80/03291913072D

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    7.2689    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2689    3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5114    1.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4818    4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6323    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9281    4.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,061)
2061

>  <Formula> (2,061)
C15H12O2

>  <MolWeight> (2,061)
224.25458

>  <Cat> (2,061)
S4937

>  <Name> (2,061)
4'-Hydroxychalcone

>  <Synonyms> (2,061)
P-Cinnamoylphenol

>  <Target> (2,061)
Others

>  <Form> (2,061)
free base

>  <CAS> (2,061)
2657-25-2

>  <URL> (2,061)
http://selleckchem.com/products/hydroxychalcone.html

$$$$
S4976 Sulfalene(SMPZ).cdx
csChFnd80/03291913072D

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    2.3979    7.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0227    5.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8061    9.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,062)
2062

>  <Formula> (2,062)
C11H12N4O3S

>  <MolWeight> (2,062)
280.30298

>  <Cat> (2,062)
S4976

>  <Name> (2,062)
Sulfalene(SMPZ)

>  <Synonyms> (2,062)
Butadiene sulfone, 3-Sulfolene

>  <Target> (2,062)
Others

>  <Form> (2,062)
free base

>  <CAS> (2,062)
152-47-6

>  <URL> (2,062)
http://selleckchem.com/products/sulfalene-smpz.html

$$$$
S4982 2,2'5',2''-Terthiophene.cdx
csChFnd80/03291913072D

 15 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,063)
2063

>  <Formula> (2,063)
C12H8S3

>  <MolWeight> (2,063)
248.38692

>  <Cat> (2,063)
S4982

>  <Name> (2,063)
2,2':5',2''-Terthiophene

>  <Synonyms> (2,063)
N/A

>  <Target> (2,063)
Others

>  <Form> (2,063)
free base

>  <CAS> (2,063)
1081-34-1

>  <URL> (2,063)
http://selleckchem.com/products/terthiophene.html

$$$$
S4983 Sorbic acid.cdx
csChFnd80/03291913072D

  8  7  0  0  0  0  0  0  0  0999 V2000
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  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,064)
2064

>  <Formula> (2,064)
C6H8O2

>  <MolWeight> (2,064)
112.12652

>  <Cat> (2,064)
S4983

>  <Name> (2,064)
Sorbic acid

>  <Synonyms> (2,064)
2,4-Hexadienoic acid

>  <Target> (2,064)
Others

>  <Form> (2,064)
free base

>  <CAS> (2,064)
110-44-1

>  <URL> (2,064)
http://selleckchem.com/products/sorbic-acid.html

$$$$
S5016 Isoprinosine.cdx
csChFnd80/03291913072D

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   26.2336    6.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0336    6.5023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3336    7.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5336    5.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5336    7.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.7794    5.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9794    7.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.5253    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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  3  5  1  0  0  0  0
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  6  4  1  0  0  0  0
  8  4  1  0  0  0  0
  5  7  2  0  0  0  0
  6 16  1  6  0  0  0
 11  6  1  0  0  0  0
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 14  9  2  0  0  0  0
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M  END
>  <Mol_ID> (2,065)
2065

>  <Formula> (2,065)
C52H78N10O17

>  <MolWeight> (2,065)
1115.23252

>  <Cat> (2,065)
S5016

>  <Name> (2,065)
Isoprinosine

>  <Synonyms> (2,065)
inosine pranobex, Immunovir, Groprinosin, Delimmun

>  <Target> (2,065)
Anti-infection,Immunology & Inflammation rel

>  <Form> (2,065)
salt

>  <CAS> (2,065)
36703-88-5

>  <URL> (2,065)
http://selleckchem.com/products/isoprinosine.html

$$$$
Sodium valproate.cdx
csChFnd80/03291913072D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,066)
2066

>  <Formula> (2,066)
C8H15NaO2

>  <MolWeight> (2,066)
166.19327

>  <Cat> (2,066)
S1168

>  <Name> (2,066)
Valproic acid sodium salt (Sodium valproate)

>  <Synonyms> (2,066)
N/A 

>  <Target> (2,066)
GABA Receptor, HDAC

>  <CAS> (2,066)
1069-66-5, 99-66-1 (FREE BASE)

>  <URL> (2,066)
http://www.selleckchem.com/products/Sodium-valproate.html

$$$$
S4623 5,5-Dimethyloxazolidine-2,4-dione.cdx
csChFnd80/03291913072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742    2.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819    3.6240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442    0.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,067)
2067

>  <Formula> (2,067)
C5H7NO3

>  <MolWeight> (2,067)
129.11398

>  <Cat> (2,067)
S4624

>  <Name> (2,067)
5,5-Dimethyloxazolidine-2,4-dione

>  <Synonyms> (2,067)
Dimethadione, Dimethyloxazolidinedione, Dimethadion

>  <Target> (2,067)
Others

>  <Form> (2,067)
free base

>  <CAS> (2,067)
695-53-4

>  <URL> (2,067)
http://selleckchem.com/products/5-5-dimethyloxazolidine-2-4-dione.html

$$$$
S3882 Brassinolide.cdx
csChFnd80/03291913072D

 39 42  0  0  0  0  0  0  0  0999 V2000
    6.1425    3.5986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3698    4.1824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9212    4.1824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5715    2.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698    5.5824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8244    4.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940    3.4735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9212    5.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0056    1.3226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5972    6.2735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1425    6.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4665    4.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8363    8.4423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3878    8.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452    2.0913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0180    4.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0934    7.7153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8363    9.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3387    8.4423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0934    6.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5958    7.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3387    9.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5958    6.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8349    8.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 13  1  0  0  0  0
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  7 15  1  0  0  0  0
  7 16  1  1  0  0  0
  8 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 38  1  6  0  0  0
 14 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  6  0  0  0
 15 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 19 24  1  0  0  0  0
 20 25  1  6  0  0  0
 20 24  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  1  0  0  0
 24 28  1  6  0  0  0
 26 29  1  0  0  0  0
 26 30  1  1  0  0  0
 29 31  1  0  0  0  0
 29 32  1  1  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,068)
2068

>  <Formula> (2,068)
C28H48O6

>  <MolWeight> (2,068)
480.67712

>  <Cat> (2,068)
S3882

>  <Name> (2,068)
Brassinolide

>  <Synonyms> (2,068)
N/A

>  <Target> (2,068)
Others

>  <Form> (2,068)
free base

>  <CAS> (2,068)
72962-43-7

>  <URL> (2,068)
http://selleckchem.com/products/brassinolide.html

$$$$
S3785 Notoginsenoside R1.cdx
csChFnd80/03291913072D

 68 74  0  0  0  0  0  0  0  0999 V2000
    6.9238    8.9622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0285    9.6191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6762    9.6479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9525    7.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8666   10.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0475   11.0288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3238    9.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0285    8.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    8.9905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6762   11.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7334    6.8383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3713   11.4669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8666   11.7715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2000   10.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    7.5525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2762    9.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   10.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619    4.1335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8666   13.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,069)
2069

>  <Formula> (2,069)
C47H80O18

>  <MolWeight> (2,069)
933.1273

>  <Cat> (2,069)
S3785

>  <Name> (2,069)
Notoginsenoside R1

>  <Synonyms> (2,069)
Sanchinoside R1

>  <Target> (2,069)
Others

>  <Form> (2,069)
free base

>  <CAS> (2,069)
80418-24-2

>  <URL> (2,069)
http://selleckchem.com/products/notoginsenoside-r1.html

$$$$
S3952 3,4-Dihydroxybenzaldehyde.cdx
csChFnd80/03291913072D

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    2.4255    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,070)
2070

>  <Formula> (2,070)
C7H6O3

>  <MolWeight> (2,070)
138.12074

>  <Cat> (2,070)
S3952

>  <Name> (2,070)
3,4-Dihydroxybenzaldehyde

>  <Synonyms> (2,070)
protocatechuic aldehyde

>  <Target> (2,070)
Others

>  <Form> (2,070)
free base

>  <CAS> (2,070)
139-85-5

>  <URL> (2,070)
http://selleckchem.com/products/3-4-dihydroxybenzaldehyde.html

$$$$
S3958 3,5-Diiodotyrosine Dihydrate.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,071)
2071

>  <Formula> (2,071)
C9H13I2NO5

>  <MolWeight> (2,071)
469.01216

>  <Cat> (2,071)
S3958

>  <Name> (2,071)
3,5-Diiodotyrosine Dihydrate

>  <Synonyms> (2,071)
Iodogorgoic acid, apothyrin, jodgorgon

>  <Target> (2,071)
Others

>  <Form> (2,071)
dihydrate 

>  <CAS> (2,071)
18835-59-1

>  <URL> (2,071)
http://selleckchem.com/products/3-5-diiodotyrosine-dihydrate.html

$$$$
S3969 Veratric acid.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,072)
2072

>  <Formula> (2,072)
C9H10O4

>  <MolWeight> (2,072)
182.1733

>  <Cat> (2,072)
S3969

>  <Name> (2,072)
Veratric acid

>  <Synonyms> (2,072)
3,4-Dimethoxybenzoic acid

>  <Target> (2,072)
Immunology & Inflammation related

>  <Form> (2,072)
free base

>  <CAS> (2,072)
34152

>  <URL> (2,072)
http://selleckchem.com/products/veratric-acid.html

$$$$
S3970 Vindoline.cdx
csChFnd80/03291913072D

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 21 27  1  0  0  0  0
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 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,073)
2073

>  <Formula> (2,073)
C25H32N2O6

>  <MolWeight> (2,073)
456.53138

>  <Cat> (2,073)
S3970

>  <Name> (2,073)
Vindoline

>  <Synonyms> (2,073)
N/A

>  <Target> (2,073)
Microtubule Associated

>  <Form> (2,073)
free base

>  <CAS> (2,073)
2182-14-1

>  <URL> (2,073)
http://selleckchem.com/products/vindoline.html

$$$$
S3971 Fusidine.cdx
csChFnd80/03291913072D

 40 43  0  0  0  0  0  0  0  0999 V2000
    6.1524    3.5219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3766    4.2312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.1989   12.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5487   12.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822   13.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784    2.7998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5084    7.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  7 14  1  0  0  0  0
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  9 16  1  0  0  0  0
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 10 18  1  6  0  0  0
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 11 15  1  0  0  0  0
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 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  6  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
 25 31  1  0  0  0  0
 25 32  2  0  0  0  0
 26 33  1  6  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,074)
2074

>  <Formula> (2,074)
C31H48O6

>  <MolWeight> (2,074)
516.70922

>  <Cat> (2,074)
S3971

>  <Name> (2,074)
Fusidine

>  <Synonyms> (2,074)
Fusidic Acid

>  <Target> (2,074)
Anti-infection

>  <Form> (2,074)
free base

>  <CAS> (2,074)
1859240

>  <URL> (2,074)
http://selleckchem.com/products/fusidine.html

$$$$
Clindamycin.cdx
csChFnd80/03291913072D

 27 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7576    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6944    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9944    4.4810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6250    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5618    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0477    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9493    5.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5168    7.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  9 11  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  6  0  0  0
 15 13  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
  2 20  1  6  0  0  0
  1 21  1  1  0  0  0
  6 22  1  1  0  0  0
 18 23  1  1  0  0  0
 22 24  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,075)
2075

>  <Formula> (2,075)
C18H33ClN2O5S

>  <MolWeight> (2,075)
424.98302

>  <Cat> (2,075)
S2830

>  <Name> (2,075)
Clindamycin

>  <Synonyms> (2,075)
N/A

>  <Target> (2,075)
Others

>  <CAS> (2,075)
18323-44-9

>  <URL> (2,075)
http://selleckchem.com/products/clindamycin.html

$$$$
GW 5074.cdx
csChFnd80/03291913072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1930    5.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4992    4.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6971    3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8638    5.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9935    7.0990    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
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 13 14  2  0  0  0  0
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 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,076)
2076

>  <Formula> (2,076)
C15H8Br2INO2

>  <MolWeight> (2,076)
520.94199

>  <Cat> (2,076)
S2872

>  <Name> (2,076)
GW5074

>  <Synonyms> (2,076)
N/A

>  <Target> (2,076)
Raf

>  <Form> (2,076)
free base

>  <CAS> (2,076)
220904-83-6

>  <URL> (2,076)
http://selleckchem.com/products/gw5074.html

$$$$
Isotretinoin.cdx
csChFnd80/03291913072D

 22 22  0  0  0  0  0  0  0  0999 V2000
   12.1461    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1457    2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9294    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7080    2.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9376    0.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    2.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2845    2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    2.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    2.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    2.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3624    0.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9291    4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    4.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    3.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163    3.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  1  2  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
  3 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,077)
2077

>  <Formula> (2,077)
C20H28O2

>  <MolWeight> (2,077)
300.43512

>  <Cat> (2,077)
S1379 

>  <Name> (2,077)
Isotretinoin 

>  <Synonyms> (2,077)
13-cis retinoic acid

>  <Target> (2,077)
hydroxylase

>  <Form> (2,077)
free base

>  <CAS> (2,077)
4759-48-2

>  <URL> (2,077)
http://www.selleckchem.com/products/Isotretinoin.html

$$$$
Ulipristal acetate.cdx
csChFnd80/03291913072D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2512    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1708    4.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    1.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3144    7.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206    6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1608    4.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5131    4.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7984    2.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  1  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  2 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  3  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  2  0  0  0  0
 22 24  2  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  6  0  0  0
  5 29  1  1  0  0  0
  3 30  1  1  0  0  0
  4 31  1  6  0  0  0
 27 32  2  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 25 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,078)
2078

>  <Formula> (2,078)
C30H37NO4

>  <MolWeight> (2,078)
475.61908

>  <Cat> (2,078)
S3081

>  <Name> (2,078)
Ulipristal acetate

>  <Synonyms> (2,078)
CDB-2914

>  <Target> (2,078)
Estrogen/progestogen Receptor

>  <CAS> (2,078)
126784-99-4

>  <URL> (2,078)
http://selleckchem.com/products/ulipristal.html

$$$$
spiramycin.cdx
csChFnd80/03291913072D

 59 62  0  0  0  0  0  0  0  0999 V2000
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1869    0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5392    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2741    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6741    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21  3  1  0  0  0  0
  5 22  1  6  0  0  0
  4 23  1  6  0  0  0
 21 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 27  1  6  0  0  0
 28 22  1  1  0  0  0
 29 27  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 28  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 29  1  0  0  0  0
 31 40  1  1  0  0  0
 32 41  1  6  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 38 44  1  6  0  0  0
 37 45  1  1  0  0  0
 46 45  1  6  0  0  0
 36 47  1  6  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 35 50  1  1  0  0  0
 46 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 46  1  0  0  0  0
 54 56  1  1  0  0  0
 53 57  1  6  0  0  0
 52 58  1  1  0  0  0
 52 59  1  6  0  0  0
M  END
>  <Mol_ID> (2,079)
2079

>  <Formula> (2,079)
C43H74N2O14

>  <MolWeight> (2,079)
843.05266

>  <Cat> (2,079)
S4082

>  <Name> (2,079)
spiramycin

>  <Synonyms> (2,079)
Formacidine

>  <Target> (2,079)
Anti-infection

>  <CAS> (2,079)
8025-81-8

>  <URL> (2,079)
http://selleckchem.com/products/spiramycin.html

$$$$
Methyl-Hesperidin.cdx
csChFnd80/03291913072D

 44 48  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    2.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4702    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6827    2.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  6  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
  6 33  1  6  0  0  0
  2 34  1  6  0  0  0
  3 35  1  6  0  0  0
 11 36  1  6  0  0  0
 13 37  1  6  0  0  0
 12 38  1  1  0  0  0
 19 39  1  0  0  0  0
 23 40  2  0  0  0  0
 31 41  1  0  0  0  0
 30 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 44  1  0  0  0  0
M  END
>  <Mol_ID> (2,080)
2080

>  <Formula> (2,080)
C29H36O15

>  <MolWeight> (2,080)
624.58714

>  <Cat> (2,080)
S2323

>  <Name> (2,080)
Methyl-Hesperidin

>  <Form> (2,080)
free base

>  <CAS> (2,080)
 11013-97-1

$$$$
Propranolol HCl.cdx
csChFnd80/03291913072D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6784    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,081)
2081

>  <Formula> (2,081)
C16H22ClNO2

>  <MolWeight> (2,081)
295.80438

>  <Cat> (2,081)
S4076

>  <Name> (2,081)
Propranolol HCl

>  <Synonyms> (2,081)
N/A

>  <Target> (2,081)
Adrenergic Receptor

>  <Form> (2,081)
Hydrochloride

>  <CAS> (2,081)
318-98-9

>  <URL> (2,081)
http://www.selleckchem.com/products/propranolol-hcl.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,082)
2082

>  <Formula> (2,082)
C15H14O6

>  <MolWeight> (2,082)
290.26806

>  <Cat> (2,082)
S4722

>  <Name> (2,082)
(+)-Catechin

>  <Synonyms> (2,082)
Cianidanol, Catechinic acid, Catechuic acid

>  <Target> (2,082)
Others

>  <Form> (2,082)
Free Base

>  <CAS> (2,082)
154-23-4

>  <URL> (2,082)
http://www.selleckchem.com/products/catechin.html

$$$$
S3810 Scutellarin.cdx
csChFnd80/03291913072D

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    8.5054    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,083)
2083

>  <Formula> (2,083)
C21H18O12

>  <MolWeight> (2,083)
462.36042

>  <Cat> (2,083)
S3810

>  <Name> (2,083)
Scutellarin

>  <Synonyms> (2,083)
Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (2,083)
Others

>  <Form> (2,083)
free base

>  <CAS> (2,083)
27740-01-8

>  <URL> (2,083)
http://www.selleckchem.com/products/scutellarin.html

$$$$
untitled.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,084)
2084

>  <Formula> (2,084)
C24H25ClFN5O3

>  <MolWeight> (2,084)
485.9384032

>  <Cat> (2,084)
S1019

>  <Name> (2,084)
CI-1033 (Canertinib)

>  <Synonyms> (2,084)
PD-183805 

>  <Target> (2,084)
EGFR, HER2

>  <Form> (2,084)
Free Base

>  <CAS> (2,084)
267243-28-7

>  <URL> (2,084)
http://www.selleckchem.com/products/CI-1033(Canertinib).html

$$$$
S7448.cdx
csChFnd80/03291913072D

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A   14
;
M  END
>  <Mol_ID> (2,085)
2085

>  <Formula> (2,085)
C5H6ClNO5RRu

>  <MolWeight> (2,085)
296.62784

>  <Cat> (2,085)
S7448

>  <Name> (2,085)
CORM-3

>  <Synonyms> (2,085)
N/A

>  <Target> (2,085)
Immunology & Inflammation related

>  <Form> (2,085)
Complex

>  <CAS> (2,085)
475473-26-8

>  <URL> (2,085)
http://www.selleckchem.com/products/corm-3.html

$$$$
untitled.cdx
csChFnd80/03291913072D

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>  <Synonyms> (2,086)
CT53518

>  <Target> (2,086)
Flt

>  <Form> (2,086)
Free Base

>  <CAS> (2,086)
387867-13-2

>  <URL> (2,086)
http://www.selleckchem.com/products/Tandutinib-(MLN518).html

$$$$
untitled.cdx
csChFnd80/03291913072D

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>  <Formula> (2,087)
C22H24BrFN4O2

>  <MolWeight> (2,087)
475.3539632

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S1046

>  <Name> (2,087)
Vandetanib (ZD6474)

>  <Synonyms> (2,087)
N/A

>  <Target> (2,087)
VEGFR

>  <Form> (2,087)
Free Base

>  <CAS> (2,087)
443913-73-3

>  <URL> (2,087)
http://www.selleckchem.com/products/Vandetanib.html

$$$$
Enrofloxacin.cdx
csChFnd80/03291913072D

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2088

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Enrofloxacin

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N/A

>  <Target> (2,088)
Antifection

>  <Form> (2,088)
Free Base

>  <CAS> (2,088)
93106-60-6

>  <URL> (2,088)
http://www.selleckchem.com/products/enrofloxacin.html

$$$$
Hypoxanthine.cdx
csChFnd80/03291913072D

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Free Base

>  <CAS> (2,089)
68-94-0

>  <URL> (2,089)
http://www.selleckchem.com/products/hypoxanthine.html

$$$$
(R)-baclofen.cdx
csChFnd80/03291913072D

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(R)-baclofen

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N/A

>  <Target> (2,090)
GABA Receptor

>  <Form> (2,090)
Free Base

>  <CAS> (2,090)
69308-37-8

>  <URL> (2,090)
http://www.selleckchem.com/products/r-baclofen.html

$$$$
untitled.cdx
csChFnd80/03291913072D

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2091

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C21H46NO4P

>  <MolWeight> (2,091)
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S3056

>  <Name> (2,091)
Miltefosine (Hexadecylphosphocholine)

>  <Synonyms> (2,091)
N/A

>  <Target> (2,091)
Akt

>  <Form> (2,091)
Free Base

>  <CAS> (2,091)
58066-85-6

>  <URL> (2,091)
http://www.selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

$$$$
L-NAME HCl.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,092)
2092

>  <Formula> (2,092)
C7H16ClN5O4

>  <MolWeight> (2,092)
269.68604

>  <Cat> (2,092)
S2877

>  <Name> (2,092)
L-NAME HCl

>  <Synonyms> (2,092)
N/A

>  <Target> (2,092)
NOS

>  <Form> (2,092)
Hydrochloride

>  <CAS> (2,092)
51298-62-5

>  <URL> (2,092)
http://www.selleckchem.com/products/l-name-hcl.html

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,093)
2093

>  <Formula> (2,093)
C18H21N5O2

>  <MolWeight> (2,093)
339.39164

>  <Cat> (2,093)
S5365

>  <Name> (2,093)
Alogliptin

>  <CAS> (2,093)
850649-61-5

$$$$
Hygromycin B.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,094)
2094

>  <Formula> (2,094)
C20H37N3O13

>  <MolWeight> (2,094)
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>  <Cat> (2,094)
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>  <Name> (2,094)
Hygromycin B

>  <Synonyms> (2,094)
N/A

>  <Target> (2,094)
Antifection

>  <Form> (2,094)
Free Base

>  <CAS> (2,094)
31282-04-9

>  <URL> (2,094)
http://www.selleckchem.com/products/hygromycin-b.html

$$$$
NU7026.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,095)
2095

>  <Formula> (2,095)
C17H15NO3

>  <MolWeight> (2,095)
281.3059

>  <Cat> (2,095)
S2893

>  <Name> (2,095)
NU7026

>  <Synonyms> (2,095)
N/A

>  <Target> (2,095)
DNA-PK

>  <Form> (2,095)
Free Base

>  <CAS> (2,095)
154447-35-5

>  <URL> (2,095)
http://www.selleckchem.com/products/nu7026.html

$$$$
Amikacin sulfate.cdx
csChFnd80/03291913072D

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  1  2  1  0  0  0  0
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 47 50  1  0  0  0  0
M  END
>  <Mol_ID> (2,096)
2096

>  <Formula> (2,096)
C22H47N5O21S2

>  <MolWeight> (2,096)
781.75948

>  <Cat> (2,096)
S3065

>  <Name> (2,096)
Amikacin disulfate

>  <Synonyms> (2,096)
BB-K8

>  <Target> (2,096)
Antifection

>  <Form> (2,096)
Sulfate

>  <CAS> (2,096)
39831-55-5

>  <URL> (2,096)
http://www.selleckchem.com/products/amikacin-sulfate.html

$$$$
G-418 sulphate.cdx
csChFnd80/03291913072D

 44 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,097)
2097

>  <Formula> (2,097)
C20H44N4O18S2

>  <MolWeight> (2,097)
692.70936

>  <Cat> (2,097)
S3028

>  <Name> (2,097)
Geneticin (G418 Sulfate)

>  <Synonyms> (2,097)
N/A

>  <Target> (2,097)
Antifection

>  <Form> (2,097)
Disulfate

>  <CAS> (2,097)
108321-42-2

>  <URL> (2,097)
http://www.selleckchem.com/products/geneticin-g418-sulfate.html

$$$$
Mozavaptan.cdx
csChFnd80/03291913072D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    3.5858    6.3541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,098)
2098

>  <Formula> (2,098)
C27H29N3O2

>  <MolWeight> (2,098)
427.53806

>  <Cat> (2,098)
S2920

>  <Name> (2,098)
Mozavaptan

>  <Synonyms> (2,098)
N/A

>  <Target> (2,098)
Others

>  <Form> (2,098)
Free Base

>  <CAS> (2,098)
137975-06-5

>  <URL> (2,098)
http://www.selleckchem.com/products/mozavaptan.html

$$$$
DEPEN (penicillamine).cdx
csChFnd80/03291913072D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  6  0  0  0
M  END
>  <Mol_ID> (2,099)
2099

>  <Formula> (2,099)
C5H11NO2S

>  <MolWeight> (2,099)
149.21134

>  <Cat> (2,099)
S1853

>  <Name> (2,099)
Penicillamine (Cuprimine)

>  <Synonyms> (2,099)
Depen, Distamine, D-Mercaptovaline, D-Penamine, Kuprenil

>  <Target> (2,099)
Others

>  <Form> (2,099)
Free Base

>  <CAS> (2,099)
52-67-5

>  <URL> (2,099)
http://www.selleckchem.com/products/Penicillamine(Cuprimine).html

$$$$
Sarafloxacin hydrochloride.cdx
csChFnd80/03291913072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4165    8.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    8.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    4.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082   10.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 11  1  0  0  0  0
  9 17  1  0  0  0  0
  6 18  2  0  0  0  0
  1 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,100)
2100

>  <Formula> (2,100)
C20H18ClF2N3O3

>  <MolWeight> (2,100)
421.8250264

>  <Cat> (2,100)
S1977

>  <Name> (2,100)
Sarafloxacin HCl

>  <Synonyms> (2,100)
N/A

>  <Target> (2,100)
Antifection

>  <Form> (2,100)
Hydrochloride

>  <CAS> (2,100)
91296-87-6

>  <URL> (2,100)
http://www.selleckchem.com/products/sarafloxacin-hydrochloride.html

$$$$
LIQUID PRED (Lisinopril).cdx
csChFnd80/03291913072D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    2.1776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2038    2.3062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1438    3.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4414    4.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0672    4.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4949    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    4.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8263    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    4.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    6.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    7.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    8.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 15 19  1  1  0  0  0
 11 20  1  1  0  0  0
  9 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,101)
2101

>  <Formula> (2,101)
C21H31N3O5

>  <MolWeight> (2,101)
405.48794

>  <Cat> (2,101)
S2076

>  <Name> (2,101)
Lisinopril (Zestril)

>  <Synonyms> (2,101)
Prinivil

>  <Target> (2,101)
RAAS

>  <Form> (2,101)
Free Base

>  <CAS> (2,101)
83915-83-7

>  <URL> (2,101)
http://www.selleckchem.com/products/lisinopril-zestril.html

$$$$
Fosinopril sodium.cdx
csChFnd80/03291913072D

 40 41  0  0  0  0  0  0  0  0999 V2000
    6.9951   14.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951   14.6894    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    9.7951   14.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951   16.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951   13.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6034   16.7822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8116   16.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6034   18.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8116   14.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0198   16.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8116   18.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2280   18.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8116   20.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4951   13.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8951   13.4770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7976   12.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 40 35  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (2,102)
2102

>  <Formula> (2,102)
C30H45NNaO7P

>  <MolWeight> (2,102)
585.644331

>  <Cat> (2,102)
S2095

>  <Name> (2,102)
Fosinopril sodium (Monopril)

>  <Synonyms> (2,102)
N/A

>  <Target> (2,102)
RAAS

>  <Form> (2,102)
Sodium Salt

>  <CAS> (2,102)
88889-14-9

>  <URL> (2,102)
http://www.selleckchem.com/products/fosinopril-sodium-monopril.html

$$$$
Vinpocetine.cdx
csChFnd80/03291913072D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2044    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,103)
2103

>  <Formula> (2,103)
C22H26N2O2

>  <MolWeight> (2,103)
350.45404

>  <Cat> (2,103)
S2110

>  <Name> (2,103)
Vinpocetine (Cavinton)

>  <Synonyms> (2,103)
N/A

>  <Target> (2,103)
Sodium Channel

>  <Form> (2,103)
Free Base

>  <CAS> (2,103)
42971-09-5

>  <URL> (2,103)
http://www.selleckchem.com/products/vinpocetine-cavinton.html

$$$$
Dichlorphenamide.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,104)
2104

>  <Formula> (2,104)
C6H6Cl2N2O4S2

>  <MolWeight> (2,104)
305.15884

>  <Cat> (2,104)
S2177

>  <Name> (2,104)
Dichlorphenamide (Diclofenamide)

>  <Synonyms> (2,104)
Diclofenamide

>  <Target> (2,104)
Others

>  <Form> (2,104)
Free Base

>  <CAS> (2,104)
120-97-8

>  <URL> (2,104)
http://www.selleckchem.com/products/Dichlorphenamide(Diclofenamide).html

$$$$
Tobramycin.cdx
csChFnd80/03291913072D

 34 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 30  1  6  0  0  0
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 25 33  1  0  0  0  0
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M  END
>  <Mol_ID> (2,105)
2105

>  <Formula> (2,105)
C18H37N5O9

>  <MolWeight> (2,105)
467.51448

>  <Cat> (2,105)
S2514

>  <Name> (2,105)
Tobramycin

>  <Synonyms> (2,105)
N/A

>  <Target> (2,105)
Antifection

>  <Form> (2,105)
Free Base

>  <CAS> (2,105)
32986-56-4

>  <URL> (2,105)
http://www.selleckchem.com/products/Tobramycin(free-base).html

$$$$
Inulin.cdx
csChFnd80/03291913072D

 24 24  0  0  0  0  0  0  0  0999 V2000
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A   24
?n?
M  END
>  <Mol_ID> (2,106)
2106

>  <Formula> (2,106)
C12H22O11R

>  <MolWeight> (2,106)
342.29648

>  <Cat> (2,106)
S2609

>  <Name> (2,106)
Inulin

>  <Synonyms> (2,106)
N/A

>  <Target> (2,106)
Others

>  <Form> (2,106)
Free Base

>  <CAS> (2,106)
9005-80-5

>  <URL> (2,106)
http://www.selleckchem.com/products/inulin.html

$$$$
RELENZA (zanamivir).cdx
csChFnd80/03291913072D

 24 24  0  0  0  0  0  0  0  0999 V2000
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  5 24  1  1  0  0  0
M  END
>  <Mol_ID> (2,107)
2107

>  <Formula> (2,107)
C12H20N4O7

>  <MolWeight> (2,107)
332.3098

>  <Cat> (2,107)
S3007

>  <Name> (2,107)
Zanamivir (Relenza)

>  <Synonyms> (2,107)
139110-80-8

>  <Target> (2,107)
Antifection

>  <Form> (2,107)
Free Base

>  <CAS> (2,107)
139110-80-8

>  <URL> (2,107)
http://www.selleckchem.com/products/zanamivir-relenza.html

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/03291913072D

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2108

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C11H6F3NO2S

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S8005

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SMI-4a

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N/A

>  <Target> (2,108)
Pim

>  <Form> (2,108)
Free Base

>  <CAS> (2,108)
438190-29-5

>  <URL> (2,108)
http://www.selleckchem.com/products/smi-4a.html

$$$$
VE-821.cdx
csChFnd80/03291913072D

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C18H16N4O3S

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368.40964

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S8007

>  <Name> (2,109)
VE-821

>  <Synonyms> (2,109)
N/A

>  <Target> (2,109)
ATM/ATR

>  <Form> (2,109)
Free Base

>  <CAS> (2,109)
1232410-49-9

>  <URL> (2,109)
http://www.selleckchem.com/products/ve-821.html

$$$$
SULFAPYRIDINE (sulfapyridine).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,110)
2110

>  <Formula> (2,110)
C11H11N3O2S

>  <MolWeight> (2,110)
249.28894

>  <Cat> (2,110)
S1617

>  <Name> (2,110)
Sulfapyridine (Dagenan)

>  <Synonyms> (2,110)
Coccoclase, Eubasin, Eubasinum, Haptocil

>  <Target> (2,110)
Antifection

>  <Form> (2,110)
Free Base

>  <CAS> (2,110)
144-83-2

>  <URL> (2,110)
http://www.selleckchem.com/products/Sulfapyridine(Dagenan).html

$$$$
RGD peptide.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,111)
2111

>  <Formula> (2,111)
C12H22N6O6

>  <MolWeight> (2,111)
346.33968

>  <Cat> (2,111)
S8008

>  <Name> (2,111)
RGD (Arg-Gly-Asp) Peptides

>  <Synonyms> (2,111)
Arginine-Glycine-Aspartic Acid

>  <Target> (2,111)
Integrase

>  <Form> (2,111)
Free Base

>  <CAS> (2,111)
99896-85-2

>  <URL> (2,111)
http://www.selleckchem.com/products/rgd-arg-gly-asp-peptides.html

$$$$
GSK2636771.cdx
csChFnd80/03291913072D

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2112

>  <Formula> (2,112)
C22H22F3N3O3

>  <MolWeight> (2,112)
433.4235896

>  <Cat> (2,112)
S8002

>  <Name> (2,112)
GSK2636771

>  <Synonyms> (2,112)
N/A

>  <Target> (2,112)
PI3K

>  <Form> (2,112)
Free Base

>  <CAS> (2,112)
1372540-25-4

>  <URL> (2,112)
http://www.selleckchem.com/products/gsk2636771.html

$$$$
ACY-1215.cdx
csChFnd80/03291913072D

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   10.8909    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1403    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3485    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5609    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1403    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,113)
2113

>  <Formula> (2,113)
C24H27N5O3

>  <MolWeight> (2,113)
433.50288

>  <Cat> (2,113)
S8001

>  <Name> (2,113)
ACY-1215

>  <Synonyms> (2,113)
N/A

>  <Target> (2,113)
HDAC

>  <Form> (2,113)
Free Base

>  <CAS> (2,113)
1316214-52-4

>  <URL> (2,113)
http://www.selleckchem.com/products/rocilinostat-acy-1215.html

$$$$
PQ 401.cdx
csChFnd80/03291913072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0588    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    6.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    0.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    8.3880    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 15  1  0  0  0  0
  4  8  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,114)
2114

>  <Formula> (2,114)
C18H16ClN3O2

>  <MolWeight> (2,114)
341.79154

>  <Cat> (2,114)
S8003

>  <Name> (2,114)
PQ 401

>  <Synonyms> (2,114)
N/A

>  <Target> (2,114)
IGF-1R

>  <Form> (2,114)
Free Base

>  <CAS> (2,114)
196868-63-0

>  <URL> (2,114)
http://www.selleckchem.com/products/pq-401.html

$$$$
Tenovin-1.cdx
csChFnd80/03291913072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703    6.3097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7828    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7828    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 15  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,115)
2115

>  <Formula> (2,115)
C20H23N3O2S

>  <MolWeight> (2,115)
369.48052

>  <Cat> (2,115)
S8000

>  <Name> (2,115)
Tenovin-1

>  <Synonyms> (2,115)
N/A

>  <Target> (2,115)
p53

>  <Form> (2,115)
Free Base

>  <CAS> (2,115)
380315-80-0

>  <URL> (2,115)
http://www.selleckchem.com/products/tenovin-1.html

$$$$
AG 18.cdx
csChFnd80/03291913072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  3  0  0  0  0
  9 13  3  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,116)
2116

>  <Formula> (2,116)
C10H6N2O2

>  <MolWeight> (2,116)
186.16684

>  <Cat> (2,116)
S8009

>  <Name> (2,116)
AG 18 (Tyrphostin 23)

>  <Synonyms> (2,116)
RG-50810

>  <Target> (2,116)
EGFR

>  <Form> (2,116)
Free Base

>  <CAS> (2,116)
118409-57-7

>  <URL> (2,116)
http://www.selleckchem.com/products/ag-18-tyrphostin-23.html

$$$$

csChFnd80/03291913072D

 37 40  0  0  0  0  0  0  0  0999 V2000
    8.2594    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    5.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    5.9824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7594    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555    1.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097    4.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.1244    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    2.7702    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7784    0.8147    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9594    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3594    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0594    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2594    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4594    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5594    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4594    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2594    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6594    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6594    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2594    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7594    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4594    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3594    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7594    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
  9 11  1  0  0  0  0
  4  7  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 24 33  2  0  0  0  0
 28 33  1  0  0  0  0
 23 27  1  0  0  0  0
 34 35  1  0  0  0  0
 31 34  1  0  0  0  0
 36 37  1  0  0  0  0
 30 36  1  0  0  0  0
 19 23  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,117)
2117

>  <Formula> (2,117)
C24H22F3N5O5

>  <MolWeight> (2,117)
517.4571896

>  <Cat> (2,117)
S8015

>  <Name> (2,117)
CEP-32496

>  <Synonyms> (2,117)
N/A

>  <Target> (2,117)
Raf

>  <Form> (2,117)
Free Base

>  <CAS> (2,117)
1188910-76-0

>  <URL> (2,117)
http://www.selleckchem.com/products/cep-32496.html

$$$$
CP 945598 hydrochloride.cdx
csChFnd80/03291913072D

 36 39  0  0  0  0  0  0  0  0999 V2000
    9.1765    7.5414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8962    8.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3030    8.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0142    7.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2978    6.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Cannabinoid Receptor

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686347-12-6

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http://www.selleckchem.com/products/cp-945598-hcl.html

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GPR

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885101-89-3

>  <URL> (2,119)
http://www.selleckchem.com/products/gw9508.html

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N/A

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Potassium Channel

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Fumarate

>  <CAS> (2,120)
1260141-27-2

>  <URL> (2,120)
http://www.selleckchem.com/products/tak-438.html

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1197958-12-5

>  <URL> (2,121)
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2122

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C18H23BrN2S

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S8021

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Vortioxetine (Lu AA21004) hydrobromide

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N/A

>  <Target> (2,122)
5-HT Receptor

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Hydrobromide

>  <CAS> (2,122)
960203-27-4

>  <URL> (2,122)
http://www.selleckchem.com/products/vortioxetine-lu-aa21004-hydrobromide.html

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GW 0742.cdx
csChFnd80/03291913072D

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C21H17F4NO3S2

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471.4881928

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GW0742

>  <Synonyms> (2,123)
N/A

>  <Target> (2,123)
PPAR

>  <Form> (2,123)
Free Base

>  <CAS> (2,123)
317318-84-6

>  <URL> (2,123)
http://www.selleckchem.com/products/gw0742.html

$$$$
PRX-08066 maleate.cdx
csChFnd80/03291913072D

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2124

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C23H21ClFN5O4S

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>  <Name> (2,124)
PRX-08066 Maleic acid

>  <Synonyms> (2,124)
N/A

>  <Target> (2,124)
5-HT Receptor

>  <Form> (2,124)
Maleate

>  <CAS> (2,124)
866206-55-5

>  <URL> (2,124)
http://www.selleckchem.com/products/prx-08066.html

$$$$
AZD5363.cdx
csChFnd80/03291913072D

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2125

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AZD5363

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Akt

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1143532-39-1

>  <URL> (2,125)
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$$$$
AG-1296.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,126)
2126

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C16H14N2O2

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S8024

>  <Name> (2,126)
Tyrphostin AG 1296 (AG 1296)

>  <Synonyms> (2,126)
N/A

>  <Target> (2,126)
PDGFR

>  <Form> (2,126)
Free Base

>  <CAS> (2,126)
146535-11-7

>  <URL> (2,126)
http://www.selleckchem.com/products/tyrphostin-ag-1296-ag-1296.html

$$$$
flt-3 inhibitor I(TCS 359).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,127)
2127

>  <Formula> (2,127)
C18H20N2O4S

>  <MolWeight> (2,127)
360.4274

>  <Cat> (2,127)
S8023

>  <Name> (2,127)
TCS 359

>  <Synonyms> (2,127)
N/A

>  <Target> (2,127)
FLT3

>  <Form> (2,127)
Free Base

>  <CAS> (2,127)
301305-73-7

>  <URL> (2,127)
http://www.selleckchem.com/products/tcs-359.html

$$$$
NSC23766.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,128)
2128

>  <Formula> (2,128)
C24H38Cl3N7

>  <MolWeight> (2,128)
530.96442

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S8031

>  <Name> (2,128)
NSC 23766

>  <Synonyms> (2,128)
N/A

>  <Target> (2,128)
Rac

>  <Form> (2,128)
HCl

>  <CAS> (2,128)
1177865-17-6

>  <URL> (2,128)
http://www.selleckchem.com/products/nsc-23766.html

$$$$
Pemirolast potassium.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,129)
2129

>  <Formula> (2,129)
C10H7KN6O

>  <MolWeight> (2,129)
266.30048

>  <Cat> (2,129)
S4008

>  <Name> (2,129)
Pemirolast (BMY 26517) potassium

>  <Synonyms> (2,129)
TWT-8152

>  <Target> (2,129)
Histamine Receptor

>  <Form> (2,129)
Potassium

>  <CAS> (2,129)
100299-08-9

>  <URL> (2,129)
http://www.selleckchem.com/products/pemirolast-bmy-26517-potassium.html

$$$$
Sodium Fluorophosphate.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,130)
2130

>  <Formula> (2,130)
FNa2O3P

>  <MolWeight> (2,130)
143.9499042

>  <Cat> (2,130)
S4013

>  <Name> (2,130)
Sodium Monofluorophosphate

>  <Synonyms> (2,130)
Sodium Fluorophosphate

>  <Target> (2,130)
Others
phosphatase

>  <Form> (2,130)
Disodium salt

>  <CAS> (2,130)
10163-15-2

>  <URL> (2,130)
http://www.selleckchem.com/products/sodium-monofluorophosphate.html

$$$$
IPI-145.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,131)
2131

>  <Formula> (2,131)
C22H17ClN6O

>  <MolWeight> (2,131)
416.86298

>  <Cat> (2,131)
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>  <Name> (2,131)
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>  <Synonyms> (2,131)
N/A

>  <Target> (2,131)
PI3K

>  <Form> (2,131)
Free Base

>  <CAS> (2,131)
1201438-56-3

>  <URL> (2,131)
http://www.selleckchem.com/products/ipi-145-ink1197.html

$$$$
UPF-1069.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,132)
2132

>  <Formula> (2,132)
C17H13NO3

>  <MolWeight> (2,132)
279.29002

>  <Cat> (2,132)
S8038 

>  <Name> (2,132)
UPF 1069

>  <Synonyms> (2,132)
N/A

>  <Target> (2,132)
PARP

>  <Form> (2,132)
Free Base

>  <CAS> (2,132)
1048371-03-4

>  <URL> (2,132)
http://www.selleckchem.com/products/upf-1069.html

$$$$
Necrostatin-1.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,133)
2133

>  <Formula> (2,133)
C13H13N3OS

>  <MolWeight> (2,133)
259.32682

>  <Cat> (2,133)
S8037 

>  <Name> (2,133)
Necrostatin-1

>  <Synonyms> (2,133)
N/A

>  <Target> (2,133)
TNF-alpha

>  <Form> (2,133)
Free Base

>  <CAS> (2,133)
4311-88-0

>  <URL> (2,133)
http://www.selleckchem.com/products/necrostatin-1.html

$$$$
(+)-Bicuculline.cdx
csChFnd80/03291913072D

 29 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,134)
2134

>  <Formula> (2,134)
C20H17NO6

>  <MolWeight> (2,134)
367.35208

>  <Cat> (2,134)
S7071

>  <Name> (2,134)
(+)-Bicuculline

>  <Synonyms> (2,134)
D-Bicuculline

>  <Target> (2,134)
GABA Receptor

>  <Form> (2,134)
Free Base

>  <CAS> (2,134)
485-49-4

>  <URL> (2,134)
http://www.selleckchem.com/products/bicuculline.html

$$$$
N-Methyl-D-aspartic acid£¨NMDA£©.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,135)
2135

>  <Formula> (2,135)
C5H9NO4

>  <MolWeight> (2,135)
147.12926

>  <Cat> (2,135)
S7072

>  <Name> (2,135)
NMDA (N-Methyl-D-aspartic acid)

>  <Synonyms> (2,135)
N/A

>  <Target> (2,135)
GluR

>  <Form> (2,135)
Free Base

>  <CAS> (2,135)
6384-92-5

>  <URL> (2,135)
http://www.selleckchem.com/products/nmda-n-methyl-d-aspartic-acid.html

$$$$
netilmicin sulfate.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,136)
2136

>  <Formula> (2,136)
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>  <MolWeight> (2,136)
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>  <Cat> (2,136)
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>  <Name> (2,136)
Netilmicin Sulfate

>  <Synonyms> (2,136)
N/A

>  <Target> (2,136)
Antifection

>  <Form> (2,136)
Sulfate

>  <CAS> (2,136)
7664-93-9

>  <URL> (2,136)
http://www.selleckchem.com/products/netilmicin-sulfate.html

$$$$
ABT-199.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,137)
2137

>  <Formula> (2,137)
C45H50ClN7O7S

>  <MolWeight> (2,137)
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>  <Cat> (2,137)
S8048

>  <Name> (2,137)
Venetoclax (ABT-199, GDC-0199)

>  <Synonyms> (2,137)
N/A

>  <Target> (2,137)
Bcl-2

>  <Form> (2,137)
Free Base

>  <CAS> (2,137)
1257044-40-8

>  <URL> (2,137)
http://www.selleckchem.com/products/abt-199.html

$$$$
Birinapant (TL32711).cdx
csChFnd80/03291913072D

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2138

>  <Formula> (2,138)
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806.9408464

>  <Cat> (2,138)
S7015

>  <Name> (2,138)
Birinapant (TL32711)

>  <Synonyms> (2,138)
N/A

>  <Target> (2,138)
Caspase

>  <Form> (2,138)
Free Base

>  <CAS> (2,138)
1260251-31-7

>  <URL> (2,138)
http://www.selleckchem.com/products/birinapant-tl32711.html

$$$$
IWR-1(endo-IWR 1).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,139)
2139

>  <Formula> (2,139)
C26H21N3O3

>  <MolWeight> (2,139)
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>  <Cat> (2,139)
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>  <Name> (2,139)
IWR-1-endo

>  <Synonyms> (2,139)
IWR-1

>  <Target> (2,139)
Wnt/beta-catenin

>  <Form> (2,139)
Free Base

>  <CAS> (2,139)
1127442-82-3

>  <URL> (2,139)
http://www.selleckchem.com/products/iwr-1-endo.html

$$$$
Oprozomib (ONX 0912).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,140)
2140

>  <Formula> (2,140)
C25H32N4O7S

>  <MolWeight> (2,140)
532.60918

>  <Cat> (2,140)
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>  <Name> (2,140)
Oprozomib (ONX 0912)

>  <Synonyms> (2,140)
N/A

>  <Target> (2,140)
Proteasome

>  <Form> (2,140)
Free Base

>  <CAS> (2,140)
935888-69-0

>  <URL> (2,140)
http://www.selleckchem.com/products/oprozomib-onx-0912.html

$$$$
VX661.cdx
csChFnd80/03291913072D

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>  <URL> (2,141)
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N/A

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SGLT

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Free Base

>  <CAS> (2,142)
864070-44-0

>  <URL> (2,142)
http://www.selleckchem.com/products/empagliflozin-bi10773.html

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(+)-JQ1

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BET

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>  <CAS> (2,143)
1268524-70-4

>  <URL> (2,143)
http://www.selleckchem.com/products/jq1.html

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GSK J4 HCl

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Histone Demethylase

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1373423-53-0(free base)

>  <URL> (2,144)
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M  END
>  <Mol_ID> (2,145)
2145

>  <Formula> (2,145)
C8H5NO4S

>  <MolWeight> (2,145)
211.1946

>  <Cat> (2,145)
S7024

>  <Name> (2,145)
Stattic

>  <Synonyms> (2,145)
N/A

>  <Target> (2,145)
STAT

>  <Form> (2,145)
Free Base

>  <CAS> (2,145)
19983-44-9

>  <URL> (2,145)
http://www.selleckchem.com/products/stattic.html

$$$$
Tariquidar.cdx
csChFnd80/03291913072D

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 46 48  1  0  0  0  0
M  END
>  <Mol_ID> (2,146)
2146

>  <Formula> (2,146)
C38H38N4O6

>  <MolWeight> (2,146)
646.73152

>  <Cat> (2,146)
S8028

>  <Name> (2,146)
Tariquidar

>  <Synonyms> (2,146)
N/A

>  <Target> (2,146)
P-gp

>  <Form> (2,146)
Free Base

>  <CAS> (2,146)
206873-63-4

>  <URL> (2,146)
http://www.selleckchem.com/products/tariquidar.html

$$$$
WY 14643.cdx
csChFnd80/03291913072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.0332    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,147)
2147

>  <Formula> (2,147)
C14H14ClN3O2S

>  <MolWeight> (2,147)
323.79786

>  <Cat> (2,147)
S8029

>  <Name> (2,147)
WY 14643 (Pirinixic Acid)

>  <Synonyms> (2,147)
N/A

>  <Target> (2,147)
PPAR

>  <Form> (2,147)
Free Base

>  <CAS> (2,147)
50892-23-4

>  <URL> (2,147)
http://www.selleckchem.com/products/wy-14643-pirinixic-acid.html

$$$$
Hexamethonium bromide.cdx
csChFnd80/03291913072D

 16 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,148)
2148

>  <Formula> (2,148)
C12H30Br2N2

>  <MolWeight> (2,148)
362.188

>  <Cat> (2,148)
S4069

>  <Name> (2,148)
Hexamethonium Dibromide

>  <Synonyms> (2,148)
N/A

>  <Target> (2,148)
AChR

>  <Form> (2,148)
Dibromide

>  <CAS> (2,148)
55-97-0

>  <URL> (2,148)
http://www.selleckchem.com/products/hexamethonium-bromide.html

$$$$
GW2580.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,149)
2149

>  <Formula> (2,149)
C20H22N4O3

>  <MolWeight> (2,149)
366.41368

>  <Cat> (2,149)
S8042

>  <Name> (2,149)
GW2580

>  <Synonyms> (2,149)
N/A

>  <Target> (2,149)
CSF-1R

>  <Form> (2,149)
Free Base

>  <CAS> (2,149)
870483-87-7

>  <URL> (2,149)
http://www.selleckchem.com/products/gw2580.html

$$$$
Flavoxate HCL.cdx
csChFnd80/03291913072D

 30 32  0  0  0  0  0  0  0  0999 V2000
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    3.6379    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    6.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    4.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    7.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1964    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    8.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1964    6.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3947    4.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    9.6972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3947    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302   10.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   10.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302   11.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   11.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   12.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5789    9.7292    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,150)
2150

>  <Formula> (2,150)
C24H26ClNO4

>  <MolWeight> (2,150)
427.92054

>  <Cat> (2,150)
S4027

>  <Name> (2,150)
Flavoxate HCl

>  <Synonyms> (2,150)
N/A

>  <Target> (2,150)
AChR

>  <Form> (2,150)
hydrochloride

>  <CAS> (2,150)
3717-88-2

>  <URL> (2,150)
http://www.selleckchem.com/products/flavoxate-hcl.html

$$$$
Butein.cdx
csChFnd80/03291913072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6599    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    3.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    5.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0837    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    5.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    4.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    3.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7197    4.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9342    3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9365    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1452    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,151)
2151

>  <Formula> (2,151)
C15H12O5

>  <MolWeight> (2,151)
272.25278

>  <Cat> (2,151)
S8036

>  <Name> (2,151)
Butein

>  <Synonyms> (2,151)
N/A

>  <Target> (2,151)
EGFR

>  <Form> (2,151)
Free Base

>  <CAS> (2,151)
487-52-5

>  <URL> (2,151)
https://www.selleckchem.com/products/butein.html

$$$$
Mildronate.cdx
csChFnd80/03291913072D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1623    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9621    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,152)
2152

>  <Formula> (2,152)
C6H15N2O2+

>  <MolWeight> (2,152)
147.1955

>  <Cat> (2,152)
S4130

>  <Name> (2,152)
Mildronate

>  <Synonyms> (2,152)
N/A

>  <Target> (2,152)
Hydroxylase

>  <Form> (2,152)
Free Base

>  <CAS> (2,152)
76144-81-5

>  <URL> (2,152)
https://www.selleckchem.com/products/mildronate.html

$$$$
Succinylcholine Chloride Dihydrate.cdx
csChFnd80/03291913072D

 24 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.2492    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3448    5.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7350    5.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8808    6.1809    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    7.8746    4.7803    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,153)
2153

>  <Formula> (2,153)
C14H34Cl2N2O6

>  <MolWeight> (2,153)
397.33556

>  <Cat> (2,153)
S4121

>  <Name> (2,153)
Succinylcholine Chloride Dihydrate

>  <Synonyms> (2,153)
Suxamethonium Chloride Dihydrate

>  <Target> (2,153)
AChR

>  <Form> (2,153)
Chloride

>  <CAS> (2,153)
6101-15-1

>  <URL> (2,153)
https://www.selleckchem.com/products/succinylcholine-suxamethonium-chloride-dihydrate.html

$$$$
Terbutaline sulfate.cdx
csChFnd80/03291913072D

 37 36  0  0  0  0  0  0  0  0999 V2000
    8.9399   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274   11.2317    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1566   11.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5150   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274   12.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    8.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3026   11.2317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5857   11.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0901   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901   11.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777    9.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901    9.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274    4.2073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1566    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5150    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3026    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5857    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0901    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901    4.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901    2.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    7.3065    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    6.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    8.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 26  2  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (2,154)
2154

>  <Formula> (2,154)
C24H40N2O10S

>  <MolWeight> (2,154)
548.6468

>  <Cat> (2,154)
S4127

>  <Name> (2,154)
Terbutaline Sulfate

>  <Synonyms> (2,154)
N/A

>  <Target> (2,154)
Adrenergic Receptor

>  <Form> (2,154)
Sulfate

>  <CAS> (2,154)
23031-32-5 

>  <URL> (2,154)
https://www.selleckchem.com/products/terbutaline-sulfate.html

$$$$
AMG-517.cdx
csChFnd80/03291913072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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TRPV

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Free Base

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659730-32-2

>  <URL> (2,155)
https://www.selleckchem.com/products/amg-517.html

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>  <Mol_ID> (2,156)
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Macitentan

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ACT-064992

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Endothelin Receptor

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Free Base

>  <CAS> (2,156)
441798-33-0

>  <URL> (2,156)
https://www.selleckchem.com/products/macitentan.html

$$$$
Zebularine.cdx
csChFnd80/03291913072D

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Zebularine

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DNA Methyltransferase

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>  <CAS> (2,157)
654065

>  <URL> (2,157)
https://www.selleckchem.com/products/zebularine.html

$$$$
GSK3787.cdx
csChFnd80/03291913072D

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PPAR

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188591-46-0

>  <URL> (2,158)
https://www.selleckchem.com/products/gsk3787.html

$$$$
(-)-Blebbistatin.cdx
csChFnd80/03291913072D

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C18H16N2O2

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N/A

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ATPase

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>  <CAS> (2,159)
856925-71-8

>  <URL> (2,159)
https://www.selleckchem.com/products/blebbistatin.html

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GDC-0349.cdx
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489415-96-5

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c-Met 

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1022150-57-7

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PI3K 

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956958-53-5

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DHFR, DNA/RNA Synthesis

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150399-23-8

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$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,168)
2168

>  <Formula> (2,168)
C16H15BrClN5O4S

>  <MolWeight> (2,168)
488.7434

>  <Cat> (2,168)
S1205

>  <Name> (2,168)
PIK-75 

>  <Synonyms> (2,168)
N/A

>  <Target> (2,168)
PI3K, DNA-PK

>  <Form> (2,168)
Hydrochloride

>  <CAS> (2,168)
372196-77-5

>  <URL> (2,168)
http://www.selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
Imiquimod.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,169)
2169

>  <Formula> (2,169)
C14H16N4

>  <MolWeight> (2,169)
240.30364

>  <Cat> (2,169)
S1211

>  <Name> (2,169)
Imiquimod

>  <Synonyms> (2,169)
Aldara

>  <Target> (2,169)
Immunology & Inflammation related

>  <Form> (2,169)
Free Base

>  <CAS> (2,169)
99011-02-6

>  <URL> (2,169)
http://www.selleckchem.com/products/Imiquimod.html

$$$$
Bleomycin sulfate.cdx
csChFnd80/03291913072D

102106  0  0  0  0  0  0  0  0999 V2000
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 88 82  2  0  0  0  0
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 87 90  1  0  0  0  0
 85 91  1  0  0  0  0
 91 92  1  0  0  0  0
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 99100  1  0  0  0  0
100101  1  0  0  0  0
100102  2  0  0  0  0
 25 23  1  6  0  0  0
M  END
>  <Mol_ID> (2,170)
2170

>  <Formula> (2,170)
C55H85N17O25S4

>  <MolWeight> (2,170)
1512.6223

>  <Cat> (2,170)
S1214

>  <Name> (2,170)
Bleomycin sulfate

>  <Synonyms> (2,170)
Blenoxane

>  <Target> (2,170)
DNA/RNA Synthesis

>  <Form> (2,170)
Sulfate

>  <CAS> (2,170)
9041-93-4

>  <URL> (2,170)
http://www.selleckchem.com/products/Bleomycin-sulfate.html

$$$$
Carboplatin.cdx
csChFnd80/03291913072D

 13 10  0  0  0  0  0  0  0  0999 V2000
    3.2875    2.4207    0.0000 Pt  0  2  0  0  0  0  0  0  0  0  0  0
    3.9875    1.2082    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3875    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.6331    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0851    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0851    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0674    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774    3.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
>  <Mol_ID> (2,171)
2171

>  <Formula> (2,171)
C6H12N2O4Pt

>  <MolWeight> (2,171)
371.24848

>  <Cat> (2,171)
S1215

>  <Name> (2,171)
Carboplatin

>  <Synonyms> (2,171)
Paraplatin

>  <Target> (2,171)
DNA/RNA Synthesis

>  <Form> (2,171)
Free Base

>  <CAS> (2,171)
41575-94-4

>  <URL> (2,171)
http://www.selleckchem.com/products/Carboplatin.html

$$$$
Eloxatin (Oxaliplatin).cdx
csChFnd80/03291913072D

 15 13  0  0  0  0  0  0  0  0999 V2000
    7.6418    1.5200    0.0000 Pt  0  2  0  0  0  0  0  0  0  0  0  0
    8.4646    0.3874    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7961    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    2.6527    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9248    3.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9248    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  6  0  0  0
 12 15  1  1  0  0  0
M  END
>  <Mol_ID> (2,172)
2172

>  <Formula> (2,172)
C8H14N2O4Pt

>  <MolWeight> (2,172)
397.28576

>  <Cat> (2,172)
S1224

>  <Name> (2,172)
Oxaliplatin (Eloxatin)

>  <Synonyms> (2,172)
Eloxatin

>  <Target> (2,172)
DNA/RNA Synthesis 

>  <Form> (2,172)
Free Base

>  <CAS> (2,172)
61825-94-3

>  <URL> (2,172)
http://www.selleckchem.com/products/Eloxatin.html

$$$$
S1037.cdx
csChFnd80/03291913072D

 31 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,173)
2173

>  <Formula> (2,173)
C25H52NO4P

>  <MolWeight> (2,173)
461.658441

>  <Cat> (2,173)
S1037

>  <Name> (2,173)
Perifosine (KRX-0401)

>  <Synonyms> (2,173)
NSC639966

>  <Target> (2,173)
Akt

>  <Form> (2,173)
Free Base

>  <CAS> (2,173)
157716-52-4

>  <URL> (2,173)
http://www.selleckchem.com/products/Perifosine.html

$$$$
Camptothecine.cdx
csChFnd80/03291913072D

 26 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    1.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    1.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  1  0  0  0
 16 17  1  0  0  0  0
  3 18  1  6  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 13  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,174)
2174

>  <Formula> (2,174)
C20H16N2O4

>  <MolWeight> (2,174)
348.35204

>  <Cat> (2,174)
S1288

>  <Name> (2,174)
Camptothecin

>  <Synonyms> (2,174)
N/A

>  <Target> (2,174)
Topoisomerase

>  <Form> (2,174)
Free Base

>  <CAS> (2,174)
2114454

>  <URL> (2,174)
http://www.selleckchem.com/products/Camptothecine.html

$$$$
Oxibendazole.cdx
csChFnd80/03291913072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8329    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5073    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9024    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8097    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,175)
2175

>  <Formula> (2,175)
C12H15N3O3

>  <MolWeight> (2,175)
249.2658

>  <Cat> (2,175)
S1851

>  <Name> (2,175)
Oxibendazole

>  <Synonyms> (2,175)
N/A

>  <Target> (2,175)
Others

>  <Form> (2,175)
Free Base

>  <CAS> (2,175)
20559-55-1

>  <URL> (2,175)
http://www.selleckchem.com/products/oxibendazole.html

$$$$
D-glutamine.cdx
csChFnd80/03291913072D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  9  2  0  0  0  0
  5 10  1  6  0  0  0
M  END
>  <Mol_ID> (2,176)
2176

>  <Formula> (2,176)
C5H10N2O3

>  <MolWeight> (2,176)
146.1445

>  <Cat> (2,176)
S1893

>  <Name> (2,176)
D-glutamine

>  <Synonyms> (2,176)
N/A

>  <Target> (2,176)
GluR

>  <Form> (2,176)
Free Base

>  <CAS> (2,176)
5959-95-5

>  <URL> (2,176)
http://www.selleckchem.com/products/D-glutamine.html

$$$$
Irsogladine.cdx
csChFnd80/03291913072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6879    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,177)
2177

>  <Formula> (2,177)
C9H7Cl2N5

>  <MolWeight> (2,177)
256.09138

>  <Cat> (2,177)
S1929

>  <Name> (2,177)
Irsogladine

>  <Synonyms> (2,177)
N/A

>  <Target> (2,177)
AChR,PDE

>  <Form> (2,177)
Free Base

>  <CAS> (2,177)
57381-26-7

>  <URL> (2,177)
http://www.selleckchem.com/products/Irsogladine-maleate.html

$$$$
Danofloxacin mesylate.cdx
csChFnd80/03291913072D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.2474    5.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4337    4.7510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2577    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9512    4.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4337    3.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6567    5.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600    7.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9930    7.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386    5.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1183    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537    2.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6567    6.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600    8.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357    4.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8692    7.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842    7.5419    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775    5.0749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9877    5.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0713    6.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8692    8.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    7.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507    4.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    5.6707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1863    5.0384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236    3.8519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723    6.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    1.3903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3641    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045    1.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    2.7440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 27  1  1  0  0  0
 19 24  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  6  0  0  0
 25 26  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (2,178)
2178

>  <Formula> (2,178)
C20H24FN3O6S

>  <MolWeight> (2,178)
453.4844632

>  <Cat> (2,178)
S3058

>  <Name> (2,178)
Danofloxacin Mesylate

>  <Synonyms> (2,178)
N/A

>  <Target> (2,178)
Antifection

>  <Form> (2,178)
Mesylate

>  <CAS> (2,178)
119478-55-6

>  <URL> (2,178)
http://www.selleckchem.com/products/danofloxacin-mesylate.html

$$$$
Pamidronate Disodium.cdx
csChFnd80/03291913072D

 15 12  0  0  0  0  0  0  0  0999 V2000
    3.7772    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772    1.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.9748    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.5647    2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0726    0.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    3.6748    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5647    3.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    4.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.8886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,179)
2179

>  <Formula> (2,179)
C3H9NNa2O7P2

>  <MolWeight> (2,179)
279.033122

>  <Cat> (2,179)
S1311

>  <Name> (2,179)
Pamidronate Disodium

>  <Synonyms> (2,179)
Aredia

>  <Target> (2,179)
Others

>  <Form> (2,179)
Disodium salt

>  <CAS> (2,179)
57248-88-1

>  <URL> (2,179)
http://www.selleckchem.com/products/Pamidronate-Disodium.html

$$$$
Ellagic acid.cdx
csChFnd80/03291913072D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  1  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  2  0  0  0  0
  9 20  1  0  0  0  0
  8 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,180)
2180

>  <Formula> (2,180)
C14H6O8

>  <MolWeight> (2,180)
302.19264

>  <Cat> (2,180)
S1327

>  <Name> (2,180)
Ellagic acid

>  <Synonyms> (2,180)
N/A

>  <Target> (2,180)
Topoisomerases

>  <Form> (2,180)
Free Base

>  <CAS> (2,180)
476-66-4

>  <URL> (2,180)
http://www.selleckchem.com/products/Ellagic-acid.html

$$$$
Gabapentin hcl.cdx
csChFnd80/03291913072D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    4.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    4.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    0.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3080    2.4150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,181)
2181

>  <Formula> (2,181)
C9H18ClNO2

>  <MolWeight> (2,181)
207.69772

>  <Cat> (2,181)
S1338

>  <Name> (2,181)
Gabapentin Hydrochloride

>  <Synonyms> (2,181)
Gabarone, Neurontin

>  <Target> (2,181)
GABA Receptor

>  <Form> (2,181)
Hydrochloride

>  <CAS> (2,181)
60142-95-2

>  <URL> (2,181)
http://www.selleckchem.com/products/Gabapentin.html

$$$$
Granisetron Hydrochloride.cdx
csChFnd80/03291913072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.9899    4.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    5.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    6.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    7.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    7.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    4.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044    5.2444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    6.5514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    7.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894    2.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    2.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8325    2.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025    3.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7025    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0569    2.2390    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4030    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7031    3.0966    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3486    2.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9155    2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6945    3.5913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8083    4.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1030    0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 18  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,182)
2182

>  <Formula> (2,182)
C18H25ClN4O

>  <MolWeight> (2,182)
348.8703

>  <Cat> (2,182)
S1345

>  <Name> (2,182)
Granisetron HCl

>  <Synonyms> (2,182)
Kytril

>  <Target> (2,182)
5-HT Receptor

>  <Form> (2,182)
Hydrochloride

>  <CAS> (2,182)
107007-99-8

>  <URL> (2,182)
http://www.selleckchem.com/products/Granisetron-Hydrochloride.html

$$$$
Ketoconazole.cdx
csChFnd80/03291913072D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.3005   11.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382    9.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    9.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428   10.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528   11.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   12.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   13.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   14.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   13.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718   12.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617   11.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476   14.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7589    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    7.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5724    6.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5030    6.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9360    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 20 23  1  1  0  0  0
 20 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (2,183)
2183

>  <Formula> (2,183)
C26H28Cl2N4O4

>  <MolWeight> (2,183)
531.43092

>  <Cat> (2,183)
S1353

>  <Name> (2,183)
Ketoconazole

>  <Synonyms> (2,183)
Nizoral, Extina, Xolegel, Kuric

>  <Target> (2,183)
P450

>  <Form> (2,183)
Free Base

>  <CAS> (2,183)
65277-42-1

>  <URL> (2,183)
http://www.selleckchem.com/products/Ketoconazole.html

$$$$
bms-707035.cdx
csChFnd80/03291913072D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.6406    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    7.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 19 23  2  0  0  0  0
 21 24  2  0  0  0  0
M  END
>  <Mol_ID> (2,184)
2184

>  <Formula> (2,184)
C18H11N3O2S

>  <MolWeight> (2,184)
333.36384

>  <Cat> (2,184)
S1360

>  <Name> (2,184)
GSK1059615

>  <Synonyms> (2,184)
N/A

>  <Target> (2,184)
PI3K, mTOR

>  <Form> (2,184)
Free Base

>  <CAS> (2,184)
958852-01-2

>  <URL> (2,184)
http://www.selleckchem.com/products/GSK1059615.html

$$$$
Cefoselis sulfate.cdx
csChFnd80/03291913072D

 41 43  0  0  0  0  0  0  0  0999 V2000
    7.7116    6.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7216    5.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0840    3.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4363    3.5638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262    4.5537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0639    5.9060    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262    2.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4162    3.5638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4262    1.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6344    5.2513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8113    3.5638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5089    2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8113    1.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9040    2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6016    1.1473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6016    3.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9967    1.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0322    4.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5595    5.6470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    2.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499    3.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4585    1.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3216    5.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6240    6.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1935    7.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1531    8.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406    8.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    6.6330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661    8.5698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    5.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335    5.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  5  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  1  0  0  0
  8 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 16  2  0  0  0  0
 20 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
 37 41  2  0  0  0  0
M  END
>  <Mol_ID> (2,185)
2185

>  <Formula> (2,185)
C19H24N8O10S3

>  <MolWeight> (2,185)
620.63646

>  <Cat> (2,185)
S1371

>  <Name> (2,185)
Cefoselis sulfate

>  <Synonyms> (2,185)
N/A

>  <Target> (2,185)
Others

>  <Form> (2,185)
Sulfate

>  <CAS> (2,185)
122841-12-7

>  <URL> (2,185)
http://www.selleckchem.com/products/Cefoselis-sulfate.html

$$$$
Dorzolamide HCL.cdx
csChFnd80/03291913072D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9646    1.4798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    2.6124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5826    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5570    2.4534    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  2 17  1  1  0  0  0
  3 18  2  0  0  0  0
  3 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,186)
2186

>  <Formula> (2,186)
C10H17ClN2O4S3

>  <MolWeight> (2,186)
360.90098

>  <Cat> (2,186)
S1375

>  <Name> (2,186)
Dorzolamide HCL

>  <Synonyms> (2,186)
Trusopt, Cosopt

>  <Target> (2,186)
Carbonic Anhydrase

>  <Form> (2,186)
Hydrochloride

>  <CAS> (2,186)
130693-82-2

>  <URL> (2,186)
http://www.selleckchem.com/products/Dorzolamide-HCL.html

$$$$
Mizoribine.cdx
csChFnd80/03291913072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1414    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7891    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9077    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2147    1.8493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2256    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847    1.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779    3.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3404    4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4594    6.0252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    5.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0779    2.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7337    5.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3670    6.2533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4935    3.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  3  7  1  1  0  0  0
  7  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  6  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  6  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,187)
2187

>  <Formula> (2,187)
C9H13N3O6

>  <MolWeight> (2,187)
259.21602

>  <Cat> (2,187)
S1384

>  <Name> (2,187)
Mizoribine (Bredinin)

>  <Synonyms> (2,187)
HE 69

>  <Target> (2,187)
DNA/RNA Synthesis

>  <Form> (2,187)
Free Base

>  <CAS> (2,187)
50924-49-7

>  <URL> (2,187)
http://www.selleckchem.com/products/Mizoribine.html

$$$$
S3003 Dinoprostone.cdx
csChFnd80/03291913072D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.2233    4.3749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0800    3.0487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9574    4.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4357    5.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747    2.7440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0700    2.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968    6.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6565    4.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887    1.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4149    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8647    5.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4049    1.3523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8647    6.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7572    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0425    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0782    7.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7471    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0782    8.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0994    1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909    9.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0894    0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5035    8.5652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909   10.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4416    0.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,188)
2188

>  <Formula> (2,188)
C20H32O5

>  <MolWeight> (2,188)
352.46508

>  <Cat> (2,188)
S3003

>  <Name> (2,188)
Dinoprostone

>  <Form> (2,188)
free base

>  <CAS> (2,188)
363-24-6

$$$$
Risedronate sodium.cdx
csChFnd80/03291913072D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7046    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    3.4022    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.5413    1.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790    1.3523    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    4.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    3.4022    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.1496    4.6146    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.2665    0.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1166    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1790    0.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,189)
2189

>  <Formula> (2,189)
C7H10NNaO7P2

>  <MolWeight> (2,189)
305.094092

>  <Cat> (2,189)
S1428

>  <Name> (2,189)
Risedronate sodium

>  <Synonyms> (2,189)
Actonel

>  <Target> (2,189)
Others

>  <Form> (2,189)
Sodium salt

>  <CAS> (2,189)
115436-72-1

>  <URL> (2,189)
http://www.selleckchem.com/products/Risedronate-sodium.html

$$$$
Varenicline tartrate.cdx
csChFnd80/03291913072D

 26 28  0  0  0  0  0  0  0  0999 V2000
   11.9597    2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    3.1637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7515    3.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9597    1.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3804    2.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5886    3.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7968    2.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    4.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3804    1.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5886    4.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875    1.5303    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3846    1.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829    2.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2659    2.8430    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6875    4.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5515    2.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9952    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3055    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859    3.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906    3.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923    2.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9894    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935    4.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    4.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970    1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  6  0  0  0
  5  9  1  6  0  0  0
  6 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 12  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,190)
2190

>  <Formula> (2,190)
C17H19N3O6

>  <MolWeight> (2,190)
361.34926

>  <Cat> (2,190)
S1440

>  <Name> (2,190)
Varenicline tartrate

>  <Synonyms> (2,190)
Chantix, Champix

>  <Target> (2,190)
AChR

>  <Form> (2,190)
Tartrate

>  <CAS> (2,190)
375815-87-5

>  <URL> (2,190)
http://www.selleckchem.com/products/Varenicline-tartrate.html

$$$$
Marbofloxacin.cdx
csChFnd80/03291913072D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.1743    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1743    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0241    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0241    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661    4.8903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6034    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0199    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2323    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7537    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6080    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
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>  <Mol_ID> (2,191)
2191

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C17H19FN4O4

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S1464

>  <Name> (2,191)
Marbofloxacin

>  <Synonyms> (2,191)
Marbocyl, Zeniquin

>  <Target> (2,191)
Topoisomerase

>  <Form> (2,191)
Free Base

>  <CAS> (2,191)
115550-35-1

>  <URL> (2,191)
http://www.selleckchem.com/products/Marbofloxacin.html

$$$$
LY2228820.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,192)
2192

>  <Formula> (2,192)
C26H37FN6O6S2

>  <MolWeight> (2,192)
612.7369832

>  <Cat> (2,192)
S1494

>  <Name> (2,192)
LY2228820

>  <Synonyms> (2,192)
N/A

>  <Target> (2,192)
p38 MAPK

>  <Form> (2,192)
Dimesylate

>  <CAS> (2,192)
862507-23-1

>  <URL> (2,192)
http://www.selleckchem.com/products/LY2228820.html

$$$$
ACEON (perindopril erbumine).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,193)
2193

>  <Formula> (2,193)
C23H43N3O5

>  <MolWeight> (2,193)
441.60462

>  <Cat> (2,193)
S1506

>  <Name> (2,193)
Perindopril Erbumine (Aceon)

>  <Synonyms> (2,193)
Perindopril, Coversyl

>  <Target> (2,193)
RAAS

>  <Form> (2,193)
t-Butylamine

>  <CAS> (2,193)
107133-36-8

>  <URL> (2,193)
http://www.selleckchem.com/products/Perindopril-Erbumine(Aceon).html

$$$$
IRBESARTAN (irbesartan).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,194)
2194

>  <Formula> (2,194)
C25H28N6O

>  <MolWeight> (2,194)
428.52942

>  <Cat> (2,194)
S1507

>  <Name> (2,194)
Irbesartan (Avapro)

>  <Synonyms> (2,194)
BMS-186295, SR-47436                                                                          

>  <Target> (2,194)
RAAS

>  <Form> (2,194)
Free Base

>  <CAS> (2,194)
138402-11-6

>  <URL> (2,194)
http://www.selleckchem.com/products/Irbesartan(Avapro).html

$$$$
CHIBROXIN (norfloxacin).cdx
csChFnd80/03291913072D

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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 18 19  1  0  0  0  0
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M  END
>  <Mol_ID> (2,195)
2195

>  <Formula> (2,195)
C16H18FN3O3

>  <MolWeight> (2,195)
319.3308232

>  <Cat> (2,195)
S1509

>  <Name> (2,195)
Norfloxacin (Norxacin)

>  <Synonyms> (2,195)
Chibroxin, MK-366, Baccidal, Sebercim, Zoroxin 

>  <Target> (2,195)
Others

>  <Form> (2,195)
Free Base

>  <CAS> (2,195)
70458-96-7

>  <URL> (2,195)
http://www.selleckchem.com/products/Norfloxacin(Norxacin).html

$$$$
Cidofovir .cdx
csChFnd80/03291913072D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  6  1  2  0  0  0  0
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 11 12  1  0  0  0  0
 10 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,196)
2196

>  <Formula> (2,196)
C8H14N3O6P

>  <MolWeight> (2,196)
279.187021

>  <Cat> (2,196)
S1516

>  <Name> (2,196)
Cidofovir (Vistide)

>  <Synonyms> (2,196)
Vistide

>  <Target> (2,196)
Others

>  <Form> (2,196)
Free Base

>  <CAS> (2,196)
113852-37-2

>  <URL> (2,196)
http://www.selleckchem.com/products/Cidofovir.html

$$$$
NEOPROFEN (ibuprofen lysine).cdx
csChFnd80/03291913072D

 25 24  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    8.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249   11.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7320    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  1  0  0  0
 16 24  1  0  0  0  0
 16 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,197)
2197

>  <Formula> (2,197)
C19H32N2O4

>  <MolWeight> (2,197)
352.46838

>  <Cat> (2,197)
S1518

>  <Name> (2,197)
Ibuprofen Lysine (NeoProfen)

>  <Synonyms> (2,197)
NeoProfen

>  <Target> (2,197)
COX

>  <Form> (2,197)
Lysine

>  <CAS> (2,197)
57469-77-9

>  <URL> (2,197)
http://www.selleckchem.com/products/Ibuprofen-Lysine(Motrin).html

$$$$
CCT129202.cdx
csChFnd80/03291913072D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 25 20  1  0  0  0  0
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 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 30  2  0  0  0  0
M  END
>  <Mol_ID> (2,198)
2198

>  <Formula> (2,198)
C23H25ClN8OS

>  <MolWeight> (2,198)
497.0156

>  <Cat> (2,198)
S1519

>  <Name> (2,198)
CCT129202

>  <Synonyms> (2,198)
N/A

>  <Target> (2,198)
Aurora Kinase

>  <Form> (2,198)
Free Base

>  <CAS> (2,198)
942947-93-5

>  <URL> (2,198)
http://www.selleckchem.com/products/CCT129202.html

$$$$
Tripelennamine hydrochloride.cdx
csChFnd80/03291913072D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.8000    4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.7206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.2957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.0833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
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  9 10  1  0  0  0  0
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  4 11  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,199)
2199

>  <Formula> (2,199)
C16H22ClN3

>  <MolWeight> (2,199)
291.81898

>  <Cat> (2,199)
S3146

>  <Name> (2,199)
Tripelennamine HCl

>  <Synonyms> (2,199)
N/A 

>  <Target> (2,199)
Histamine Receptor

>  <Form> (2,199)
HCl

>  <CAS> (2,199)
154-69-8

>  <URL> (2,199)
http://www.selleckchem.com/products/tripelennamine-hydrochloride.html

$$$$
RISPERIDONE (risperidone).cdx
csChFnd80/03291913072D

 30 34  0  0  0  0  0  0  0  0999 V2000
   12.6402    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6402    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4900    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8667    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2361    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1251    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,200)
2200

>  <Formula> (2,200)
C23H27FN4O2

>  <MolWeight> (2,200)
410.4844832

>  <Cat> (2,200)
S1615

>  <Name> (2,200)
Risperidone (Risperdal)

>  <Synonyms> (2,200)
R 64 766, Risperdal

>  <Target> (2,200)
5-HT Receptor

>  <Form> (2,200)
Free Base

>  <CAS> (2,200)
106266-06-2

>  <URL> (2,200)
http://www.selleckchem.com/products/Risperidone(Risperdal).html

$$$$

csChFnd80/03291913072D

 18 14  0  0  0  0  0  0  0  0999 V2000
    2.3279    4.0457    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.7367    2.8617    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9064    2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574    2.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699    2.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5823    2.7207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3178    5.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    5.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6589    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    3.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    1.2855    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    0.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111    1.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5727    3.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7797   11.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236   11.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016    1.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  2 15  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,201)
2201

>  <Formula> (2,201)
C4H18NNaO10P2

>  <MolWeight> (2,201)
325.123712

>  <Cat> (2,201)
S1624

>  <Name> (2,201)
Alendronate sodium trihydrate

>  <Synonyms> (2,201)
N/A

>  <Target> (2,201)
Others

>  <Form> (2,201)
Sodium Salt

>  <CAS> (2,201)
121268-17-5

>  <URL> (2,201)
http://www.selleckchem.com/products/Alendronate-Sodium(Fosamax).html

$$$$
Oxacillin sodium monohydrate.cdx
csChFnd80/03291913072D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.7353    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026    0.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    5.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    5.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1948    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2553    3.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428    3.1372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6879    4.5576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629    4.2659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8629    4.2659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8629    5.6659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629    5.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1943    3.8333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0172    4.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1943    6.0986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4763    6.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2297    5.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2297    4.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6255    7.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6446    2.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    8.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9901    7.7155    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.1396    7.6708    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.1784    1.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 14  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 16  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 19 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  1  0  0  0
 17 27  1  1  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,202)
2202

>  <Formula> (2,202)
C19H20N3NaO6S

>  <MolWeight> (2,202)
441.43337

>  <Cat> (2,202)
S2563

>  <Name> (2,202)
Oxacillin sodium monohydrate

>  <Synonyms> (2,202)
N/A

>  <Target> (2,202)
Antifection

>  <Form> (2,202)
Sodium Salt & hydrate

>  <CAS> (2,202)
7240-38-2

>  <URL> (2,202)
http://www.selleckchem.com/products/Oxacillin-sodium-monohydrate.html

$$$$
ALDOMET (methyldopa).cdx
csChFnd80/03291913072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 10 15  1  6  0  0  0
M  END
>  <Mol_ID> (2,203)
2203

>  <Formula> (2,203)
C10H13NO4

>  <MolWeight> (2,203)
211.21452

>  <Cat> (2,203)
S1642

>  <Name> (2,203)
Methyldopa (Aldomet)

>  <Synonyms> (2,203)
Aldoril 

>  <Target> (2,203)
Others

>  <Form> (2,203)
Free Base

>  <CAS> (2,203)
555-30-6

>  <URL> (2,203)
http://www.selleckchem.com/products/Methyldopa(Aldomet).html

$$$$
DEMADEX (torsemide).cdx
csChFnd80/03291913072D

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.2494    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.9951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    8.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7411    8.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 15 23  2  0  0  0  0
 15 24  2  0  0  0  0
M  END
>  <Mol_ID> (2,204)
2204

>  <Formula> (2,204)
C16H20N4O3S

>  <MolWeight> (2,204)
348.42

>  <Cat> (2,204)
S1698

>  <Name> (2,204)
Torsemide (Demadex)

>  <Synonyms> (2,204)
Demadex

>  <Target> (2,204)
Others

>  <Form> (2,204)
Free Base

>  <CAS> (2,204)
56211-40-6

>  <URL> (2,204)
http://www.selleckchem.com/products/Torsemide(Demadex).html

$$$$
EPLERENONE (eplerenone).cdx
csChFnd80/03291913072D

 32 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.4248    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4345    7.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1693    7.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    9.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    2.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9704    2.9803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
 12 20  1  1  0  0  0
 14 21  1  6  0  0  0
 10 21  1  6  0  0  0
  8 22  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 29  1  1  0  0  0
 28 30  2  0  0  0  0
  9 31  1  1  0  0  0
 11 32  1  6  0  0  0
M  END
>  <Mol_ID> (2,205)
2205

>  <Formula> (2,205)
C24H30O6

>  <MolWeight> (2,205)
414.4914

>  <Cat> (2,205)
S1707

>  <Name> (2,205)
Eplerenone

>  <Synonyms> (2,205)
Inspra

>  <Target> (2,205)
Glucocorticoid Receptor

>  <Form> (2,205)
Free Base

>  <CAS> (2,205)
107724-20-9

>  <URL> (2,205)
http://www.selleckchem.com/products/Eplerenone(Inspra).html

$$$$
SOLATENE (beta carotene).cdx
csChFnd80/03291913072D

 40 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8382    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1358    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0447    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2571    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4696    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6862    2.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9029    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9029    4.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6862    5.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4696    4.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323    1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6862    1.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0647    4.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7671    5.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 12 34  1  0  0  0  0
 16 35  1  0  0  0  0
 21 36  1  0  0  0  0
 25 37  1  0  0  0  0
 29 38  1  0  0  0  0
 33 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,206)
2206

>  <Formula> (2,206)
C40H56

>  <MolWeight> (2,206)
536.87264

>  <Cat> (2,206)
S1767

>  <Name> (2,206)
Beta Carotene

>  <Synonyms> (2,206)
¦Â,¦Â-Carotene, Provitamin A, Solatene, ¦Â-Carotene 

>  <Target> (2,206)
Others

>  <Form> (2,206)
Free Base

>  <CAS> (2,206)
7235-40-7

>  <URL> (2,206)
http://www.selleckchem.com/products/Beta-Carotene.html

$$$$
Deferiprone.cdx
csChFnd80/03291913072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,207)
2207

>  <Formula> (2,207)
C7H9NO2

>  <MolWeight> (2,207)
139.15186

>  <Cat> (2,207)
S4067

>  <Name> (2,207)
Deferiprone

>  <Synonyms> (2,207)
N/A

>  <Target> (2,207)
Others

>  <Form> (2,207)
Free Base

>  <CAS> (2,207)
30652-11-0

>  <URL> (2,207)
http://www.selleckchem.com/products/deferiprone.html

$$$$
Levamisole Hydrochloride.cdx
csChFnd80/03291913072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.3322    3.9229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1551    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4866    3.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4866    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1551    5.0555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8181    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6410    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8181    5.0555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    3.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    0.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    1.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.9129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  4  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1 15  1  1  0  0  0
M  END
>  <Mol_ID> (2,208)
2208

>  <Formula> (2,208)
C11H13ClN2S

>  <MolWeight> (2,208)
240.75232

>  <Cat> (2,208)
S1939

>  <Name> (2,208)
(-)-Tetramisole 

>  <Synonyms> (2,208)
Ergamisol

>  <Target> (2,208)
Immunology & Inflammation related

>  <Form> (2,208)
Hydrochloride

>  <CAS> (2,208)
16595-80-5 

>  <URL> (2,208)
http://www.selleckchem.com/products/Levamisole-Hydrochloride(Ergamisol).html

$$$$
SEROMYCIN (cycloserine).cdx
csChFnd80/03291913072D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.1326    3.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    1.3315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5921    1.7626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  6  7  1  6  0  0  0
M  END
>  <Mol_ID> (2,209)
2209

>  <Formula> (2,209)
C3H6N2O2

>  <MolWeight> (2,209)
102.09194

>  <Cat> (2,209)
S1998

>  <Name> (2,209)
D-Cycloserine

>  <Synonyms> (2,209)
Seromycin

>  <Target> (2,209)
Antifection

>  <Form> (2,209)
Free Base

>  <CAS> (2,209)
68-41-7

>  <URL> (2,209)
http://www.selleckchem.com/products/D-Cycloserine.html

$$$$
Sodium butyrate.cdx
csChFnd80/03291913072D

  7  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (2,210)
2210

>  <Formula> (2,210)
C4H7NaO2

>  <MolWeight> (2,210)
110.08695

>  <Cat> (2,210)
S1999

>  <Name> (2,210)
Sodium butyrate

>  <Synonyms> (2,210)
Butyric acid sodium salt

>  <Target> (2,210)
HDAC

>  <Form> (2,210)
Sodium Salt

>  <CAS> (2,210)
156-54-7

>  <URL> (2,210)
http://www.selleckchem.com/products/Sodium-butyrate.html

$$$$
Sodium orthovanadate.cdx
csChFnd80/03291913072D

  8  4  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.0951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1000    2.0951    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.0951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4780    1.1175    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.0780    1.1175    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.7780   -0.2825    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,211)
2211

>  <Formula> (2,211)
Na3O4V

>  <MolWeight> (2,211)
183.90841

>  <Cat> (2,211)
S2000

>  <Name> (2,211)
Sodium orthovanadate

>  <Synonyms> (2,211)
N/A

>  <Target> (2,211)
ATPase

>  <Form> (2,211)
Sodium Salt

>  <CAS> (2,211)
13721-39-6

>  <URL> (2,211)
http://www.selleckchem.com/products/Sodium-orthovanadate.html

$$$$
Taurine.cdx
csChFnd80/03291913072D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (2,212)
2212

>  <Formula> (2,212)
C2H7NO3S

>  <MolWeight> (2,212)
125.14688

>  <Cat> (2,212)
S2008

>  <Name> (2,212)
Taurine

>  <Synonyms> (2,212)
2-Aminoethanesulfonic acid

>  <Target> (2,212)
Others

>  <Form> (2,212)
Free Base

>  <CAS> (2,212)
107-35-7

>  <URL> (2,212)
http://www.selleckchem.com/products/Taurine.html

$$$$
Rheochrysidin.cdx
csChFnd80/03291913072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,213)
2213

>  <Formula> (2,213)
C16H12O5

>  <MolWeight> (2,213)
284.26348

>  <Cat> (2,213)
S2395

>  <Name> (2,213)
Rheochrysidin (Physcione)

>  <Synonyms> (2,213)
Physcion, Physcione, Parietin, Emodin 3-methyl ether, NSC 251670 

>  <Target> (2,213)
Others

>  <Form> (2,213)
Free Base

>  <CAS> (2,213)
521-61-9

>  <URL> (2,213)
http://www.selleckchem.com/products/Rheochrysidin-Physcione.html

$$$$
Fudosteine.cdx
csChFnd80/03291913072D

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    1.2082    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  6  0  0  0
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 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,214)
2214

>  <Formula> (2,214)
C6H13NO3S

>  <MolWeight> (2,214)
179.23732

>  <Cat> (2,214)
S2129

>  <Name> (2,214)
Fudosteine

>  <Synonyms> (2,214)
N/A

>  <Target> (2,214)
Others

>  <Form> (2,214)
Free Base

>  <CAS> (2,214)
13189-98-5

>  <URL> (2,214)
http://www.selleckchem.com/products/Fudosteine.html

$$$$
Creatinine.cdx
csChFnd80/03291913072D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4641    0.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
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  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,215)
2215

>  <Formula> (2,215)
C4H7N3O

>  <MolWeight> (2,215)
113.11788

>  <Cat> (2,215)
S3102

>  <Name> (2,215)
Creatinine

>  <Synonyms> (2,215)
N/A 

>  <Target> (2,215)
Others

>  <Form> (2,215)
Free Base

>  <CAS> (2,215)
60-27-5

>  <URL> (2,215)
http://www.selleckchem.com/products/creatinine.html

$$$$
Neratinib.cdx
csChFnd80/03291913072D

 40 43  0  0  0  0  0  0  0  0999 V2000
    7.2536    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
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 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
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 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
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M  END
>  <Mol_ID> (2,216)
2216

>  <Formula> (2,216)
C30H29ClN6O3

>  <MolWeight> (2,216)
557.04266

>  <Cat> (2,216)
S2150

>  <Name> (2,216)
Neratinib (HKI-272)

>  <Synonyms> (2,216)
N/A 

>  <Target> (2,216)
HER2, EGFR

>  <Form> (2,216)
Free Base

>  <CAS> (2,216)
698387-09-6

>  <URL> (2,216)
http://www.selleckchem.com/products/Neratinib(HKI-272).html

$$$$
R 788.cdx
csChFnd80/03291913072D

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    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,217)
2217

>  <Formula> (2,217)
C23H24FN6Na2O9P

>  <MolWeight> (2,217)
624.4231642

>  <Cat> (2,217)
S2206

>  <Name> (2,217)
R935788 (Fostamatinib disodium)

>  <Synonyms> (2,217)
N/A 

>  <Target> (2,217)
Syk

>  <Form> (2,217)
Sodium Salt

>  <CAS> (2,217)
1025687-58-4

>  <URL> (2,217)
http://www.selleckchem.com/products/R788(Fostamatinib-disodium).html

$$$$
(-)-Huperzine A.cdx
csChFnd80/03291913072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2889    4.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    4.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014    4.9854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6513    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    6.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    7.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    6.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614    5.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    2.4207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7613    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 10  5  1  0  0  0  0
  3 13  1  6  0  0  0
  5 14  1  1  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (2,218)
2218

>  <Formula> (2,218)
C15H18N2O

>  <MolWeight> (2,218)
242.31622

>  <Cat> (2,218)
S2251

>  <Name> (2,218)
(-)-Huperzine A (HupA)

>  <Synonyms> (2,218)
N/A

>  <Target> (2,218)
AChR & GluR

>  <Form> (2,218)
Free Base

>  <CAS> (2,218)
102518-79-6

>  <URL> (2,218)
http://www.selleckchem.com/products/(-)-Huperzine-A.html

$$$$
Diosmin.cdx
csChFnd80/03291913072D

 43 47  0  0  0  0  0  0  0  0999 V2000
    1.2082   11.8830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082   10.4830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    9.7830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.8830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207   12.5830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   13.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  6  0  0  0
  5  9  1  6  0  0  0
  6 10  1  1  0  0  0
  3 11  1  1  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 15 19  1  1  0  0  0
 17 20  1  1  0  0  0
 14 21  1  6  0  0  0
 16 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 26  1  0  0  0  0
 27 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (2,219)
2219

>  <Formula> (2,219)
C28H32O15

>  <MolWeight> (2,219)
608.54468

>  <Cat> (2,219)
S2292

>  <Name> (2,219)
Diosmin

>  <Synonyms> (2,219)
N/A

>  <Target> (2,219)
Others

>  <Form> (2,219)
Free Base

>  <CAS> (2,219)
520-27-4

>  <URL> (2,219)
http://www.selleckchem.com/products/Diosmin.html

$$$$
Itraconazole.cdx
csChFnd80/03291913072D

 49 55  0  0  0  0  0  0  0  0999 V2000
   13.1467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6516    2.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6321    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    2.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    3.6075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0239    0.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9152    1.3875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   28.1897    1.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3184    1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9540    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5589    4.1158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7360    5.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045    4.8158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4045    3.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360    2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    6.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    5.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    3.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    2.1146    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3676    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0287    7.1546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4114    6.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0470    8.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    8.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
  8 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 33 36  1  1  0  0  0
 33 37  1  6  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 42 43  1  0  0  0  0
 40 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 45  1  0  0  0  0
M  END
>  <Mol_ID> (2,220)
2220

>  <Formula> (2,220)
C35H38Cl2N8O4

>  <MolWeight> (2,220)
705.63342

>  <Cat> (2,220)
S2476

>  <Name> (2,220)
Itraconazole (Sporanox)

>  <Synonyms> (2,220)
Sporanox

>  <Target> (2,220)
P450 (e.g. CYP17)

>  <Form> (2,220)
Free Base

>  <CAS> (2,220)
84625-61-6

>  <URL> (2,220)
http://www.selleckchem.com/products/Itraconazole(Sporanox).html

$$$$
Neostigmine bromide.cdx
csChFnd80/03291913072D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4429    0.6951    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,221)
2221

>  <Formula> (2,221)
C12H19BrN2O2

>  <MolWeight> (2,221)
303.19546

>  <Cat> (2,221)
S2490

>  <Name> (2,221)
Neostigmine bromide (Prostigmin)

>  <Synonyms> (2,221)
Prostigmin, Vagostigmin

>  <Target> (2,221)
AChR

>  <Form> (2,221)
Bromide

>  <CAS> (2,221)
114-80-7

>  <URL> (2,221)
http://www.selleckchem.com/products/Neostigmine-bromide(Prostigmin).html

$$$$
Methacycline hydrochloride.cdx
csChFnd80/03291913072D

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  7  8  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,222)
2222

>  <Formula> (2,222)
C22H23ClN2O8

>  <MolWeight> (2,222)
478.87962

>  <Cat> (2,222)
S2527

>  <Name> (2,222)
Methacycline hydrochloride (Physiomycine)

>  <Synonyms> (2,222)
Adriamicina, Ciclobiotic, Germiciclin, Londomycin, Metacyclin hydrochloride, Metadomus, Methacycline 

>  <Target> (2,222)
Antifection

>  <Form> (2,222)
Hydrochloride 

>  <CAS> (2,222)
3963-95-9

>  <URL> (2,222)
http://www.selleckchem.com/products/Methacycline-hydrochloride-Physiomycine.html

$$$$
7-Aminocephalosporanic acid.cdx
csChFnd80/03291913072D

 19 20  0  0  0  0  0  0  0  0999 V2000
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    2.3865    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.5990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5990    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8072    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0196    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2278    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,223)
2223

>  <Formula> (2,223)
C10H12N2O5S

>  <MolWeight> (2,223)
272.27768

>  <Cat> (2,223)
S2530

>  <Name> (2,223)
7-Aminocephalosporanic acid

>  <Synonyms> (2,223)
7-ACA 

>  <Target> (2,223)
Others

>  <Form> (2,223)
Free Base

>  <CAS> (2,223)
957-68-6

>  <URL> (2,223)
http://www.selleckchem.com/products/7-Aminocephalosporanic-acid.html

$$$$
ly404039.cdx
csChFnd80/03291913072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.3124    3.5473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,224)
2224

>  <Formula> (2,224)
C7H9NO6S

>  <MolWeight> (2,224)
235.21446

>  <Cat> (2,224)
S6001

>  <Name> (2,224)
LY2140023 (LY404039)

>  <Synonyms> (2,224)
N/A 

>  <Target> (2,224)
GluR

>  <Form> (2,224)
Free Base

>  <CAS> (2,224)
635318-11-5

>  <URL> (2,224)
http://www.selleckchem.com/products/LY2140023(LY404039).html

$$$$
Nxy-059.cdx
csChFnd80/03291913072D

 23 21  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  1  9  1  0  0  0  0
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  7 18  1  0  0  0  0
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  8 21  2  0  0  0  0
M  END
>  <Mol_ID> (2,225)
2225

>  <Formula> (2,225)
C11H13NNa2O7S2

>  <MolWeight> (2,225)
381.33296

>  <Cat> (2,225)
S6002

>  <Name> (2,225)
NXY-059 (Disufenton sodium)

>  <Synonyms> (2,225)
Cerovive, Disufenton Sodium

>  <Target> (2,225)
Others

>  <Form> (2,225)
Disodium salt

>  <CAS> (2,225)
168021-79-2

>  <URL> (2,225)
http://www.selleckchem.com/products/NXY-059.html

$$$$
untitled.cdx
csChFnd80/03291913072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    8.8086    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 15  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,226)
2226

>  <Formula> (2,226)
C15H9FN2O3

>  <MolWeight> (2,226)
284.2419632

>  <Cat> (2,226)
S6003

>  <Name> (2,226)
PTC124 (Ataluren)

>  <Synonyms> (2,226)
N/A 

>  <Target> (2,226)
CFTR

>  <Form> (2,226)
Free Base

>  <CAS> (2,226)
775304-57-9

>  <URL> (2,226)
http://www.selleckchem.com/products/PTC124.html

$$$$
untitled.cdx
csChFnd80/03291913072D

 29 31  0  0  0  0  0  0  0  0999 V2000
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S6005

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VX-702

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N/A

>  <Target> (2,227)
p38 MAPK 

>  <Form> (2,227)
Free Base

>  <CAS> (2,227)
745833-23-2

>  <URL> (2,227)
http://www.selleckchem.com/products/VX-702.html

$$$$
NUTRESTORE (glutamine).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,228)
2228

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C5H10N2O3

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146.1445

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S1749

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L-Glutamine

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N/A

>  <Target> (2,228)
Others

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Free Base

>  <CAS> (2,228)
56-85-9

>  <URL> (2,228)
http://www.selleckchem.com/products/Glutamine.html

$$$$
Ketanserin.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,229)
2229

>  <Formula> (2,229)
C22H22FN3O3

>  <MolWeight> (2,229)
395.4267832

>  <Cat> (2,229)
S2232

>  <Name> (2,229)
Ketanserin (Vulketan Gel)

>  <Synonyms> (2,229)
R 41468, Vulketan Gel

>  <Target> (2,229)
5-HT Receptor

>  <Form> (2,229)
Free Base

>  <CAS> (2,229)
74050-98-9

>  <URL> (2,229)
http://www.selleckchem.com/products/Ketanserin-Vulketan-Gel.html

$$$$
Hydralazine hydrochloride.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,230)
2230

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C8H9ClN4

>  <MolWeight> (2,230)
196.63686

>  <Cat> (2,230)
S2562

>  <Name> (2,230)
Hydralazine hydrochloride

>  <Synonyms> (2,230)
Apresoline

>  <Target> (2,230)
Others

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Hydrochloride

>  <CAS> (2,230)
304-20-1

>  <URL> (2,230)
http://www.selleckchem.com/products/Hydralazine-hydrochloride.html

$$$$
GSK256066.cdx
csChFnd80/03291913072D

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C27H26N4O5S

>  <MolWeight> (2,231)
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>  <Name> (2,231)
GSK256066

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GSK-256066

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PDE

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Free Base

>  <CAS> (2,231)
801312-28-7

>  <URL> (2,231)
http://www.selleckchem.com/products/gsk256066.html

$$$$
PK-1587.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,232)
2232

>  <Formula> (2,232)
C32H41N9O4

>  <MolWeight> (2,232)
615.72584

>  <Cat> (2,232)
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>  <Name> (2,232)
PF-05212384 (PKI-587)

>  <Synonyms> (2,232)
N/A 

>  <Target> (2,232)
mTOR, PI3K

>  <Form> (2,232)
Free Base

>  <CAS> (2,232)
1197160-78-3

>  <URL> (2,232)
http://www.selleckchem.com/products/pki587.html

$$$$
3.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,233)
2233

>  <Formula> (2,233)
C26H24F4N6O

>  <MolWeight> (2,233)
512.5019728

>  <Cat> (2,233)
S2157

>  <Name> (2,233)
Taladegib (LY2940680)

>  <Synonyms> (2,233)
N/A

>  <Target> (2,233)
Hedgehog, Smoothened

>  <Form> (2,233)
Free Base

>  <CAS> (2,233)
1258861-20-9

>  <URL> (2,233)
http://www.selleckchem.com/products/ly2940680.html

$$$$
Neomycin sulfate.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,234)
2234

>  <Formula> (2,234)
C23H48N6O17S

>  <MolWeight> (2,234)
712.72222

>  <Cat> (2,234)
S2568 

>  <Name> (2,234)
Neomycin sulfate

>  <Synonyms> (2,234)
N/A

>  <Target> (2,234)
Antifection

>  <Form> (2,234)
Sulfate

>  <CAS> (2,234)
1405-10-3

>  <URL> (2,234)
http://www.selleckchem.com/products/Neomycin-sulfate.html

$$$$
NU-7441(KU-57788).cdx
csChFnd80/03291913072D

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  1  2  2  0  0  0  0
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  3  4  1  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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  7 18  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,235)
2235

>  <Formula> (2,235)
C25H19NO3S

>  <MolWeight> (2,235)
413.48826

>  <Cat> (2,235)
S2638

>  <Name> (2,235)
NU7441(KU-57788)

>  <Synonyms> (2,235)
N/A 

>  <Target> (2,235)
DNA-PK, PI3K

>  <Form> (2,235)
Free Base

>  <CAS> (2,235)
503468-95-9 

>  <URL> (2,235)
http://www.selleckchem.com/products/nu7441.html

$$$$
SCH 900776.cdx
csChFnd80/03291913072D

 23 26  0  0  0  0  0  0  0  0999 V2000
    5.9324    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
  5 13  1  0  0  0  0
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 17  1  2  0  0  0  0
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 22 18  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,236)
2236

>  <Formula> (2,236)
C15H18BrN7

>  <MolWeight> (2,236)
376.25432

>  <Cat> (2,236)
S2735

>  <Name> (2,236)
MK-8776 (SCH 900776)

>  <Synonyms> (2,236)
N/A

>  <Target> (2,236)
CHK

>  <Form> (2,236)
Free Base

>  <CAS> (2,236)
891494-63-6

>  <URL> (2,236)
http://www.selleckchem.com/products/sch-900776.html

$$$$
ATP disodium salt.cdx
csChFnd80/03291913072D

 33 33  0  0  0  0  0  0  0  0999 V2000
    7.1324    6.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    5.7654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.2650    5.7654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5919    6.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729    6.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6524    3.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8043    5.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2208    5.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1287    5.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    4.2348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    3.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    3.9813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1269    4.8162    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.7270    4.8162    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  6  0  0  0
  2  7  1  6  0  0  0
  3  8  1  1  0  0  0
  4  9  1  1  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 13 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  7  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 26  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,237)
2237

>  <Formula> (2,237)
C10H14N5Na2O13P3

>  <MolWeight> (2,237)
551.144683

>  <Cat> (2,237)
S1985

>  <Name> (2,237)
ATP (Adenosine-Triphosphate)

>  <Synonyms> (2,237)
N/A 

>  <Target> (2,237)
Others

>  <Form> (2,237)
Disodium Salt

>  <CAS> (2,237)
987-65-5

>  <URL> (2,237)
http://www.selleckchem.com/products/atp-Adenosine-Triphosphate.html

$$$$
Meclizine dihydrochloride.cdx
csChFnd80/03291913072D

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6827    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5240    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,238)
2238

>  <Formula> (2,238)
C25H29Cl3N2

>  <MolWeight> (2,238)
463.87016

>  <Cat> (2,238)
S1986 

>  <Name> (2,238)
Meclizine dihydrochloride

>  <Synonyms> (2,238)
N/A

>  <Target> (2,238)
Others

>  <Form> (2,238)
Dihydrochloride

>  <CAS> (2,238)
1104-22-9

>  <URL> (2,238)
http://www.selleckchem.com/products/meclizine-dihydrochloride.html

$$$$
Procarbazine Hydrochloride.cdx
csChFnd80/03291913072D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    1.5829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,239)
2239

>  <Formula> (2,239)
C12H20ClN3O

>  <MolWeight> (2,239)
257.7597

>  <Cat> (2,239)
S1995

>  <Name> (2,239)
Procarbazine hydrochloride (Matulane)

>  <Synonyms> (2,239)
N/A 

>  <Target> (2,239)
DNA/RNA

>  <Form> (2,239)
Hydrochloride

>  <CAS> (2,239)
366-70-1

>  <URL> (2,239)
http://www.selleckchem.com/products/procarbazine-hydrochloride-matulane.html

$$$$
Ticlopidine hydrochloride.cdx
csChFnd80/03291913072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.1544    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.8125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.5451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4662    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  2  1  0  0  0  0
M  END
>  <Mol_ID> (2,240)
2240

>  <Formula> (2,240)
C14H15Cl2NS

>  <MolWeight> (2,240)
300.2466

>  <Cat> (2,240)
S1984

>  <Name> (2,240)
Ticlopidine hydrochloride

>  <Synonyms> (2,240)
N/A

>  <Target> (2,240)
P2 Receptor

>  <Form> (2,240)
Hydrochloride

>  <CAS> (2,240)
53885-35-1

>  <URL> (2,240)
http://www.selleckchem.com/products/ticlopidine-hydrochloride.html

$$$$
Trazodone hydrochloride.cdx
csChFnd80/03291913072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5268    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.9341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1698    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    2.4051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0372    3.3264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5066    2.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2066    3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5066    4.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    4.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4599    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2181    0.8817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 18 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,241)
2241

>  <Formula> (2,241)
C19H23Cl2N5O

>  <MolWeight> (2,241)
408.32482

>  <Cat> (2,241)
S2582

>  <Name> (2,241)
Trazodone hydrochloride (Desyrel)

>  <Synonyms> (2,241)
N/A 

>  <Target> (2,241)
5-HT Receptor

>  <Form> (2,241)
Hydrochloride

>  <CAS> (2,241)
25332-39-2 

>  <URL> (2,241)
http://www.selleckchem.com/products/trazodone-hydrochloride-desyrel.html

$$$$
Disodium Cromoglycate.cdx
csChFnd80/03291913072D

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.6289   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2620    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5703    6.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.1703    6.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 30 31  2  0  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,242)
2242

>  <Formula> (2,242)
C23H14Na2O11

>  <MolWeight> (2,242)
512.3302

>  <Cat> (2,242)
S1911

>  <Name> (2,242)
Disodium Cromoglycate

>  <Synonyms> (2,242)
Gynazole

>  <Target> (2,242)
Calcium Channel

>  <Form> (2,242)
Disodium Salt

>  <CAS> (2,242)
15826-37-6

>  <URL> (2,242)
http://www.selleckchem.com/products/disodium-Cromoglycate.html

$$$$
Epalrestat.cdx
csChFnd80/03291913072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    1.5656    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    2.4870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    3.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268    4.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3410    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8735    2.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5711    3.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9662    3.6952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8735    4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (2,243)
2243

>  <Formula> (2,243)
C15H13NO3S2

>  <MolWeight> (2,243)
319.39862

>  <Cat> (2,243)
S2035 

>  <Name> (2,243)
Epalrestat

>  <Synonyms> (2,243)
N/A

>  <Target> (2,243)
Others

>  <Form> (2,243)
Free Base

>  <CAS> (2,243)
82159-09-9

>  <URL> (2,243)
http://www.selleckchem.com/products/epalrestat.html

$$$$
Tranexamic acid.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  1  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,244)
2244

>  <Formula> (2,244)
C8H15NO2

>  <MolWeight> (2,244)
157.2102

>  <Cat> (2,244)
S1875

>  <Name> (2,244)
Tranexamic acid (Transamin)

>  <Synonyms> (2,244)
Cyklokapron 

>  <Form> (2,244)
Free Base

>  <CAS> (2,244)
1197-18-8

>  <URL> (2,244)
http://www.selleckchem.com/products/tranexamic-acid-transamin.html

$$$$
Flubendazole.cdx
csChFnd80/03291913072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  1  5  2  0  0  0  0
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 14  4  1  0  0  0  0
  7 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,245)
2245

>  <Formula> (2,245)
C16H12FN3O3

>  <MolWeight> (2,245)
313.2831832

>  <Cat> (2,245)
S1837

>  <Name> (2,245)
Flubendazole (Flutelmium)

>  <Synonyms> (2,245)
N/A 

>  <Target> (2,245)
Others

>  <Form> (2,245)
Free Base

>  <CAS> (2,245)
31430-15-6

>  <URL> (2,245)
http://www.selleckchem.com/products/flubendazole-flutelmium.html

$$$$
NADIDE.cdx
csChFnd80/03291913072D

 44 48  0  0  0  0  0  0  0  0999 V2000
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 22 23  1  0  0  0  0
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 29 24  1  1  0  0  0
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 31 32  1  0  0  0  0
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 33 29  1  0  0  0  0
 32 34  1  1  0  0  0
 30 35  1  6  0  0  0
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 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 11  7  1  6  0  0  0
M  END
>  <Mol_ID> (2,246)
2246

>  <Formula> (2,246)
C21H27N7O14P2

>  <MolWeight> (2,246)
663.425102

>  <Cat> (2,246)
S2518

>  <Name> (2,246)
NAD+

>  <Synonyms> (2,246)
N/A

>  <Target> (2,246)
Others

>  <Form> (2,246)
Free Base

>  <CAS> (2,246)
53-84-9

>  <URL> (2,246)
http://www.selleckchem.com/products/nad.html

$$$$
Streptomycin sulfate.cdx
csChFnd80/03291913072D

 99100  0  0  0  0  0  0  0  0999 V2000
    1.4868    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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Streptomycin sulfate

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N/A

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Antifection

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1.5 Sulfate

>  <CAS> (2,247)
3810-74-0 

>  <URL> (2,247)
http://www.selleckchem.com/products/streptomycin-sulfate.html

$$$$
Etidronate.cdx
csChFnd80/03291913072D

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Etidronate (Didronel)

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N/A 

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phosphatase

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Free Base

>  <CAS> (2,248)
2809-21-4

>  <URL> (2,248)
http://www.selleckchem.com/products/etidronate-didronel.html

$$$$
Lornoxicam.cdx
csChFnd80/03291913072D

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2249

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Lornoxicam (Xefo)

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>  <Target> (2,249)
COX

>  <Form> (2,249)
Free Base

>  <CAS> (2,249)
70374-39-9

>  <URL> (2,249)
http://www.selleckchem.com/products/lornoxicam-xefo.html

$$$$
OMNISCAN (gadodiamide).cdx
csChFnd80/03291913072D

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2250

>  <Formula> (2,250)
C16H28GdN5O9

>  <MolWeight> (2,250)
591.67162

>  <Cat> (2,250)
S1751

>  <Name> (2,250)
Gadodiamide Hydrate

>  <Synonyms> (2,250)
Omniscan

>  <Target> (2,250)
Others

>  <Form> (2,250)
Hydrate

>  <CAS> (2,250)
122795-43-1

>  <URL> (2,250)
http://www.selleckchem.com/products/Gadodiamide(Omniscan).html

$$$$
CCT137690.cdx
csChFnd80/03291913072D

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1095382-05-0

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700874-71-1 

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1029712-80-8

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155148-31-5

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>  <Target> (2,255)
Others

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Free Base

>  <CAS> (2,255)
56293-29-9

>  <URL> (2,255)
http://www.selleckchem.com/products/aloperine.html

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csChFnd80/03291913072D

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LY364947

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TGF-beta/Smad

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Free Base

>  <CAS> (2,256)
396129-53-6

>  <URL> (2,256)
http://www.selleckchem.com/products/ly364947.html

$$$$
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2257

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C20H31CaN7O12

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>  <Cat> (2,257)
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>  <Name> (2,257)
Leucovorin Calcium Pentahydrate

>  <Synonyms> (2,257)
Calcium, Calcium Folinatc, Citrovorum Factor 

>  <Target> (2,257)
Others

>  <Form> (2,257)
Hydrate

>  <CAS> (2,257)
6035-45-6

>  <URL> (2,257)
http://www.selleckchem.com/products/Leucovorin-Calcium.html

$$$$
Torin 1.cdx
csChFnd80/03291913072D

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Torin 1

>  <Synonyms> (2,258)
N/A 

>  <Target> (2,258)
mTOR

>  <Form> (2,258)
Free Base

>  <CAS> (2,258)
1222998-36-8

>  <URL> (2,258)
http://www.selleckchem.com/products/torin-1.html

$$$$
Ibandronate sodium.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,259)
2259

>  <Formula> (2,259)
C9H25NNaO8P2

>  <MolWeight> (2,259)
360.233992

>  <Cat> (2,259)
S3148

>  <Name> (2,259)
Ibandronate sodium

>  <Synonyms> (2,259)
N/A 

>  <Target> (2,259)
Others

>  <Form> (2,259)
Sodium

>  <CAS> (2,259)
138926-19-9

>  <URL> (2,259)
http://www.selleckchem.com/products/ibandronate-sodium.html

$$$$
L-Arginine hydrochloride.cdx
csChFnd80/03291913072D

 13 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,260)
2260

>  <Formula> (2,260)
C6H15ClN4O2

>  <MolWeight> (2,260)
210.6619

>  <Cat> (2,260)
S3174

>  <Name> (2,260)
L-Arginine HCl

>  <Synonyms> (2,260)
N/A 

>  <Target> (2,260)
NOS

>  <Form> (2,260)
HCl

>  <CAS> (2,260)
1119-34-2

>  <URL> (2,260)
http://www.selleckchem.com/products/l-Arginine-hydrochloride.html

$$$$
Thiamine hydrochloride.cdx
csChFnd80/03291913072D

 20 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,261)
2261

>  <Formula> (2,261)
C12H18Cl2N4OS

>  <MolWeight> (2,261)
337.26852

>  <Cat> (2,261)
S3211

>  <Name> (2,261)
Thiamine HCl (Vitamin B1)

>  <Synonyms> (2,261)
N/A

>  <Target> (2,261)
Vitamin

>  <Form> (2,261)
Hydrochloride

>  <CAS> (2,261)
24539

>  <URL> (2,261)
http://www.selleckchem.com/products/thiamine-hcl-vitamin-b1.html

$$$$
TG 100713.cdx
csChFnd80/03291913072D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,262)
2262

>  <Formula> (2,262)
C12H10N6O

>  <MolWeight> (2,262)
254.2474

>  <Cat> (2,262)
S2870

>  <Name> (2,262)
TG 100713

>  <Synonyms> (2,262)
N/A

>  <Target> (2,262)
PI3K

>  <Form> (2,262)
Free Base

>  <CAS> (2,262)
925705-73-3

>  <URL> (2,262)
http://www.selleckchem.com/products/tg-100713.html

$$$$
Besifloxacin HCl.cdx
csChFnd80/03291913072D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,263)
2263

>  <Formula> (2,263)
C19H22Cl2FN3O3

>  <MolWeight> (2,263)
430.3006832

>  <Cat> (2,263)
S3055

>  <Name> (2,263)
Besifloxacin HCl (Besivance)

>  <Synonyms> (2,263)
N/A

>  <Target> (2,263)
Others

>  <Form> (2,263)
Hydrochloride

>  <CAS> (2,263)
405165-61-9

>  <URL> (2,263)
http://www.selleckchem.com/products/besifloxacin-hci.html

$$$$
KY02111.cdx
csChFnd80/03291913072D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,264)
2264

>  <Formula> (2,264)
C18H17ClN2O3S

>  <MolWeight> (2,264)
376.85718

>  <Cat> (2,264)
S7096

>  <Name> (2,264)
KY02111

>  <Synonyms> (2,264)
N/A

>  <Target> (2,264)
Wnt/beta-catenin

>  <Form> (2,264)
Free Base

>  <CAS> (2,264)
1118807-13-8

>  <URL> (2,264)
https://www.selleckchem.com/products/ky02111.html

$$$$
IPA-3.cdx
csChFnd80/03291913072D

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1338466-77-5

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M  END
>  <Mol_ID> (2,278)
2278

>  <Formula> (2,278)
C23H18Cl3FN4O3S

>  <MolWeight> (2,278)
555.8364232

>  <Cat> (2,278)
S7136

>  <Name> (2,278)
CGK 733

>  <Synonyms> (2,278)
N/A

>  <Target> (2,278)
ATM/ATR

>  <Form> (2,278)
Free Base

>  <CAS> (2,278)
905973-89-9

>  <URL> (2,278)
http://www.selleckchem.com/products/cgk-733.html

$$$$
Amprolium HCl.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,279)
2279

>  <Formula> (2,279)
C14H20Cl2N4

>  <MolWeight> (2,279)
315.2414

>  <Cat> (2,279)
S4144

>  <Name> (2,279)
Amprolium HCl

>  <Synonyms> (2,279)
N/A

>  <Target> (2,279)
Vitamin

>  <Form> (2,279)
Hydrochloride

>  <CAS> (2,279)
137-88-2

>  <URL> (2,279)
http://www.selleckchem.com/products/amprolium-hcl.html

$$$$
Bacitracin.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,280)
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   11.5889    5.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,285)
2285

>  <Formula> (2,285)
C18H21FN2O

>  <MolWeight> (2,285)
300.3705432

>  <Cat> (2,285)
S7134

>  <Name> (2,285)
IU1

>  <Synonyms> (2,285)
N/A

>  <Target> (2,285)
Proteasome

>  <Form> (2,285)
Free Base

>  <CAS> (2,285)
314245-33-5

>  <URL> (2,285)
http://www.selleckchem.com/products/iu1.html

$$$$
SANT-1.cdx
csChFnd80/03291913072D

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.2364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6613    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  7  1  0  0  0  0
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 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
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 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,286)
2286

>  <Formula> (2,286)
C23H27N5

>  <MolWeight> (2,286)
373.49398

>  <Cat> (2,286)
S7092

>  <Name> (2,286)
SANT-1

>  <Synonyms> (2,286)
N/A

>  <Target> (2,286)
Smoothened

>  <Form> (2,286)
Free Base

>  <CAS> (2,286)
304909-07-7

>  <URL> (2,286)
http://www.selleckchem.com/products/sant-1.html

$$$$
Chloroquine phosphate.cdx
csChFnd80/03291913072D

 32 31  0  0  0  0  0  0  0  0999 V2000
    3.6275    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    4.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    6.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    6.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    3.3982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    3.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    7.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  5 10  2  0  0  0  0
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 28 30  1  0  0  0  0
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M  END
>  <Mol_ID> (2,287)
2287

>  <Formula> (2,287)
C18H32ClN3O8P2

>  <MolWeight> (2,287)
515.862502

>  <Cat> (2,287)
S4157

>  <Name> (2,287)
Chloroquine Phosphate

>  <Synonyms> (2,287)
N/A

>  <Target> (2,287)
Others

>  <Form> (2,287)
Diphosphate

>  <CAS> (2,287)
50-63-5

>  <URL> (2,287)
http://www.selleckchem.com/products/chloroquine-phosphate.html

$$$$
Chlortetracycline HCl.cdx
csChFnd80/03291913072D

 35 37  0  0  0  0  0  0  0  0999 V2000
    7.2888    5.8848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2888    4.4798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5023    6.5653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2888    3.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 21 24  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  2  0  0  0  0
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 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
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M  END
>  <Mol_ID> (2,288)
2288

>  <Formula> (2,288)
C22H24Cl2N2O8

>  <MolWeight> (2,288)
515.34056

>  <Cat> (2,288)
S4156

>  <Name> (2,288)
Chlortetracycline HCl

>  <Synonyms> (2,288)
N/A

>  <Target> (2,288)
Antifection

>  <Form> (2,288)
Hydrochloride

>  <CAS> (2,288)
64-72-2

>  <URL> (2,288)
http://www.selleckchem.com/products/chlortetracycline-hcl.html

$$$$
Eprazinone 2HCl.cdx
csChFnd80/03291913072D

 30 30  0  0  0  0  0  0  0  0999 V2000
   12.8251    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   10.4002    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6126    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,289)
2289

>  <Formula> (2,289)
C24H34Cl2N2O2

>  <MolWeight> (2,289)
453.44496

>  <Cat> (2,289)
S4137

>  <Name> (2,289)
Eprazinone 2HCl

>  <Synonyms> (2,289)
N/A

>  <Target> (2,289)
Free Base

>  <Form> (2,289)
HCl

>  <CAS> (2,289)
10402-53-6

>  <URL> (2,289)
http://www.selleckchem.com/products/eprazinone-2hcl.html

$$$$
Sodium gluconate.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,290)
2290

>  <Formula> (2,290)
C6H11NaO7

>  <MolWeight> (2,290)
218.13711

>  <Cat> (2,290)
S4174

>  <Name> (2,290)
Sodium Gluconate

>  <Synonyms> (2,290)
N/A

>  <Target> (2,290)
Others

>  <Form> (2,290)
Sodium salt

>  <CAS> (2,290)
527-07-1

>  <URL> (2,290)
http://www.selleckchem.com/products/sodium-gluconate.html

$$$$
BAM 7.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,291)
2291

>  <Formula> (2,291)
C21H19N5O2S

>  <MolWeight> (2,291)
405.47286

>  <Cat> (2,291)
S7105

>  <Name> (2,291)
BAM7

>  <Synonyms> (2,291)
BAX Activator Molecule 7

>  <Target> (2,291)
Bcl-2

>  <Form> (2,291)
Free Base

>  <CAS> (2,291)
331244-89-4

>  <URL> (2,291)
http://www.selleckchem.com/products/bam7.html

$$$$
CNX-2006.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,292)
2292

>  <Formula> (2,292)
C26H27F4N7O2

>  <MolWeight> (2,292)
545.5318928

>  <Cat> (2,292)
S7206

>  <Name> (2,292)
CNX-2006

>  <Synonyms> (2,292)
N/A

>  <Target> (2,292)
EGFR

>  <Form> (2,292)
Free Base

>  <CAS> (2,292)
1375465-09-0

>  <URL> (2,292)
http://www.selleckchem.com/products/cnx-2006.html

$$$$
GZD824.cdx
csChFnd80/03291913072D

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1421783-64-3

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668467-91-2

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ROCK

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1342278-01-6

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http://www.selleckchem.com/products/rki-1447.html

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1355326-35-0

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M  END
>  <Mol_ID> (2,302)
2302

>  <Formula> (2,302)
C25H46N14O11S

>  <MolWeight> (2,302)
750.78494

>  <Cat> (2,302)
S4234

>  <Name> (2,302)
Capreomycin Sulfate

>  <Synonyms> (2,302)
N/A

>  <Target> (2,302)
Antifection

>  <Form> (2,302)
Sulfate

>  <CAS> (2,302)
1405-37-4

>  <URL> (2,302)
http://www.selleckchem.com/products/capreomycin-sulfate.html

$$$$
D-Phenylalanine.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,303)
2303

>  <Formula> (2,303)
C9H11NO2

>  <MolWeight> (2,303)
165.18914

>  <Cat> (2,303)
S4153

>  <Name> (2,303)
D-Phenylalanine

>  <Synonyms> (2,303)
N/A

>  <Target> (2,303)
Others

>  <Form> (2,303)
Free Base

>  <CAS> (2,303)
673-06-3

>  <URL> (2,303)
http://www.selleckchem.com/products/d-phenylalanine.html

$$$$
Nefopam HCl.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,304)
2304

>  <Formula> (2,304)
C17H20ClNO

>  <MolWeight> (2,304)
289.7998

>  <Cat> (2,304)
S4180

>  <Name> (2,304)
Nefopam HCl

>  <Synonyms> (2,304)
N/A

>  <Target> (2,304)
Others

>  <Form> (2,304)
Hydrochloride

>  <CAS> (2,304)
23327-57-3

>  <URL> (2,304)
http://www.selleckchem.com/products/nefopam-hcl.html

$$$$
NLG-919.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,305)
2305

>  <Formula> (2,305)
C18H22N2O

>  <MolWeight> (2,305)
282.38008

>  <Cat> (2,305)
S7111

>  <Name> (2,305)
NLG919

>  <Synonyms> (2,305)
N/A

>  <Target> (2,305)
IDO

>  <Form> (2,305)
Free Base

>  <CAS> (2,305)
1402836-58-1

>  <URL> (2,305)
http://www.selleckchem.com/products/nlg919.html

$$$$
Paromomycin Sulfate.cdx
csChFnd80/03291913072D

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 46 49  1  0  0  0  0
 46 50  1  0  0  0  0
M  END
>  <Mol_ID> (2,306)
2306

>  <Formula> (2,306)
C23H47N5O18S

>  <MolWeight> (2,306)
713.70698

>  <Cat> (2,306)
S4183

>  <Name> (2,306)
Paromomycin Sulfate

>  <Synonyms> (2,306)
N/A

>  <Target> (2,306)
Antifection

>  <Form> (2,306)
Sulfate

>  <CAS> (2,306)
1263-89-4

>  <URL> (2,306)
http://www.selleckchem.com/products/paromomycin-sulfate.html

$$$$
Sodium ascorbate.cdx
csChFnd80/03291913072D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.5442    4.2732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5442    2.8683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8803    2.4342    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7061    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    4.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1061    3.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129    1.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.0961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1326    4.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632    5.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5613    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  6  0  0  0
  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (2,307)
2307

>  <Formula> (2,307)
C6H10NaO6

>  <MolWeight> (2,307)
201.12977

>  <Cat> (2,307)
S4245

>  <Name> (2,307)
Sodium ascorbate

>  <Synonyms> (2,307)
N/A

>  <Target> (2,307)
Vitamin

>  <Form> (2,307)
Sodium Salt

>  <CAS> (2,307)
134-03-2

>  <URL> (2,307)
http://www.selleckchem.com/products/sodium-ascorbate.html

$$$$
Bismuth subcitrate potassium.cdx
csChFnd80/03291913072D

 32 24  0  0  0  0  0  0  0  0999 V2000
    8.5664    2.9021    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7788    3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9870    2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7788    4.9972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1953    3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9870    1.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995    2.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5476    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5341    4.2263    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.9086    1.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995    0.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9870    0.1045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4077    0.1069    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.3476    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   14.5917    5.6146    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.1750    6.8542    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    6.8164    4.2875    0.0000 Bi  0  1  0  0  0  0  0  0  0  0  0  0
    6.2330    7.8604    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    9.1959    7.7292    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.3476    5.3813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5600    4.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683    5.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500    2.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    2.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    1.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    2.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    4.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707    2.2986    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9123    0.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    3.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476    3.7986    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 24 25  1  0  0  0  0
 25 23  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 21 30  1  0  0  0  0
 30 23  1  0  0  0  0
 24 31  2  0  0  0  0
 24 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,308)
2308

>  <Formula> (2,308)
C12H10BiK5O14+2

>  <MolWeight> (2,308)
782.67128

>  <Cat> (2,308)
S4093

>  <Name> (2,308)
Bismuth Subcitrate Potassium

>  <Synonyms> (2,308)
N/A

>  <Target> (2,308)
Antifection

>  <Form> (2,308)
Potassium salt

>  <CAS> (2,308)
880149-29-1

>  <URL> (2,308)
http://www.selleckchem.com/products/bismuth-subcitrate-potassium.html

$$$$
Clodronate disodium.cdx
csChFnd80/03291913072D

 13 10  0  0  0  0  0  0  0  0999 V2000
    4.8849    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2937    2.1740    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.5053    2.1740    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.8748    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    0.0144    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1297    1.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5937    3.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.9433    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6693    1.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    3.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    2.9433    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0275    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.1463    2.9543    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,309)
2309

>  <Formula> (2,309)
CH2Cl2Na2O6P2

>  <MolWeight> (2,309)
288.856042

>  <Cat> (2,309)
S4108

>  <Name> (2,309)
Clodronate Disodium

>  <Synonyms> (2,309)
N/A

>  <Target> (2,309)
Others

>  <Form> (2,309)
Disodium salt

>  <CAS> (2,309)
22560-50-5, 10596-23-3(free base)

>  <URL> (2,309)
http://www.selleckchem.com/products/clodronate-disodium.html

$$$$
Colistin sulfate.cdx
csChFnd80/03291913072D

187182  0  0  0  0  0  0  0  0999 V2000
   18.8613   24.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2661   24.0834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9661   25.2958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   25.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   26.5083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0661   24.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661   22.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   22.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   21.6585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613   22.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613   25.2958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7613   25.2958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0613   26.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0613   24.0834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6613   24.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   27.7207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4661   26.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1661   27.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5661   27.7207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   28.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   30.1456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.4661   28.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   31.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661   30.1456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4661   31.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1661   30.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1661   32.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2661   31.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8661   31.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661   32.5705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.2661   33.7829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   32.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   33.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   34.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4661   33.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8661   33.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1661   32.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1661   34.9953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7661   34.9953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8661   36.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1661   37.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8661   38.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0661   33.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7661   32.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6661   33.7829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9661   32.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6661   31.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9661   34.9953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7613   27.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   26.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7613   22.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6277   35.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4065   35.7166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8312   35.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3887   37.1165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5922   37.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1675   37.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2030   35.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9818   35.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7784   34.9706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6010   37.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961   33.5707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   35.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5394   37.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   37.7396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926   32.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714   33.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104   31.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069   30.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247   29.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212   28.6250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000   29.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390   27.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355   26.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5661   34.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8661   33.7829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8661   36.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5661   32.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8661   31.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4661   31.3580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4661   33.7829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6905   31.4005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.6905   30.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6905   32.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2905   31.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0905   31.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9100   26.7176    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.9100   25.3176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9100   28.1176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5100   26.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.3100   26.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9832   23.1322    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.9832   21.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9832   24.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,310)
2310

>  <Formula> (2,310)
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>  <MolWeight> (2,310)
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>  <Cat> (2,310)
S4029

>  <Name> (2,310)
Colistin Sulfate

>  <Synonyms> (2,310)
N/A

>  <Target> (2,310)
Antifection

>  <Form> (2,310)
Sulfate

>  <CAS> (2,310)
1264-72-8

>  <URL> (2,310)
http://www.selleckchem.com/products/colistin-sulfate.html

$$$$
DBeQ.cdx
csChFnd80/03291913072D

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p97

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Free Base

>  <CAS> (2,311)
177355-84-9

>  <URL> (2,311)
http://www.selleckchem.com/products/dbeq.html

$$$$
GDC-0152.cdx
csChFnd80/03291913072D

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GDC-0152

>  <Synonyms> (2,312)
N/A

>  <Target> (2,312)
IAP

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Free Base

>  <CAS> (2,312)
873652-48-3

>  <URL> (2,312)
http://www.selleckchem.com/products/gdc-0152.html

$$$$
E-64.cdx
csChFnd80/03291913072D

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2313

>  <Formula> (2,313)
C15H27N5O5

>  <MolWeight> (2,313)
357.40538

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S7379

>  <Name> (2,313)
E-64

>  <Synonyms> (2,313)
N/A

>  <Target> (2,313)
Cysteine Protease

>  <Form> (2,313)
Free Base

>  <CAS> (2,313)
66701-25-5

>  <URL> (2,313)
http://www.selleckchem.com/products/e-64.html

$$$$
PYR 41.cdx
csChFnd80/03291913072D

 27 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,314)
2314

>  <Formula> (2,314)
C17H13N3O7

>  <MolWeight> (2,314)
371.30102

>  <Cat> (2,314)
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>  <Name> (2,314)
PYR-41

>  <Synonyms> (2,314)
N/A

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E1 Activating

>  <Form> (2,314)
Free Base

>  <CAS> (2,314)
418805-02-4

>  <URL> (2,314)
http://www.selleckchem.com/products/pyr-41.html

$$$$
Ribostamycin Sulfate.cdx
csChFnd80/03291913072D

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2315

>  <Formula> (2,315)
C17H36N4O14S

>  <MolWeight> (2,315)
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>  <Cat> (2,315)
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>  <Name> (2,315)
Ribostamycin Sulfate

>  <Synonyms> (2,315)
N/A

>  <Target> (2,315)
Antifection

>  <Form> (2,315)
Sulfate

>  <CAS> (2,315)
53797-35-6

>  <URL> (2,315)
http://www.selleckchem.com/products/ribostamycin-sulfate.html

$$$$
tetramisole hydrochloride.cdx
csChFnd80/03291913072D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.8230    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    3.4131    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    2.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    3.4131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3088    2.2805    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7088    2.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4088    3.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    3.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5088    2.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    1.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4088    1.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    1.5805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 14  1  0  0  0  0
  4 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,316)
2316

>  <Formula> (2,316)
C11H13ClN2S

>  <MolWeight> (2,316)
240.75232

>  <Cat> (2,316)
S4094

>  <Name> (2,316)
Tetramisole HCl

>  <Synonyms> (2,316)
N/A

>  <Target> (2,316)
Antifection

>  <Form> (2,316)
Hydrochloride

>  <CAS> (2,316)
5086-74-8, 5036-02-2(free base)

>  <URL> (2,316)
http://www.selleckchem.com/products/tetramisole-hcl.html

$$$$
Vitamin A palmitate.cdx
csChFnd80/03291913072D

 38 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    6.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    6.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (2,317)
2317

>  <Formula> (2,317)
C36H60O2

>  <MolWeight> (2,317)
524.8604

>  <Cat> (2,317)
S4126

>  <Name> (2,317)
Vitamin A Palmitate

>  <Synonyms> (2,317)
N/A

>  <Target> (2,317)
Others

>  <Form> (2,317)
Free Base

>  <CAS> (2,317)
79-81-2 

>  <URL> (2,317)
http://www.selleckchem.com/products/vitamin-a-palmitate.html

$$$$
Bromosporine.cdx
csChFnd80/03291913072D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9220    3.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9019    3.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    8.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9580    9.9157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5657    9.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8969    8.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
  7 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  7  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  2  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,318)
2318

>  <Formula> (2,318)
C17H20N6O4S

>  <MolWeight> (2,318)
404.4435

>  <Cat> (2,318)
S7233

>  <Name> (2,318)
Bromosporine

>  <Synonyms> (2,318)
N/A

>  <Target> (2,318)
Epigenetic Reader Domain

>  <Form> (2,318)
Free Base

>  <URL> (2,318)
http://www.selleckchem.com/products/bromosporine.html

$$$$
14028-44-5.cdx
csChFnd80/03291913072D

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.6188    3.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159    2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1699    4.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465    3.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003    0.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8425    2.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488    5.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5688    4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003    0.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8729    1.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    7.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125    6.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458    0.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    2.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5573    0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1995    2.1593    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2724    7.2722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346    0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2851    0.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,319)
2319

>  <Formula> (2,319)
C17H16ClN3O

>  <MolWeight> (2,319)
313.78144

>  <Cat> (2,319)
S4218

>  <Name> (2,319)
Amoxapine

>  <Synonyms> (2,319)
N/A

>  <Target> (2,319)
GlyT

>  <Form> (2,319)
Free Base

>  <CAS> (2,319)
14028-44-5

>  <URL> (2,319)
http://www.selleckchem.com/products/amoxapine.html

$$$$
Minocycline hydrochloride.cdx
csChFnd80/03291913072D

 36 38  0  0  0  0  0  0  0  0999 V2000
    7.2501    3.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2501    2.1074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4778    4.1760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0757    4.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370    1.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4778    1.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2452    0.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6958    3.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    5.5778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    3.4946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8528    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321    0.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814    2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4586    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9188    4.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7152    6.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6541    4.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    1.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8995    1.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    3.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2228    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987    1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    3.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    5.6310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Minocycline HCl

>  <Synonyms> (2,320)
N/A

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Antifectio

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Hydrochloride

>  <CAS> (2,320)
13614-98-7

>  <URL> (2,320)
http://www.selleckchem.com/products/minocycline-hcl.html

$$$$
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NSC 405020

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STK029746

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MMP

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Free Base

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2044451

>  <URL> (2,321)
http://www.selleckchem.com/products/nsc-405020.html

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AZD1080.cdx
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AZD1080

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N/A

>  <Target> (2,322)
GSK-3

>  <Form> (2,322)
Free Base

>  <CAS> (2,322)
612487-72-6

>  <URL> (2,322)
http://www.selleckchem.com/products/azd1080.html

$$$$
192441-08-0.cdx
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DNA Methyltransferase

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192441-08-0

>  <URL> (2,323)
http://www.selleckchem.com/products/lomeguatrib.html

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p53

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Free Base

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71555-25-4

>  <URL> (2,324)
http://www.selleckchem.com/products/nsc319726.html

$$$$
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M  END
>  <Mol_ID> (2,325)
2325

>  <Formula> (2,325)
C21H43N5O15S

>  <MolWeight> (2,325)
637.65562

>  <Cat> (2,325)
S4254

>  <Name> (2,325)
Apramycin Sulfate

>  <Synonyms> (2,325)
N/A

>  <Target> (2,325)
Antifection

>  <Form> (2,325)
Sulfate

>  <CAS> (2,325)
65710-07-8

>  <URL> (2,325)
http://www.selleckchem.com/products/apramycin-sulfate.html

$$$$
EPZ005687.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,326)
2326

>  <Formula> (2,326)
C32H37N5O3

>  <MolWeight> (2,326)
539.66788

>  <Cat> (2,326)
S7004

>  <Name> (2,326)
EPZ005687

>  <Synonyms> (2,326)
N/A

>  <Target> (2,326)
Histone Methyltransferase

>  <Form> (2,326)
Free Base

>  <CAS> (2,326)
1396772-26-1

>  <URL> (2,326)
http://www.selleckchem.com/products/epz005687.html

$$$$
AZD3514.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,327)
2327

>  <Formula> (2,327)
C25H32F3N7O2

>  <MolWeight> (2,327)
519.5624896

>  <Cat> (2,327)
S7040

>  <Name> (2,327)
AZD3514

>  <Synonyms> (2,327)
N/A

>  <Target> (2,327)
Androgen Receptor

>  <Form> (2,327)
Free Base

>  <CAS> (2,327)
1240299-33-5

>  <URL> (2,327)
http://www.selleckchem.com/products/azd3514.html

$$$$
PD123319.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,328)
2328

>  <Formula> (2,328)
C31H32N4O3

>  <MolWeight> (2,328)
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>  <Cat> (2,328)
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>  <Name> (2,328)
PD123319

>  <Synonyms> (2,328)
N/A

>  <Target> (2,328)
RAAS

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Free Base

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130663-39-7

>  <URL> (2,328)
http://www.selleckchem.com/products/pd123319.html

$$$$
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csChFnd80/03291913072D

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SphK-I2, Sphingosine Kinase Inhibitor 2

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S1P Receptor

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Free Base

>  <CAS> (2,329)
312636-16-1

>  <URL> (2,329)
http://www.selleckchem.com/products/ski-ii.html

$$$$
GW501516.cds
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GW501516

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>  <Target> (2,330)
PPAR¦Ä

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free base

>  <CAS> (2,330)
317318-70-0

>  <URL> (2,330)
http://selleckchem.com/products/.html

$$$$
CEPHALEXIN (cephalexin).cdx
csChFnd80/03291913072D

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C16H17N3O4S

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>  <Name> (2,331)
Cephalexin (Cefalexin)

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Cefalexin, Alcephin, Cefablan, keflex,Cefadin, Tepaxin

>  <Target> (2,331)
Antifection

>  <Form> (2,331)
Free Base

>  <CAS> (2,331)
15686-71-2

>  <URL> (2,331)
http://www.selleckchem.com/products/Cephalexin-(Cefalexin).html

$$$$
purmorphamine.cdx
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Hedgehog/Smoothened

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Free Base

>  <CAS> (2,332)
483367-10-8

>  <URL> (2,332)
http://www.selleckchem.com/products/purmorphamine.html

$$$$
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606143-89-9

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293754-55-9

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M  END
>  <Mol_ID> (2,337)
2337

>  <Formula> (2,337)
C16H11FN6O

>  <MolWeight> (2,337)
322.2965432

>  <Cat> (2,337)
S7124

>  <Name> (2,337)
SC144

>  <Synonyms> (2,337)
N/A

>  <Target> (2,337)
P-gp

>  <Form> (2,337)
Free Base

>  <CAS> (2,337)
895158-95-9

>  <URL> (2,337)
http://www.selleckchem.com/products/sc144.html

$$$$
TIC10.cdx
csChFnd80/03291913072D

 29 33  0  0  0  0  0  0  0  0999 V2000
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 17 29  2  0  0  0  0
M  END
>  <Mol_ID> (2,338)
2338

>  <Formula> (2,338)
C24H26N4O

>  <MolWeight> (2,338)
386.48944

>  <Cat> (2,338)
S7127

>  <Name> (2,338)
TIC10 analogue

>  <Synonyms> (2,338)
TRAIL-inducing Compound 10

>  <Target> (2,338)
Akt

>  <Form> (2,338)
Free Base

>  <CAS> (2,338)
41276-02-2

>  <URL> (2,338)
http://www.selleckchem.com/products/tic10.html

$$$$
GSK525762 (I-BET-762).cdx
csChFnd80/03291913072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    5.9828    8.5482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  2  0  0  0  0
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M  END
>  <Mol_ID> (2,339)
2339

>  <Formula> (2,339)
C22H22ClN5O2

>  <MolWeight> (2,339)
423.89538

>  <Cat> (2,339)
S7189

>  <Name> (2,339)
I-BET-762

>  <Synonyms> (2,339)
GSK525762, GSK525762A

>  <Target> (2,339)
Epigenetic Reader Domain

>  <Form> (2,339)
Free Base

>  <CAS> (2,339)
1260907-17-2

>  <URL> (2,339)
http://www.selleckchem.com/products/i-bet-762.html

$$$$
BIO (6-bromoindirubin-3-oxime).cdx
csChFnd80/03291913072D

 22 25  0  0  0  0  0  0  0  0999 V2000
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 20 16  1  0  0  0  0
 18 21  1  0  0  0  0
 13 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,340)
2340

>  <Formula> (2,340)
C16H10BrN3O2

>  <MolWeight> (2,340)
356.1735

>  <Cat> (2,340)
S7198

>  <Name> (2,340)
BIO

>  <Synonyms> (2,340)
GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime

>  <Target> (2,340)
GSK-3

>  <Form> (2,340)
Free Base

>  <CAS> (2,340)
667463-62-9

>  <URL> (2,340)
http://www.selleckchem.com/products/bio.html

$$$$
Fosbretabulin disodium (Combretastatin A-4 phosphate disodium, CA4P disodium).cdxÿÿÿélOu8	
csChFnd80/03291913072D

 29 28  0  0  0  0  0  0  0  0999 V2000
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   11.7244    5.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.5335    0.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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M  END
>  <Mol_ID> (2,341)
2341

>  <Formula> (2,341)
C18H19Na2O8P

>  <MolWeight> (2,341)
440.291961

>  <Cat> (2,341)
S7204

>  <Name> (2,341)
Fosbretabulin (Combretastatin A4 Phosphate, 

>  <Synonyms> (2,341)
N/A

>  <Target> (2,341)
Microtubule Associated

>  <Form> (2,341)
Disodium salt

>  <CAS> (2,341)
168555-66-6

>  <URL> (2,341)
http://www.selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-dis

$$$$
Thiamet G.cdx
csChFnd80/03291913072D

 18 19  0  0  0  0  0  0  0  0999 V2000
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 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,347)
2347

>  <Formula> (2,347)
C21H23N7O3S

>  <MolWeight> (2,347)
453.51742

>  <Cat> (2,347)
S7253

>  <Name> (2,347)
AZD2858

>  <Synonyms> (2,347)
N/A

>  <Target> (2,347)
GSK-3

>  <Form> (2,347)
Free Base

>  <CAS> (2,347)
486424-20-8

>  <URL> (2,347)
http://www.selleckchem.com/products/azd2858.html

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/03291913072D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8598    7.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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  8 16  2  0  0  0  0
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 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,348)
2348

>  <Formula> (2,348)
C15H14O3

>  <MolWeight> (2,348)
242.26986

>  <Cat> (2,348)
S7261

>  <Name> (2,348)
Beta-Lapachone

>  <Synonyms> (2,348)
¦Â-Lapachone, ARQ-501

>  <Target> (2,348)
Topoisomerase

>  <Form> (2,348)
Free Base

>  <CAS> (2,348)
4707-32-8

>  <URL> (2,348)
http://www.selleckchem.com/products/beta-lapachone.html

$$$$
ZM39923 HCl.cdx
csChFnd80/03291913072D

 26 27  0  0  0  0  0  0  0  0999 V2000
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  1  6  1  0  0  0  0
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 15 19  1  0  0  0  0
  3 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,349)
2349

>  <Formula> (2,349)
C23H26ClNO

>  <MolWeight> (2,349)
367.91164

>  <Cat> (2,349)
S8004

>  <Name> (2,349)
ZM 39923 HCl

>  <Synonyms> (2,349)
N/A

>  <Target> (2,349)
JAK

>  <Form> (2,349)
HCl

>  <CAS> (2,349)
1021868-92-7

>  <URL> (2,349)
http://www.selleckchem.com/products/zm-39923-hcl.html

$$$$
dynasore .cdx
csChFnd80/03291913072D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,350)
2350

>  <Formula> (2,350)
C18H14N2O4

>  <MolWeight> (2,350)
322.31476

>  <Cat> (2,350)
S8047

>  <Name> (2,350)
Dynasore

>  <Synonyms> (2,350)
N/A

>  <Target> (2,350)
Dynamin

>  <Form> (2,350)
Free Base

>  <CAS> (2,350)
304448-55-3

>  <URL> (2,350)
http://www.selleckchem.com/products/dynasore.html

$$$$
PluriSln 1(NSC 14613).cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,351)
2351

>  <Formula> (2,351)
C12H11N3O

>  <MolWeight> (2,351)
213.23524

>  <Cat> (2,351)
S8076

>  <Name> (2,351)
PluriSIn #1 (NSC 14613)

>  <Synonyms> (2,351)
N/A

>  <Target> (2,351)
Dehydrogenase

>  <Form> (2,351)
Free Base

>  <CAS> (2,351)
91396-88-2

>  <URL> (2,351)
http://www.selleckchem.com/products/PluriSIn-1-nsc-14613.html

$$$$
SGC 0946.cdx
csChFnd80/03291913072D

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   17.6451    5.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9273    1.7338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1054    0.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3570    1.6065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4306    3.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6779    3.6448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0224    6.1518    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
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 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 26 28  1  1  0  0  0
 24 29  1  6  0  0  0
 25 30  1  6  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 32  1  0  0  0  0
 38 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,352)
2352

>  <Formula> (2,352)
C28H40BrN7O4

>  <MolWeight> (2,352)
618.5657

>  <Cat> (2,352)
S7079

>  <Name> (2,352)
SGC 0946

>  <Synonyms> (2,352)
N/A

>  <Target> (2,352)
Histone Methyltransferase

>  <Form> (2,352)
Free Base

>  <URL> (2,352)
http://www.selleckchem.com/products/sgc-0946.html

$$$$
Erastin.cdx
csChFnd80/03291913072D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.0222    7.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3222    8.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3128    3.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4975    3.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2962    3.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3973    7.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5019    8.4899    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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 23 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
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 37 32  1  0  0  0  0
 35 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
>  <Mol_ID> (2,353)
2353

>  <Formula> (2,353)
C30H31ClN4O4

>  <MolWeight> (2,353)
547.04454

>  <Cat> (2,353)
S7242

>  <Name> (2,353)
Erastin

>  <Synonyms> (2,353)
N/A

>  <Target> (2,353)
Ferroptosis

>  <Form> (2,353)
Free Base

>  <CAS> (2,353)
571203-78-6

>  <URL> (2,353)
http://www.selleckchem.com/products/erastin.html

$$$$
RAD51 inhibitor RI-1.cdx
csChFnd80/03291913072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3133    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.7381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    2.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    4.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    4.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9903    1.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1660    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
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  1  8  1  0  0  0  0
  3  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 13 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,354)
2354

>  <Formula> (2,354)
C14H11Cl3N2O3

>  <MolWeight> (2,354)
361.60774

>  <Cat> (2,354)
S8077

>  <Name> (2,354)
RI-1

>  <Synonyms> (2,354)
RAD51 inhibitor 1

>  <Target> (2,354)
Others

>  <Form> (2,354)
Free Base

>  <CAS> (2,354)
415713-60-9

>  <URL> (2,354)
http://www.selleckchem.com/products/ri-1.html

$$$$
Ro 31-8220 mesylate.cdx
csChFnd80/03291913072D

 38 41  0  0  0  0  0  0  0  0999 V2000
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   10.8477    8.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2671    7.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8380    5.5844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7077    6.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8062   10.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8380    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 17 28  1  0  0  0  0
 10 27  2  0  0  0  0
 24 30  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (2,355)
2355

>  <Formula> (2,355)
C26H27N5O5S2

>  <MolWeight> (2,355)
553.65308

>  <Cat> (2,355)
S7207

>  <Name> (2,355)
Ro 31-8220 Mesylate

>  <Synonyms> (2,355)
Bisindolylmaleimide IX Mesylate

>  <Target> (2,355)
PKC

>  <Form> (2,355)
Mesylate

>  <CAS> (2,355)
138489-18-6

>  <URL> (2,355)
http://www.selleckchem.com/products/ro-31-8220-mesylate.html

$$$$
AZD1981.cdx
csChFnd80/03291913072D

 26 28  0  0  0  0  0  0  0  0999 V2000
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  8 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 12 14  1  0  0  0  0
  7 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 25 20  1  0  0  0  0
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M  END
>  <Mol_ID> (2,356)
2356

>  <Formula> (2,356)
C19H17ClN2O3S

>  <MolWeight> (2,356)
388.86788

>  <Cat> (2,356)
S7263

>  <Name> (2,356)
AZD1981

>  <Synonyms> (2,356)
N/A

>  <Target> (2,356)
GPR

>  <Form> (2,356)
Free Base

>  <CAS> (2,356)
802904-66-1

>  <URL> (2,356)
http://www.selleckchem.com/products/azd1981.html

$$$$
Bardoxolone Methyl.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,357)
2357

>  <Formula> (2,357)
C32H43NO4

>  <MolWeight> (2,357)
505.68812

>  <Cat> (2,357)
S8078

>  <Name> (2,357)
Bardoxolone Methyl

>  <Synonyms> (2,357)
RTA 402, TP-155, NSC 713200, CDDO Methyl Ester

>  <Target> (2,357)
I¦ÊB/IKK

>  <Form> (2,357)
Free Base

>  <CAS> (2,357)
218600-53-4

>  <URL> (2,357)
http://www.selleckchem.com/products/bardoxolone-methyl.html

$$$$
CZC24832.cdx
csChFnd80/03291913072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,358)
2358

>  <Formula> (2,358)
C15H17FN6O2S

>  <MolWeight> (2,358)
364.3978832

>  <Cat> (2,358)
S7018

>  <Name> (2,358)
CZC24832

>  <Synonyms> (2,358)
N/A

>  <Target> (2,358)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (2,358)
Free Base

>  <CAS> (2,358)
1159824-67-5

>  <URL> (2,358)
http://www.selleckchem.com/products/czc24832.html

$$$$
SGI-1027.cdx
csChFnd80/03291913072D

 35 39  0  0  0  0  0  0  0  0999 V2000
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 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,359)
2359

>  <Formula> (2,359)
C27H23N7O

>  <MolWeight> (2,359)
461.51782

>  <Cat> (2,359)
S7276

>  <Name> (2,359)
SGI-1027

>  <Synonyms> (2,359)
DNA Methyltransferase Inhibitor II

>  <Target> (2,359)
DNA Methyltransferase

>  <Form> (2,359)
Free Base

>  <CAS> (2,359)
1020149-73-8

>  <URL> (2,359)
http://www.selleckchem.com/products/sgi-1027.html

$$$$
SRPIN340.cdx
csChFnd80/03291913072D

 25 27  0  0  0  0  0  0  0  0999 V2000
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>  <Target> (2,360)
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>  <Form> (2,360)
Free Base

>  <CAS> (2,360)
218156-96-8

>  <URL> (2,360)
http://www.selleckchem.com/products/srpin340.html

$$$$
ETP-46464.cdx
csChFnd80/03291913072D

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>  <Cat> (2,361)
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>  <Name> (2,361)
ETP-46464

>  <Synonyms> (2,361)
N/A

>  <Target> (2,361)
mTOR

>  <Form> (2,361)
Free Base

>  <CAS> (2,361)
1345675-02-6

>  <URL> (2,361)
http://www.selleckchem.com/products/etp-46464.html

$$$$
Golgicide A.cdx
csChFnd80/03291913072D

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C17H14F2N2

>  <MolWeight> (2,362)
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>  <Name> (2,362)
Golgicide A

>  <Synonyms> (2,362)
N/A

>  <Target> (2,362)
ATPase

>  <Form> (2,362)
Free Base

>  <CAS> (2,362)
1139889-93-2

>  <URL> (2,362)
http://www.selleckchem.com/products/golgicide-a.html

$$$$
XL388.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,363)
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>  <Formula> (2,363)
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>  <MolWeight> (2,363)
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>  <Cat> (2,363)
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>  <Name> (2,363)
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>  <Synonyms> (2,363)
N/A

>  <Target> (2,363)
mTOR

>  <Form> (2,363)
Free Base

>  <CAS> (2,363)
1251156-08-7

>  <URL> (2,363)
http://www.selleckchem.com/products/xl388.html

$$$$
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csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,368)
2368

>  <Formula> (2,368)
C24H21F2NO4

>  <MolWeight> (2,368)
425.4246464

>  <Cat> (2,368)
S7214

>  <Name> (2,368)
Skepinone-L

>  <Synonyms> (2,368)
N/A

>  <Target> (2,368)
p38 MAPK

>  <Form> (2,368)
Free Base

>  <CAS> (2,368)
1221485-83-1

>  <URL> (2,368)
http://www.selleckchem.com/products/skepinone-l.html

$$$$
Aceclidine Hydrochloride.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,369)
2369

>  <Formula> (2,369)
C9H16ClNO2

>  <MolWeight> (2,369)
205.68184

>  <Cat> (2,369)
S4301

>  <Name> (2,369)
Aceclidine Hydrochloride

>  <Synonyms> (2,369)
N/A

>  <Target> (2,369)
Others

>  <Form> (2,369)
Hydrochloride

>  <CAS> (2,369)
56715-13-0

>  <URL> (2,369)
http://www.selleckchem.com/products/atenolol.html

$$$$
aminacrine.cdx
csChFnd80/03291913072D

 15 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,370)
2370

>  <Formula> (2,370)
C13H10N2

>  <MolWeight> (2,370)
194.2319

>  <Cat> (2,370)
S4303

>  <Name> (2,370)
9-Aminoacridine
9-Aminoacridine
Aminoacrid

>  <Synonyms> (2,370)
Aminacrine

>  <Target> (2,370)
Others

>  <Form> (2,370)
Free Base

>  <CAS> (2,370)
90-45-9

>  <URL> (2,370)
http://www.selleckchem.com/products/9-aminoacridine.html

$$$$
anisindione.cdx
csChFnd80/03291913072D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,371)
2371

>  <Formula> (2,371)
C16H12O3

>  <MolWeight> (2,371)
252.26468

>  <Cat> (2,371)
S4304

>  <Name> (2,371)
anisindione

>  <Synonyms> (2,371)
N/A

>  <Target> (2,371)
Others

>  <Form> (2,371)
Free Base

>  <CAS> (2,371)
117-37-3

>  <URL> (2,371)
http://www.selleckchem.com/products/anisindione.html

$$$$

csChFnd80/03291913072D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.3623    4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,372)
2372

>  <Formula> (2,372)
C17H32BrNO2

>  <MolWeight> (2,372)
362.34548

>  <Cat> (2,372)
S4305

>  <Name> (2,372)
anisotropine methylbromide

>  <Synonyms> (2,372)
N/A

>  <Target> (2,372)
Others

>  <Form> (2,372)
methylbromide

>  <CAS> (2,372)
80-50-2

>  <URL> (2,372)
http://www.selleckchem.com/products/anisotropine-methylbromide.html

$$$$
bendroflumethiazide.cdx
csChFnd80/03291913072D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  2  5  1  0  0  0  0
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  3  7  2  0  0  0  0
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  6 11  2  0  0  0  0
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  8 10  1  0  0  0  0
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 13 16  1  0  0  0  0
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M  END
>  <Mol_ID> (2,373)
2373

>  <Formula> (2,373)
C15H14F3N3O4S2

>  <MolWeight> (2,373)
421.4145696

>  <Cat> (2,373)
S4387

>  <Name> (2,373)
bendroflumethiazide

>  <Synonyms> (2,373)
Bendrofluazide

>  <Target> (2,373)
Others

>  <Form> (2,373)
Free Base

>  <CAS> (2,373)
73-48-3

>  <URL> (2,373)
http://www.selleckchem.com/products/bendroflumethiazide.html

$$$$
bentiromide.cdx
csChFnd80/03291913072D

 30 32  0  0  0  0  0  0  0  0999 V2000
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 10 15  2  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (2,374)
2374

>  <Formula> (2,374)
C23H20N2O5

>  <MolWeight> (2,374)
404.4153

>  <Cat> (2,374)
S4388

>  <Name> (2,374)
bentiromide

>  <Synonyms> (2,374)
N/A

>  <Target> (2,374)
Others

>  <Form> (2,374)
Free Base

>  <CAS> (2,374)
37106-97-1

>  <URL> (2,374)
http://www.selleckchem.com/products/bentiromide.html

$$$$
benzthiazide.cdx
csChFnd80/03291913072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.9103    3.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103    1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,375)
2375

>  <Formula> (2,375)
C15H14ClN3O4S3

>  <MolWeight> (2,375)
431.93736

>  <Cat> (2,375)
S4308

>  <Name> (2,375)
benzthiazide

>  <Synonyms> (2,375)
Benzothiazide

>  <Target> (2,375)
Others

>  <Form> (2,375)
Free Base

>  <CAS> (2,375)
91-33-8

>  <URL> (2,375)
http://www.selleckchem.com/products/benzthiazide.html

$$$$
bephenium hydroxynaphthoate.cdx
csChFnd80/03291913072D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.0831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0632    6.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    4.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4112    6.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
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  6 10  2  0  0  0  0
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 21 25  2  0  0  0  0
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 31 33  2  0  0  0  0
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M  END
>  <Mol_ID> (2,376)
2376

>  <Formula> (2,376)
C28H29NO4

>  <MolWeight> (2,376)
443.53416

>  <Cat> (2,376)
S4389

>  <Name> (2,376)
bephenium hydroxynaphthoate

>  <Synonyms> (2,376)
N/A

>  <Target> (2,376)
Others

>  <Form> (2,376)
hydroxynaphthoa

>  <CAS> (2,376)
3818-50-6

>  <URL> (2,376)
http://www.selleckchem.com/products/bephenium-hydroxynaphthoate.html

$$$$
brucine.cdx
csChFnd80/03291913072D

 38 42  0  0  0  0  0  0  0  0999 V2000
    6.2403    8.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3249    7.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1810    4.1886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.7505    2.9096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7101    1.9729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,377)
2377

>  <Formula> (2,377)
C23H30N2O9S

>  <MolWeight> (2,377)
510.5573

>  <Cat> (2,377)
S4390

>  <Name> (2,377)
Brucine sulfate salt hydrate

>  <Synonyms> (2,377)
N/A

>  <Target> (2,377)
Others

>  <Form> (2,377)
sulphate
sulph

>  <CAS> (2,377)
652154-10-4

>  <URL> (2,377)
http://www.selleckchem.com/products/brucine.html

$$$$
calcium gluceptate.cdx
csChFnd80/03291913072D

 31 30  0  0  0  0  0  0  0  0999 V2000
   13.8044    6.0821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3362    4.7817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9561    7.1839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1918    6.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1588    3.7122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9451    4.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4482    8.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5928    6.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6909    2.4116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5524    3.9341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5448    9.5589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7953    8.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5391    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3032    2.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8709    9.8308    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
   14.0287    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7185   11.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5035   11.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3043   11.0209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0559   11.6943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3213    9.6314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878   11.0176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0488   13.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469   11.6810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8924    9.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366   10.9885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6571   13.1061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043   11.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4707    9.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4921   13.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  1  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  6  0  0  0
 20 22  1  0  0  0  0
 20 23  1  1  0  0  0
 22 24  1  0  0  0  0
 22 25  1  1  0  0  0
 24 26  1  0  0  0  0
 24 27  1  1  0  0  0
 26 28  1  0  0  0  0
 26 29  1  6  0  0  0
 28 30  1  0  0  0  0
 18 31  2  0  0  0  0
M  END
>  <Mol_ID> (2,378)
2378

>  <Formula> (2,378)
C14H26CaO16

>  <MolWeight> (2,378)
490.42464

>  <Cat> (2,378)
S4311 

>  <Name> (2,378)
Calcium Gluceptate

>  <Synonyms> (2,378)
N/A

>  <Target> (2,378)
Others

>  <Form> (2,378)
Gluceptate

>  <CAS> (2,378)
17140-60-2

>  <URL> (2,378)
http://www.selleckchem.com/products/calcium-gluceptate.html

$$$$
camylofine chlorhydrate.cdx
csChFnd80/03291913072D

 25 23  0  0  0  0  0  0  0  0999 V2000
    7.2692    6.3064    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4787    7.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0774    6.9945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2692    4.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6706    6.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4787    8.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8235    6.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1045    4.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5242    4.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8602    7.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6323    9.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    6.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1045    2.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8602    8.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    6.2506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9064    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    4.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9064    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287    4.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6998    0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1189    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817    9.2309    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    9.2309    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,379)
2379

>  <Formula> (2,379)
C19H34Cl2N2O2

>  <MolWeight> (2,379)
393.39146

>  <Cat> (2,379)
S4391

>  <Name> (2,379)
camylofine chlorhydrate

>  <Synonyms> (2,379)
Camylofine Chlorhydrate

>  <Target> (2,379)
Others

>  <Form> (2,379)
chlorhydrate

>  <CAS> (2,379)
54-30-8

>  <URL> (2,379)
http://www.selleckchem.com/products/camylofin-chlorhydrate.html

$$$$
canrenoic acid, potassium salt.cdx
csChFnd80/03291913072D

 30 32  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6061    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0367    5.9116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    6.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    4.6326    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.4042    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5722    5.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  6  0  0  0
  7 14  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 10 26  1  1  0  0  0
  2 27  1  1  0  0  0
  5 28  1  6  0  0  0
  1 29  1  6  0  0  0
  3 30  1  1  0  0  0
M  END
>  <Mol_ID> (2,380)
2380

>  <Formula> (2,380)
C22H29KO4

>  <MolWeight> (2,380)
396.56156

>  <Cat> (2,380)
S4392

>  <Name> (2,380)
Potassium Canrenoate

>  <Synonyms> (2,380)
Canrenoic Acid Potassium Salt

>  <Target> (2,380)
Others

>  <Form> (2,380)
Canrenoate

>  <CAS> (2,380)
102731

>  <URL> (2,380)
http://www.selleckchem.com/products/potassium-canrenoate.html

$$$$
carbachol.cdx
csChFnd80/03291913072D

 11  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253    3.3664    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,381)
2381

>  <Formula> (2,381)
C6H15ClN2O2

>  <MolWeight> (2,381)
182.6485

>  <Cat> (2,381)
S4359

>  <Name> (2,381)
carbachol

>  <Synonyms> (2,381)
Carbamylcholine

>  <Target> (2,381)
Others

>  <Form> (2,381)
Chloride

>  <CAS> (2,381)
51-83-2

>  <URL> (2,381)
http://www.selleckchem.com/products/carbachol.html

$$$$
carbadox.cdx
csChFnd80/03291913072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,382)
2382

>  <Formula> (2,382)
C11H10N4O4

>  <MolWeight> (2,382)
262.2215

>  <Cat> (2,382)
S4312

>  <Name> (2,382)
carbadox

>  <Synonyms> (2,382)
N/A

>  <Target> (2,382)
Others

>  <Form> (2,382)
Free Base

>  <CAS> (2,382)
1791337

>  <URL> (2,382)
http://www.selleckchem.com/products/carbadox.html

$$$$
Carbenoxolone disodiuM.cdx
csChFnd80/03291913072D

 45 47  0  0  0  0  0  0  0  0999 V2000
    8.4354    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4354    4.1854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6478    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8602    4.1854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8602    5.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6478    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0727    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2851    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2851    5.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0727    6.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4975    6.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4975    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2851    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0727    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7100    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    7.6854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7100    8.3854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1348    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1348    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224   10.4854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7100    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0256   11.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8192   11.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1931   11.3119    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   18.1306    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5017    9.0830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2183    4.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8602    7.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2271    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1395    7.4015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4975    4.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1759    8.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7510    2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5446    2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2271    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0189    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4354    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8107    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3942    2.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6024    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1292    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   20.7084   11.1708    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 17 27  1  1  0  0  0
 18 28  1  1  0  0  0
  9 29  1  1  0  0  0
  5 30  1  1  0  0  0
  2 31  1  1  0  0  0
 10 32  1  6  0  0  0
 11 33  1  6  0  0  0
 14 34  2  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END
>  <Mol_ID> (2,383)
2383

>  <Formula> (2,383)
C34H48Na2O7

>  <MolWeight> (2,383)
614.72026

>  <Cat> (2,383)
S4368

>  <Name> (2,383)
Carbenoxolone disodiuM

>  <Synonyms> (2,383)
N/A

>  <Target> (2,383)
Others

>  <Form> (2,383)
disodiuM

>  <CAS> (2,383)
7421-40-1

>  <URL> (2,383)
http://www.selleckchem.com/products/carbenoxolone-sodium.html

$$$$
cephapirin sodium.cdx
csChFnd80/03291913072D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.0155    4.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0155    5.8885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2163    3.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985    4.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2171    6.5969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4258    4.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2163    2.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086    3.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086    6.8784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4246    5.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3232    8.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0640    2.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9979   11.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168   12.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373   13.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695   13.5529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6741    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (2,384)
2384

>  <Formula> (2,384)
C17H16N3NaO6S2

>  <MolWeight> (2,384)
445.44521

>  <Cat> (2,384)
S4393 

>  <Name> (2,384)
cephapirin sodium

>  <Synonyms> (2,384)
Cefapirin Sodium

>  <Target> (2,384)
Others

>  <Form> (2,384)
sodium

>  <CAS> (2,384)
24356-60-3

>  <URL> (2,384)
http://www.selleckchem.com/products/cephapirin-sodium.html

$$$$
cinoxacin.cdx
csChFnd80/03291913072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.4202    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8374    6.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088    0.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  3 19  2  0  0  0  0
M  END
>  <Mol_ID> (2,385)
2385

>  <Formula> (2,385)
C12H10N2O5

>  <MolWeight> (2,385)
262.2182

>  <Cat> (2,385)
S4361 

>  <Name> (2,385)
cinoxacin

>  <Synonyms> (2,385)
N/A

>  <Target> (2,385)
Others

>  <Form> (2,385)
Free Base

>  <CAS> (2,385)
28657-80-9

>  <URL> (2,385)
http://www.selleckchem.com/products/cinoxacin.html

$$$$
clofoctol.cdx
csChFnd80/03291913072D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.1621    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    7.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078    7.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2369    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4536    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4536    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3787    9.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
  6 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,386)
2386

>  <Formula> (2,386)
C21H26Cl2O

>  <MolWeight> (2,386)
365.33654

>  <Cat> (2,386)
S4394 

>  <Name> (2,386)
clofoctol

>  <Synonyms> (2,386)
N/A

>  <Target> (2,386)
Others

>  <Form> (2,386)
Free Base

>  <CAS> (2,386)
37693-01-9

>  <URL> (2,386)
http://www.selleckchem.com/products/clofoctol.html

$$$$
DicycloMine Hydrochloride.cdx
csChFnd80/03291913072D

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    2.1000    3.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8725    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0366    4.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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 13 15  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,387)
2387

>  <Formula> (2,387)
C19H36ClNO2

>  <MolWeight> (2,387)
345.94764

>  <Cat> (2,387)
S4373 

>  <Name> (2,387)
DicycloMine  Hydrochloride

>  <Synonyms> (2,387)
Dicycloverine HCl

>  <Target> (2,387)
Others

>  <Form> (2,387)
Hydrochloride

>  <CAS> (2,387)
67-92-5

>  <URL> (2,387)
http://www.selleckchem.com/products/dicyclomine-hcl.html

$$$$
diperodon hydrochloride.cdx
csChFnd80/03291913072D

 30 31  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,388)
2388

>  <Formula> (2,388)
C22H28ClN3O4

>  <MolWeight> (2,388)
433.92842

>  <Cat> (2,388)
S4397

>  <Name> (2,388)
diperodon hydrochloride

>  <Synonyms> (2,388)
N/A

>  <Target> (2,388)
Others

>  <Form> (2,388)
hydrochloride

>  <CAS> (2,388)
537-12-2

>  <URL> (2,388)
http://www.selleckchem.com/products/diperodon-hcl.html

$$$$
ethoxzolamide.cdx
csChFnd80/03291913072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3826    0.2625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039    1.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3826    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    1.4007    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  4  7  1  0  0  0  0
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  8 10  1  0  0  0  0
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 10 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,389)
2389

>  <Formula> (2,389)
C9H10N2O3S2

>  <MolWeight> (2,389)
258.3173

>  <Cat> (2,389)
S4326 

>  <Name> (2,389)
ethoxzolamide

>  <Synonyms> (2,389)
N/A

>  <Target> (2,389)
Others

>  <Form> (2,389)
Free Base

>  <CAS> (2,389)
452-35-7

>  <URL> (2,389)
http://www.selleckchem.com/products/ethoxzolamide.html

$$$$
fosfomycin tromethamine .cdx
csChFnd80/03291913072D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.9124    3.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6124    2.6139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8249    1.9139    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    3.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3100    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5225    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9313    2.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8312    0.7844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3100    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5225    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5225    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4525    3.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  1  0  0  0
  3  4  1  0  0  0  0
  2  5  1  1  0  0  0
  4  6  1  0  0  0  0
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 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,390)
2390

>  <Formula> (2,390)
C7H18NO7P

>  <MolWeight> (2,390)
259.194081

>  <Cat> (2,390)
S4385 

>  <Name> (2,390)
fosfomycin tromethamine

>  <Synonyms> (2,390)
Phosphomycin Tromethamine, Phosphonomycin Tromethamine 

>  <Target> (2,390)
Others

>  <Form> (2,390)
tromethamine

>  <CAS> (2,390)
78964-85-9

>  <URL> (2,390)
http://www.selleckchem.com/products/fosfomycin-tromethamine.html

$$$$
glafenine hydrochloride.cdx
csChFnd80/03291913072D

 27 28  0  0  0  0  0  0  0  0999 V2000
    9.5661    9.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3641    8.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847    6.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6073    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8093    7.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7887    8.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6279    4.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8505    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0525    4.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0339    6.3420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5455   10.5045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4300    4.1947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4506    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,391)
2391

>  <Formula> (2,391)
C19H18Cl2N2O4

>  <MolWeight> (2,391)
409.26322

>  <Cat> (2,391)
S4362 

>  <Name> (2,391)
glafenine hydrochloride

>  <Synonyms> (2,391)
N/A

>  <Target> (2,391)
Others

>  <Form> (2,391)
hydrochloride

>  <CAS> (2,391)
65513-72-6

>  <URL> (2,391)
http://www.selleckchem.com/products/glafenine-hcl.html

$$$$
IMipraMine hydrochloride.cdx
csChFnd80/03291913072D

 22 23  0  0  0  0  0  0  0  0999 V2000
    5.4322    5.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4322    3.8063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5268    2.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    3.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4991    4.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    5.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5268    6.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3181    7.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149    7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  1  1  0  0  0  0
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 15  4  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,392)
2392

>  <Formula> (2,392)
C19H25ClN2

>  <MolWeight> (2,392)
316.8682

>  <Cat> (2,392)
S4377 

>  <Name> (2,392)
IMipraMine hydrochloride

>  <Synonyms> (2,392)
Melipramine HCl

>  <Target> (2,392)
Others

>  <Form> (2,392)
hydrochloride

>  <CAS> (2,392)
113-52-0

>  <URL> (2,392)
http://www.selleckchem.com/products/imipramine-hcl.html

$$$$
isoetharine mesylate.cdx
csChFnd80/03291913072D

 22 21  0  0  0  0  0  0  0  0999 V2000
    2.1000    7.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000    5.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000    7.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.6601    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3000    5.4477    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3000    7.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6000    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5960    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,393)
2393

>  <Formula> (2,393)
C14H25NO6S

>  <MolWeight> (2,393)
335.4164

>  <Cat> (2,393)
S4330 

>  <Name> (2,393)
isoetharine mesylate

>  <Synonyms> (2,393)
N/A

>  <Target> (2,393)
Others

>  <Form> (2,393)
mesylate

>  <CAS> (2,393)
7279-75-6

>  <URL> (2,393)
http://www.selleckchem.com/products/isoetharine-mesylate.html

$$$$
isoxicam.cdx
csChFnd80/03291913072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2138    3.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8549    3.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2737    3.1773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644    5.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    3.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7647    3.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0041    5.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7468    0.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 17 20  1  0  0  0  0
  8 21  1  0  0  0  0
  7 22  2  0  0  0  0
  7 23  2  0  0  0  0
M  END
>  <Mol_ID> (2,394)
2394

>  <Formula> (2,394)
C14H13N3O5S

>  <MolWeight> (2,394)
335.33512

>  <Cat> (2,394)
S4398 

>  <Name> (2,394)
isoxicam

>  <Synonyms> (2,394)
N/A

>  <Target> (2,394)
Others

>  <Form> (2,394)
Free Base

>  <CAS> (2,394)
34552-84-6

>  <URL> (2,394)
http://www.selleckchem.com/products/isoxicam.html

$$$$
mepenzolate bromide.cdx
csChFnd80/03291913072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    2.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    0.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2690    0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8966    2.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5443    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9589    2.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2489    0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4507    1.5312    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 13  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,395)
2395

>  <Formula> (2,395)
C21H26BrNO3

>  <MolWeight> (2,395)
420.34004

>  <Cat> (2,395)
S4375 

>  <Name> (2,395)
mepenzolate bromide

>  <Synonyms> (2,395)
N/A

>  <Target> (2,395)
Others

>  <Form> (2,395)
bromide

>  <CAS> (2,395)
76-90-4

>  <URL> (2,395)
http://www.selleckchem.com/products/mepenzolate-bromide.html

$$$$
mepiroxol.cdx
csChFnd80/03291913072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4462    0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    2.7997    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    4.1995    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6692    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,396)
2396

>  <Formula> (2,396)
C6H7NO2

>  <MolWeight> (2,396)
125.12528

>  <Cat> (2,396)
S4333 

>  <Name> (2,396)
mepiroxol

>  <Synonyms> (2,396)
N/A

>  <Target> (2,396)
Others

>  <Form> (2,396)
Free Base

>  <CAS> (2,396)
6968-72-5

>  <URL> (2,396)
http://www.selleckchem.com/products/mepiroxol.html

$$$$
mesoridazine besylate.cdx
csChFnd80/03291913072D

 36 39  0  0  0  0  0  0  0  0999 V2000
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5666    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7790    2.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9915    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
M  END
>  <Mol_ID> (2,397)
2397

>  <Formula> (2,397)
C27H32N2O4S3

>  <MolWeight> (2,397)
544.74898

>  <Cat> (2,397)
S4334 

>  <Name> (2,397)
mesoridazine besylate

>  <Synonyms> (2,397)
N/A

>  <Target> (2,397)
Others

>  <Form> (2,397)
besylate

>  <CAS> (2,397)
32672-69-8

>  <URL> (2,397)
http://www.selleckchem.com/products/mesoridazine-besylate.html

$$$$
metaproterenol sulfate(orciprenaline sulfate).cdx
csChFnd80/03291913072D

 35 34  0  0  0  0  0  0  0  0999 V2000
    1.2712   10.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808    9.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980    8.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,398)
2398

>  <Formula> (2,398)
C22H36N2O10S

>  <MolWeight> (2,398)
520.59364

>  <Cat> (2,398)
S4335 

>  <Name> (2,398)
metaproterenol sulfate

>  <Synonyms> (2,398)
Orciprenaline Sulfate

>  <Target> (2,398)
Others

>  <Form> (2,398)
sulfate

>  <CAS> (2,398)
5874-97-5

>  <URL> (2,398)
http://www.selleckchem.com/products/metaproterenol-sulfate.html

$$$$
metaraminol bitartrate.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,399)
2399

>  <Formula> (2,399)
C13H19NO8

>  <MolWeight> (2,399)
317.29186

>  <Cat> (2,399)
S4336 

>  <Name> (2,399)
metaraminol bitartrate

>  <Synonyms> (2,399)
Metaradrine Bitartrate

>  <Target> (2,399)
Others

>  <Form> (2,399)
bitartrate

>  <CAS> (2,399)
33402-03-8

>  <URL> (2,399)
http://www.selleckchem.com/products/metaraminol-bitartrate.html

$$$$
meticrane.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,400)
2400

>  <Formula> (2,400)
C10H13NO4S2

>  <MolWeight> (2,400)
275.34452

>  <Cat> (2,400)
S4339 

>  <Name> (2,400)
meticrane

>  <Synonyms> (2,400)
N/A

>  <Target> (2,400)
Others

>  <Form> (2,400)
Free Base

>  <CAS> (2,400)
1084-65-7

>  <URL> (2,400)
http://www.selleckchem.com/products/meticrane.html

$$$$
Misoprostol.cdx
csChFnd80/03291913072D

 27 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,401)
2401

>  <Formula> (2,401)
C22H38O5

>  <MolWeight> (2,401)
382.53412

>  <Cat> (2,401)
S4415 

>  <Name> (2,401)
Misoprostol

>  <Synonyms> (2,401)
N/A

>  <Target> (2,401)
Others

>  <Form> (2,401)
Free Base

>  <CAS> (2,401)
59122-46-2

>  <URL> (2,401)
http://www.selleckchem.com/products/misoprostol.html

$$$$
nalmefene hydrochloride.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,402)
2402

>  <Formula> (2,402)
C21H26ClNO3

>  <MolWeight> (2,402)
375.88904

>  <Cat> (2,402)
S4341 

>  <Name> (2,402)
nalmefene hydrochloride

>  <Synonyms> (2,402)
N/A

>  <Target> (2,402)
Others

>  <Form> (2,402)
hydrochloride

>  <CAS> (2,402)
58895-64-0

>  <URL> (2,402)
http://www.selleckchem.com/products/nalmefene-hcl.html

$$$$
nialamide.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,403)
2403

>  <Formula> (2,403)
C16H18N4O2

>  <MolWeight> (2,403)
298.33972

>  <Cat> (2,403)
S4342 

>  <Name> (2,403)
nialamide

>  <Synonyms> (2,403)
N/A

>  <Target> (2,403)
Others

>  <Form> (2,403)
Free Base

>  <CAS> (2,403)
18969

>  <URL> (2,403)
http://www.selleckchem.com/products/nialamide.html

$$$$
nicotine ditartrate.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,404)
2404

>  <Formula> (2,404)
C18H26N2O12

>  <MolWeight> (2,404)
462.40524

>  <Cat> (2,404)
S4370

>  <Name> (2,404)
nicotine ditartrate

>  <Synonyms> (2,404)
http://www.selleckchem.com/products/nicotiN/A

>  <Target> (2,404)
Others

>  <Form> (2,404)
ditartrate

>  <CAS> (2,404)
65-31-6

>  <URL> (2,404)
http://www.selleckchem.com/products/nicotine-ditartrate.html

$$$$
nifenazone.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,405)
2405

>  <Formula> (2,405)
C17H16N4O2

>  <MolWeight> (2,405)
308.33454

>  <Cat> (2,405)
S4401 

>  <Name> (2,405)
nifenazone

>  <Synonyms> (2,405)
N/A

>  <Target> (2,405)
Others

>  <Form> (2,405)
Free Base

>  <CAS> (2,405)
2139-47-1

>  <URL> (2,405)
http://www.selleckchem.com/products/nifenazone.html

$$$$
untitled.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,406)
2406

>  <Formula> (2,406)
C26H41NO10

>  <MolWeight> (2,406)
527.60444

>  <Cat> (2,406)
S4402

>  <Name> (2,406)
oxelaidin citrate

>  <Synonyms> (2,406)
N/A

>  <Target> (2,406)
Others

>  <Form> (2,406)
citrate

>  <CAS> (2,406)
52432-72-1

>  <URL> (2,406)
http://www.selleckchem.com/products/oxeladin-citrate.html

$$$$
pasiniazid.cdx
csChFnd80/03291913072D

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    6.6083    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0331    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8207    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,407)
2407

>  <Formula> (2,407)
C13H14N4O4

>  <MolWeight> (2,407)
290.27466

>  <Cat> (2,407)
S4404 

>  <Name> (2,407)
pasiniazid

>  <Synonyms> (2,407)
N/A

>  <Target> (2,407)
Others

>  <Form> (2,407)
Isonicotinic 

>  <CAS> (2,407)
2066-89-9

>  <URL> (2,407)
http://www.selleckchem.com/products/pasiniazid.html

$$$$
pentoxifylline.cdx
csChFnd80/03291913072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0440    1.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,408)
2408

>  <Formula> (2,408)
C13H18N4O3

>  <MolWeight> (2,408)
278.30702

>  <Cat> (2,408)
S4345 

>  <Name> (2,408)
pentoxifylline

>  <Synonyms> (2,408)
N/A

>  <Target> (2,408)
Others

>  <Form> (2,408)
Free Base

>  <CAS> (2,408)
1677687

>  <URL> (2,408)
http://www.selleckchem.com/products/pentoxifylline.html

$$$$
phthalylsulfacetamide.cdx
csChFnd80/03291913072D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.1073    3.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    5.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    5.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8073    2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2073    2.2833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,409)
2409

>  <Formula> (2,409)
C16H14N2O6S

>  <MolWeight> (2,409)
362.35716

>  <Cat> (2,409)
S4365 

>  <Name> (2,409)
phthalylsulfacetamide

>  <Synonyms> (2,409)
N/A

>  <Target> (2,409)
Others

>  <Form> (2,409)
Free Base

>  <CAS> (2,409)
131-69-1

>  <URL> (2,409)
http://www.selleckchem.com/products/phthalylsulfacetamide.html

$$$$
pimozide.cdx
csChFnd80/03291913072D

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    2.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033    3.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    4.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004    5.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487    5.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393    4.9683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927    6.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309    6.6784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    7.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2477    4.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0835    2.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7372    4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  2  0  0  0  0
 33 21  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,410)
2410

>  <Formula> (2,410)
C28H29F2N3O

>  <MolWeight> (2,410)
461.5461664

>  <Cat> (2,410)
S4358 

>  <Name> (2,410)
pimozide

>  <Synonyms> (2,410)
N/A

>  <Target> (2,410)
Others

>  <Form> (2,410)
Free Base

>  <CAS> (2,410)
2062-78-4

>  <URL> (2,410)
http://www.selleckchem.com/products/pimozide.html

$$$$
piromidic acid.cdx
csChFnd80/03291913072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5544    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 13  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,411)
2411

>  <Formula> (2,411)
C14H16N4O3

>  <MolWeight> (2,411)
288.30184

>  <Cat> (2,411)
S4348 

>  <Name> (2,411)
piromidic acid

>  <Synonyms> (2,411)
N/A

>  <Target> (2,411)
Others

>  <Form> (2,411)
Free Base

>  <CAS> (2,411)
19562-30-2

>  <URL> (2,411)
http://www.selleckchem.com/products/piromidic-acid.html

$$$$
proadifen hydrochloride .cdx
csChFnd80/03291913072D

 27 27  0  0  0  0  0  0  0  0999 V2000
    5.6871    7.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3870    5.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    5.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7871    8.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3870    8.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    7.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    3.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    3.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8803    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  3 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,412)
2412

>  <Formula> (2,412)
C23H32ClNO2

>  <MolWeight> (2,412)
389.95868

>  <Cat> (2,412)
S4381 

>  <Name> (2,412)
proadifen hydrochloride

>  <Synonyms> (2,412)
SKF 525-A HCl

>  <Target> (2,412)
Others

>  <Form> (2,412)
hydrochloride

>  <CAS> (2,412)
62-68-0

>  <URL> (2,412)
http://www.selleckchem.com/products/proadifen-hcl.html

$$$$
procodazole.cdx
csChFnd80/03291913072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    6.9572    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5843    0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9215    0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2945    1.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3123    2.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7891    3.1188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6942    2.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1856    0.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448    2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    2.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460    3.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (2,413)
2413

>  <Formula> (2,413)
C10H10N2O2

>  <MolWeight> (2,413)
190.1986

>  <Cat> (2,413)
S4408 

>  <Name> (2,413)
procodazole

>  <Synonyms> (2,413)
N/A

>  <Target> (2,413)
Others

>  <Form> (2,413)
Free Base

>  <CAS> (2,413)
23249-97-0

>  <URL> (2,413)
http://www.selleckchem.com/products/procodazole.html

$$$$
procyclidine hydrochloride.cdx
csChFnd80/03291913072D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4730    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    3.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    3.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355    3.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355    2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355    0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1963    0.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2677    1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3331    2.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,414)
2414

>  <Formula> (2,414)
C19H30ClNO

>  <MolWeight> (2,414)
323.9006

>  <Cat> (2,414)
S4349 

>  <Name> (2,414)
procyclidine hydrochloride

>  <Synonyms> (2,414)
N/A

>  <Target> (2,414)
Others

>  <Form> (2,414)
hydrochloride

>  <CAS> (2,414)
1508-76-5

>  <URL> (2,414)
http://www.selleckchem.com/products/procyclidine-hcl.html

$$$$
ractopamine hydrochloride.cdx
csChFnd80/03291913072D

 23 23  0  0  0  0  0  0  0  0999 V2000
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0837    0.2320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,415)
2415

>  <Formula> (2,415)
C18H24ClNO3

>  <MolWeight> (2,415)
337.84106

>  <Cat> (2,415)
S4351 

>  <Name> (2,415)
ractopamine hydrochloride

>  <Synonyms> (2,415)
N/A

>  <Target> (2,415)
Others

>  <Form> (2,415)
hydrochloride

>  <CAS> (2,415)
90274-24-1

>  <URL> (2,415)
http://www.selleckchem.com/products/ractopamine-hcl.html

$$$$
SodiuM 4-aMinohippurate hydrate.cdx
csChFnd80/03291913072D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (2,416)
2416

>  <Formula> (2,416)
C9H9N2NaO3

>  <MolWeight> (2,416)
216.16913

>  <Cat> (2,416)
S4414 

>  <Name> (2,416)
SodiuM 4-aMinohippurate hydrate

>  <Synonyms> (2,416)
N/A

>  <Target> (2,416)
Others

>  <Form> (2,416)
Sodium

>  <CAS> (2,416)
94-16-6

>  <URL> (2,416)
http://www.selleckchem.com/products/sodium-4-aminohippurate-hydrate.html

$$$$
terfenadine.cdx
csChFnd80/03291913072D

 35 38  0  0  0  0  0  0  0  0999 V2000
    3.5000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Formula> (2,417)
C32H41NO2

>  <MolWeight> (2,417)
471.67344

>  <Cat> (2,417)
S4353 

>  <Name> (2,417)
terfenadine

>  <Synonyms> (2,417)
N/A

>  <Target> (2,417)
Others

>  <Form> (2,417)
Free Base

>  <CAS> (2,417)
50679-08-8

>  <URL> (2,417)
http://www.selleckchem.com/products/terfenadine.html

$$$$
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csChFnd80/03291913072D

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>  <Mol_ID> (2,418)
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>  <Formula> (2,418)
C21H27ClN2S2

>  <MolWeight> (2,418)
407.03548

>  <Cat> (2,418)
S5563

>  <Name> (2,418)
Thioridazine hydrochloride

>  <Synonyms> (2,418)
Aldazine, Mellaril

>  <Target> (2,418)
Others

>  <Form> (2,418)
hydrochloride 

>  <CAS> (2,418)
130-61-0

>  <URL> (2,418)
http://selleckchem.com/products/thioridazine-hydrochloride.html

$$$$
Ebastine.cdx
csChFnd80/03291913072D

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2419

>  <Formula> (2,419)
C32H39NO2

>  <MolWeight> (2,419)
469.65756

>  <Cat> (2,419)
S4262 

>  <Name> (2,419)
Ebastine

>  <Synonyms> (2,419)
N/A

>  <Target> (2,419)
Others

>  <Form> (2,419)
Free Base

>  <CAS> (2,419)
90729-43-4

>  <URL> (2,419)
http://www.selleckchem.com/products/ebastine.html

$$$$
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csChFnd80/03291913072D

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>  <Mol_ID> (2,420)
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>  <Formula> (2,420)
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>  <Cat> (2,420)
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bms-345541

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N/A

>  <Target> (2,420)
I¦ÊB/IKK

>  <Form> (2,420)
Free Base

>  <CAS> (2,420)
445430-58-0

>  <URL> (2,420)
http://www.selleckchem.com/products/bms-345541.html

$$$$
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csChFnd80/03291913072D

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XL139

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Hedgehog/Smoothened

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>  <CAS> (2,421)
1059734-66-5

>  <URL> (2,421)
http://www.selleckchem.com/products/bms-833923.html

$$$$
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C34H44N4O4

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Tazemetostat (EPZ-6438)

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E7438

>  <Target> (2,422)
Histone Methyltransferase

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Free Base

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1403254-99-8

>  <URL> (2,422)
http://www.selleckchem.com/products/epz-6438.html

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IOWH 032

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N/A

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CFTR

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Free Base

>  <CAS> (2,423)
1191252-49-9

>  <URL> (2,423)
http://www.selleckchem.com/products/iowh032.html

$$$$
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RVX-208(RVX-000222)

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RVX-000222

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Epigenetic Reader Domain

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Free Base

>  <CAS> (2,424)
1044870-39-4

>  <URL> (2,424)
http://www.selleckchem.com/products/rvx-208.html

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M  END
>  <Mol_ID> (2,425)
2425

>  <Formula> (2,425)
C25H28N6O2

>  <MolWeight> (2,425)
444.52882

>  <Cat> (2,425)
S7036

>  <Name> (2,425)
XL019

>  <Synonyms> (2,425)
N/A

>  <Target> (2,425)
JAK

>  <Form> (2,425)
Free Base

>  <CAS> (2,425)
945755-56-6

>  <URL> (2,425)
http://www.selleckchem.com/products/xl019.html

$$$$
trimipramine maleate.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,426)
2426

>  <Formula> (2,426)
C24H30N2O4

>  <MolWeight> (2,426)
410.506

>  <Cat> (2,426)
S4416 

>  <Name> (2,426)
trimipramine maleate

>  <Synonyms> (2,426)
N/A

>  <Target> (2,426)
Others

>  <Form> (2,426)
maleate

>  <CAS> (2,426)
521-78-8

>  <URL> (2,426)
http://www.selleckchem.com/products/trimipramine-maleate.html

$$$$
CFTRinh 172.cdx
csChFnd80/03291913072D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,427)
2427

>  <Formula> (2,427)
C18H10F3NO3S2

>  <MolWeight> (2,427)
409.4021096

>  <Cat> (2,427)
S7139

>  <Name> (2,427)
CFTRinh 172

>  <Synonyms> (2,427)
CFTR inhibitor 172

>  <Target> (2,427)
CFTR

>  <Form> (2,427)
Free Base

>  <CAS> (2,427)
307510-92-5

>  <URL> (2,427)
http://www.selleckchem.com/products/cftrinh-172.html

$$$$
SSR128129E (SSR).cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,428)
2428

>  <Formula> (2,428)
C18H15N2NaO4

>  <MolWeight> (2,428)
346.31247

>  <Cat> (2,428)
S7167

>  <Name> (2,428)
SSR128129E (SSR)

>  <Synonyms> (2,428)
SSR

>  <Target> (2,428)
FGFR

>  <Form> (2,428)
Free Base

>  <CAS> (2,428)
848318-25-2

>  <URL> (2,428)
http://www.selleckchem.com/products/ssr128129e.html

$$$$
TAK-632.cdx
csChFnd80/03291913072D

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>  <Formula> (2,429)
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>  <Cat> (2,429)
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>  <Name> (2,429)
TAK-632

>  <Synonyms> (2,429)
N/A

>  <Target> (2,429)
Raf

>  <Form> (2,429)
Free Base

>  <CAS> (2,429)
1228591-30-7

>  <URL> (2,429)
http://www.selleckchem.com/products/tak-632.html

$$$$
Tasisulam (LY573636).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,430)
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>  <Formula> (2,430)
C11H6BrCl2NO3S2

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S7326 

>  <Name> (2,430)
Tasisulam (LY573636)

>  <Synonyms> (2,430)
LY573636

>  <Target> (2,430)
Caspase

>  <Form> (2,430)
Free Base

>  <CAS> (2,430)
519055-62-0

>  <URL> (2,430)
http://www.selleckchem.com/products/tasisulam.html

$$$$
UNC1999.cdx
csChFnd80/03291913072D

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>  <Formula> (2,431)
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>  <Cat> (2,431)
S7165

>  <Name> (2,431)
UNC1999

>  <Synonyms> (2,431)
N/A

>  <Target> (2,431)
Histone Methyltransferase

>  <Form> (2,431)
Free Base

>  <CAS> (2,431)
1431612-23-5

>  <URL> (2,431)
http://www.selleckchem.com/products/unc1999.html

$$$$
GSK2606414.cdx
csChFnd80/03291913072D

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>  <Formula> (2,432)
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>  <Cat> (2,432)
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>  <Name> (2,432)
GSK2606414

>  <Synonyms> (2,432)
N/A

>  <Target> (2,432)
PERK

>  <Form> (2,432)
Free Base

>  <CAS> (2,432)
1337531-36-8

>  <URL> (2,432)
http://www.selleckchem.com/products/gsk2606414.html

$$$$
JIB04 (NSC693627).cdx
csChFnd80/03291913072D

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>  <Synonyms> (2,433)
NSC693627

>  <Target> (2,433)
Histone demethylases

>  <Form> (2,433)
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>  <CAS> (2,433)
199596-05-9

>  <URL> (2,433)
http://www.selleckchem.com/products/jib-04.html

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1202757-89-8

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HMTase Inhibitor IX

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Histone Methyltransferase

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Free Base

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1417329-24-8

>  <URL> (2,438)
http://www.selleckchem.com/products/mm-102.html

$$$$
Pacritinib (SB1518).cdx
csChFnd80/03291913072D

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>  <Name> (2,439)
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>  <Synonyms> (2,439)
N/A

>  <Target> (2,439)
JAK

>  <Form> (2,439)
Free Base

>  <CAS> (2,439)
937272-79-2

>  <URL> (2,439)
http://www.selleckchem.com/products/pacritinib-sb1518.html

$$$$
Rilpivirine.cdx
csChFnd80/03291913072D

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C22H18N6

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R278474, TMC278

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Reverse Transcriptase

>  <Form> (2,440)
Free Base

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500287-72-9

>  <URL> (2,440)
http://www.selleckchem.com/products/rilpivirine.html

$$$$
JSH-23.cdx
csChFnd80/03291913072D

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749886-87-1

>  <URL> (2,441)
http://www.selleckchem.com/products/jsh-23.html

$$$$
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csChFnd80/03291913072D

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1215493-56-3

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N/A

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FAK

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Hydrochloride

>  <URL> (2,443)
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894187-61-2

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300801-52-9

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1393477-72-9

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>  <Name> (2,450)
Caffeic acid phenethyl ester(CAPE)

>  <Synonyms> (2,450)
CAPE, Phenylethyl Caffeate

>  <Target> (2,450)
NF-¦ÊB

>  <Form> (2,450)
Free Base

>  <CAS> (2,450)
104594-70-9

>  <URL> (2,450)
http://www.selleckchem.com/products/caffeic-acid-phenethyl-ester.html

$$$$
ASP3026   structure.cdx
csChFnd80/03291913072D

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 38 40  1  0  0  0  0
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M  END
>  <Mol_ID> (2,451)
2451

>  <Formula> (2,451)
C29H40N8O3S

>  <MolWeight> (2,451)
580.7447

>  <Cat> (2,451)
S8054

>  <Name> (2,451)
ASP3026

>  <Synonyms> (2,451)
N/A

>  <Target> (2,451)
ALK

>  <Form> (2,451)
Free Base

>  <CAS> (2,451)
1097917-15-1

>  <URL> (2,451)
http://www.selleckchem.com/products/asp3026.html

$$$$
LGK-974.cdx
csChFnd80/03291913072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,452)
2452

>  <Formula> (2,452)
C23H20N6O

>  <MolWeight> (2,452)
396.4445

>  <Cat> (2,452)
S7143

>  <Name> (2,452)
LGK-974

>  <Synonyms> (2,452)
N/A

>  <Target> (2,452)
Wnt/beta-catenin

>  <Form> (2,452)
Free Base

>  <CAS> (2,452)
1243244-14-5

>  <URL> (2,452)
http://www.selleckchem.com/products/lgk-974.html

$$$$
guanethidine sulfate.cdx
csChFnd80/03291913072D

 33 32  0  0  0  0  0  0  0  0999 V2000
    2.9808    6.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,453)
2453

>  <Formula> (2,453)
C20H46N8O4S

>  <MolWeight> (2,453)
494.69544

>  <Cat> (2,453)
S4328

>  <Name> (2,453)
guanethidine sulfate

>  <Synonyms> (2,453)
N/A

>  <Target> (2,453)
Others

>  <Form> (2,453)
sulfate

>  <CAS> (2,453)
21952

>  <URL> (2,453)
http://www.selleckchem.com/products/guanethidine-sulfate.html

$$$$
Aceclidine Hydrochloride.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,454)
2454

>  <Formula> (2,454)
C9H16ClNO2

>  <MolWeight> (2,454)
205.68184

>  <Cat> (2,454)
S4376

>  <Name> (2,454)
Aceclidine HCl

>  <Synonyms> (2,454)
N/A

>  <Target> (2,454)
Others

>  <Form> (2,454)
hydrochloride

>  <CAS> (2,454)
6109-70-2

>  <URL> (2,454)
http://www.selleckchem.com/products/aceclidine-hcl.html

$$$$
LM-3067 4¦Ì8C.cdx
csChFnd80/03291913072D

 15 16  0  0  0  0  0  0  0  0999 V2000
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>  <Synonyms> (2,472)
N/A

>  <Target> (2,472)
Others

>  <Form> (2,472)
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>  <CAS> (2,472)
299257

>  <URL> (2,472)
http://www.selleckchem.com/products/fh1-brd-k4477.html

$$$$
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csChFnd80/03291913072D

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2473

>  <Formula> (2,473)
C19H19N3O2

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321.37306

>  <Cat> (2,473)
S7438 

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ME0328

>  <Synonyms> (2,473)
N/A

>  <Target> (2,473)
PARP

>  <Form> (2,473)
Free Base

>  <CAS> (2,473)
1445251-22-8

>  <URL> (2,473)
http://www.selleckchem.com/products/me0328.html

$$$$
E-64d(Aloxistatin,Loxistatin£©.cdx
csChFnd80/03291913072D

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2474

>  <Formula> (2,474)
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>  <MolWeight> (2,474)
342.4305

>  <Cat> (2,474)
S7393 

>  <Name> (2,474)
E-64d(Aloxistatin,Loxistatin£©

>  <Synonyms> (2,474)
E-64d

>  <Target> (2,474)
Cysteine Protease

>  <Form> (2,474)
Free Base

>  <CAS> (2,474)
88321-09-9

>  <URL> (2,474)
http://www.selleckchem.com/products/Aloxistatin.html

$$$$
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2475

>  <Formula> (2,475)
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BTB06584

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N/A

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ATPase

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Free Base

>  <CAS> (2,475)
219793-45-0

>  <URL> (2,475)
http://www.selleckchem.com/products/btb06584.html

$$$$
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csChFnd80/03291913072D

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>  <Formula> (2,476)
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>  <Cat> (2,476)
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>  <Name> (2,476)
CW069

>  <Synonyms> (2,476)
N/A

>  <Target> (2,476)
Microtubule Associated

>  <Form> (2,476)
Free Base

>  <URL> (2,476)
http://www.selleckchem.com/products/cw069.html

$$$$
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Triapine

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DNA/RNA Synthesis

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Free Base

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236392-56-6

>  <URL> (2,482)
http://www.selleckchem.com/products/triapine.html

$$$$
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UNC669

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N/A

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Epigenetic Reader Domain

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Free Base

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1314241-44-5

>  <URL> (2,483)
http://www.selleckchem.com/products/unc669.html

$$$$
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C25H23ClN6

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LDN193189 HCl

>  <Synonyms> (2,484)
N/A

>  <Target> (2,484)
TGF-beta/Smad

>  <Form> (2,484)
Hydrochloride

>  <CAS> (2,484)
1062368-62-0

>  <URL> (2,484)
http://www.selleckchem.com/products/ldn-193189-HCl.html

$$$$
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DNA/RNA Synthesis

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Free Base

>  <CAS> (2,485)
6960-45-8

>  <URL> (2,485)
http://www.selleckchem.com/products/crt0044876.html

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VEGFR

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1225451-84-2

>  <URL> (2,486)
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GSK-3

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676596-65-9

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708219-39-0

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Free Base

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6501-72-0

>  <URL> (2,492)
http://www.selleckchem.com/products/vgx-1027.html

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>  <Synonyms> (2,493)
N/A

>  <Target> (2,493)
Immunology & Inflammation related

>  <Form> (2,493)
Free base

>  <CAS> (2,493)
288250-47-5

>  <URL> (2,493)
http://www.selleckchem.com/products/y-320.html

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csChFnd80/03291913072D

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Nexturastat A

>  <Synonyms> (2,494)
N/A

>  <Target> (2,494)
Nexturastat A

>  <Form> (2,494)
Free Base

>  <CAS> (2,494)
1403783-31-2

>  <URL> (2,494)
http://www.selleckchem.com/products/nexturastat-a.html

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>  <Target> (2,495)
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Free Base 

>  <CAS> (2,495)
1432660-47-3

>  <URL> (2,495)
http://www.selleckchem.com/products/agi-6780.html

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>  <Name> (2,500)
Entospletinib (GS-9973)

>  <Synonyms> (2,500)
N/A

>  <Target> (2,500)
Syk

>  <Form> (2,500)
Free Base

>  <CAS> (2,500)
1229208-44-9

>  <URL> (2,500)
http://www.selleckchem.com/products/gs-9973.html

$$$$
K-Ras(G12C) inhibitor 6.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,501)
2501

>  <Formula> (2,501)
C17H22Cl2N2O3S

>  <MolWeight> (2,501)
405.33918

>  <Cat> (2,501)
S7333

>  <Name> (2,501)
K-Ras(G12C) inhibitor 6

>  <Synonyms> (2,501)
N/A

>  <Target> (2,501)
Rho

>  <Form> (2,501)
Free Base

>  <CAS> (2,501)
No

>  <URL> (2,501)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-6.html

$$$$
DMH1.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,502)
2502

>  <Formula> (2,502)
C24H20N4O

>  <MolWeight> (2,502)
380.4418

>  <Cat> (2,502)
S7146

>  <Name> (2,502)
DMH1

>  <Synonyms> (2,502)
N/A

>  <Target> (2,502)
TGF-beta/Smad

>  <Form> (2,502)
Free Base

>  <CAS> (2,502)
1206711-16-1

>  <URL> (2,502)
http://www.selleckchem.com/products/dmh1.html

$$$$
LDN-212854.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,503)
2503

>  <Formula> (2,503)
C25H22N6

>  <MolWeight> (2,503)
406.48238

>  <Cat> (2,503)
S7147

>  <Name> (2,503)
LDN-212854

>  <Synonyms> (2,503)
BMP Inhibitor III

>  <Target> (2,503)
TGF-beta/Smad

>  <Form> (2,503)
Free Base

>  <CAS> (2,503)
1432597-26-6

>  <URL> (2,503)
http://www.selleckchem.com/products/ldn-212854.html

$$$$
LB 42708.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,504)
2504

>  <Formula> (2,504)
C30H27BrN4O2

>  <MolWeight> (2,504)
555.46498

>  <Cat> (2,504)
S7467

>  <Name> (2,504)
LB42708

>  <Synonyms> (2,504)
N/A

>  <Target> (2,504)
Transferase

>  <Form> (2,504)
Free Base

>  <CAS> (2,504)
226929-39-1

>  <URL> (2,504)
http://www.selleckchem.com/products/lb42708.html

$$$$
CGP 57380.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,505)
2505

>  <Formula> (2,505)
C11H9FN6

>  <MolWeight> (2,505)
244.2277632

>  <Cat> (2,505)
S7421

>  <Name> (2,505)
CGP 57380

>  <Synonyms> (2,505)
N/A

>  <Target> (2,505)
MNK

>  <Form> (2,505)
Free Base

>  <CAS> (2,505)
522629-08-9

>  <URL> (2,505)
http://www.selleckchem.com/products/cgp57380.html

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,506)
2506

>  <Formula> (2,506)
C15H26N2O5

>  <MolWeight> (2,506)
314.37734

>  <Cat> (2,506)
S7392

>  <Name> (2,506)
Loxistatin Acid (E-64C)

>  <Synonyms> (2,506)
NSC 694279, EP 475

>  <Target> (2,506)
Cysteine Protease

>  <Form> (2,506)
Free Base

>  <CAS> (2,506)
76684-89-4

>  <URL> (2,506)
http://www.selleckchem.com/products/loxistatin-acid-e-64c.html

$$$$
Dimethyloxalylglycine (DMOG).cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,507)
2507

>  <Formula> (2,507)
C6H9NO5

>  <MolWeight> (2,507)
175.13936

>  <Cat> (2,507)
S7483

>  <Name> (2,507)
DMOG

>  <Synonyms> (2,507)
Dimethyloxalylglycine

>  <Target> (2,507)
Hydroxylase

>  <Form> (2,507)
Free Base

>  <CAS> (2,507)
89464-63-1

>  <URL> (2,507)
http://www.selleckchem.com/products/dmog.html

$$$$
PU-H71.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,508)
2508

>  <Formula> (2,508)
C18H21IN6O2S

>  <MolWeight> (2,508)
512.36781

>  <Cat> (2,508)
S8039

>  <Name> (2,508)
PU-H71

>  <Synonyms> (2,508)
NSC 750424

>  <Target> (2,508)
HSP 

>  <Form> (2,508)
Free Base

>  <CAS> (2,508)
873436-91-0

>  <URL> (2,508)
http://www.selleckchem.com/products/pu-h71.html

$$$$
NMS-E973.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,509)
2509

>  <Formula> (2,509)
C22H22N4O7

>  <MolWeight> (2,509)
454.43268

>  <Cat> (2,509)
S7282

>  <Name> (2,509)
NMS-E973

>  <Synonyms> (2,509)
N/A

>  <Target> (2,509)
HSP

>  <Form> (2,509)
Free Base

>  <CAS> (2,509)
1253584-84-7

>  <URL> (2,509)
http://www.selleckchem.com/products/nms-e973.html

$$$$
OG-L002.cdx
csChFnd80/03291913072D

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Histone demethylases

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1357302-64-7

>  <URL> (2,510)
http://www.selleckchem.com/products/og-l002.html

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C646

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Histone Acetyltransferase

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Free Base

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328968-36-1

>  <URL> (2,511)
http://www.selleckchem.com/products/c646.html

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Epigenetic Reader Domain

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1415800-43-9

>  <URL> (2,512)
http://www.selleckchem.com/products/nuc1215.html

$$$$
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>  <Target> (2,513)
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1421373-65-0

>  <URL> (2,513)
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$$$$
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>  <Mol_ID> (2,514)
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MPI-0479605

>  <Synonyms> (2,514)
N/A

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Kinesin

>  <Form> (2,514)
Free Base

>  <CAS> (2,514)
1246529-32-7

>  <URL> (2,514)
http://www.selleckchem.com/products/mpi-0479605.html

$$$$
CCT007093.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,515)
2515

>  <Formula> (2,515)
C15H12OS2

>  <MolWeight> (2,515)
272.38518

>  <Cat> (2,515)
S7485

>  <Name> (2,515)
CCT007093

>  <Synonyms> (2,515)
N/A

>  <Target> (2,515)
Others

>  <Form> (2,515)
Free Base

>  <CAS> (2,515)
176957-55-4

>  <URL> (2,515)
http://www.selleckchem.com/products/cct007093.html

$$$$
Ascomycin (FK 520, FR 900520, Immunomycin).cdx
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>  <Mol_ID> (2,516)
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>  <Formula> (2,516)
C43H69NO12

>  <MolWeight> (2,516)
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>  <Cat> (2,516)
S7411

>  <Name> (2,516)
Ascomycin (FK520)

>  <Synonyms> (2,516)
FR 900520, Immunomycin

>  <Target> (2,516)
Antifection

>  <Form> (2,516)
Free Base

>  <CAS> (2,516)
104987-12-4

>  <URL> (2,516)
http://www.selleckchem.com/products/ascomycin-fk520.html

$$$$
GNF-5.cdx
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Kinesin

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1088965-37-0

>  <URL> (2,521)
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N/A

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Cysteine Protease

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Free Base

>  <CAS> (2,522)
197855-65-5

>  <URL> (2,522)
http://www.selleckchem.com/products/z-fa-fmk.html

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959763-06-5

>  <URL> (2,523)
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Others

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>  <CAS> (2,524)
126150-97-8

>  <URL> (2,524)
http://www.selleckchem.com/products/bapta-am.html

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N/A

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Wnt/beta-catenin

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Free Base

>  <CAS> (2,525)
838818-26-1

>  <URL> (2,525)
http://www.selleckchem.com/products/wiki4.html

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2526

>  <Formula> (2,526)
C22H26FN3O2

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>  <Name> (2,526)
Losmapimod

>  <Synonyms> (2,526)
GW856553X, GW856553, GSK-AHAB

>  <Target> (2,526)
p38 MAPK

>  <Form> (2,526)
Free Base

>  <CAS> (2,526)
585543-15-3

>  <URL> (2,526)
http://www.selleckchem.com/products/losmapimod.html

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YH239-EE

>  <Synonyms> (2,527)
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>  <Target> (2,527)
Mdm2

>  <Form> (2,527)
Free Base

>  <CAS> (2,527)
1364488-67-4

>  <URL> (2,527)
http://www.selleckchem.com/products/yh239-ee.html

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GNE-0877

>  <Synonyms> (2,528)
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>  <Target> (2,528)
Others

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Free Base

>  <CAS> (2,528)
1374828-69-9

>  <URL> (2,528)
http://www.selleckchem.com/products/gne-0877.html

$$$$
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Alvelestat (AZD9668£©

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Serine Protease

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Free Base

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848141-11-7

>  <URL> (2,533)
http://www.selleckchem.com/products/avelestat-azd9668.html

$$$$
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>  <Name> (2,534)
Darapladib (SB-480848)

>  <Synonyms> (2,534)
N/A

>  <Target> (2,534)
Phospholipase (e.g. PLA)

>  <Form> (2,534)
Free Base

>  <CAS> (2,534)
356057-34-6

>  <URL> (2,534)
http://www.selleckchem.com/products/darapladib-sb-480848.html

$$$$
UNC2881.cdx
csChFnd80/03291913072D

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>  <Formula> (2,535)
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>  <MolWeight> (2,535)
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>  <Cat> (2,535)
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>  <Name> (2,535)
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>  <Synonyms> (2,535)
N/A

>  <Target> (2,535)
TAM Receptor

>  <Form> (2,535)
Free Base

>  <CAS> (2,535)
1493764-08-1

>  <URL> (2,535)
http://www.selleckchem.com/products/unc2881.html

$$$$
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S1P Receptor

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Free Base

>  <CAS> (2,536)
1415562-82-1

>  <URL> (2,536)
http://www.selleckchem.com/products/pf-543.html

$$$$
AZD1208.cdx
csChFnd80/03291913072D

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C21H21N3O2S

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AZD1208

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N/A

>  <Target> (2,537)
Pim

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Free Base

>  <CAS> (2,537)
1204144-28-4

>  <URL> (2,537)
http://www.selleckchem.com/products/azd-1208.html

$$$$
INH1.cdx
csChFnd80/03291913072D

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2538

>  <Formula> (2,538)
C18H16N2OS

>  <MolWeight> (2,538)
308.39744

>  <Cat> (2,538)
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>  <Name> (2,538)
INH1

>  <Synonyms> (2,538)
N/A

>  <Target> (2,538)
Microtubule Associated

>  <Form> (2,538)
Free Base

>  <CAS> (2,538)
313553-47-8

>  <URL> (2,538)
http://www.selleckchem.com/products/inh1.html

$$$$
CX-6258 HCl .cdx
csChFnd80/03291913072D

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2539

>  <Formula> (2,539)
C26H25Cl2N3O3

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>  <Cat> (2,539)
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>  <Name> (2,539)
CX-6258 HCl

>  <Synonyms> (2,539)
N/A

>  <Target> (2,539)
Pim

>  <Form> (2,539)
Hydrochloride

>  <CAS> (2,539)
1353859-00-3

>  <URL> (2,539)
http://www.selleckchem.com/products/CX-6258.html

$$$$
EHT 1864.cdx
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Rho

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754240-09-0

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http://www.selleckchem.com/products/eht-1864.html

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1100598-32-0

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CDK

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1073485-20-7

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957485-64-2

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N/A

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BTK

>  <Form> (2,548)
Free Base

>  <CAS> (2,548)
910232-84-7

>  <URL> (2,548)
http://www.selleckchem.com/products/cgi1746.html

$$$$
PI-1840.cdx
csChFnd80/03291913072D

 29 31  0  0  0  0  0  0  0  0999 V2000
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   17.3837    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  1  0  0  0  0
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 17 18  1  0  0  0  0
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 15 20  2  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,549)
2549

>  <Formula> (2,549)
C22H26N4O3

>  <MolWeight> (2,549)
394.46684

>  <Cat> (2,549)
S7462

>  <Name> (2,549)
PI-1840

>  <Synonyms> (2,549)
N/A

>  <Target> (2,549)
Proteasome

>  <Form> (2,549)
Free Base

>  <CAS> (2,549)
1401223-22-0

>  <URL> (2,549)
http://www.selleckchem.com/products/pi-1840.html

$$$$
(-)-p-Bromotetramisole oxalate.cdx
csChFnd80/03291913072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.9877    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6250    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4168    4.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8172    4.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5085    5.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3999    6.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
  9 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
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 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,550)
2550

>  <Formula> (2,550)
C13H13BrN2O4S

>  <MolWeight> (2,550)
373.22232

>  <Cat> (2,550)
S7383

>  <Name> (2,550)
(-)-p-Bromotetramisole Oxalate

>  <Synonyms> (2,550)
L-p-Bromotetramisole Oxalate

>  <Target> (2,550)
Others

>  <Form> (2,550)
Oxalate

>  <CAS> (2,550)
62284-79-1

>  <URL> (2,550)
http://www.selleckchem.com/products/--p-Bromotetramisole-Oxalate.html

$$$$
AEBSF hydrochloride .cdx
csChFnd80/03291913072D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  7 12  2  0  0  0  0
  7 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,551)
2551

>  <Formula> (2,551)
C8H11ClFNO2S

>  <MolWeight> (2,551)
239.6948432

>  <Cat> (2,551)
S7378

>  <Name> (2,551)
AEBSF HCl

>  <Synonyms> (2,551)
N/A

>  <Target> (2,551)
Serine Protease

>  <Form> (2,551)
Hydrochloride

>  <CAS> (2,551)
30827-99-7

>  <URL> (2,551)
http://www.selleckchem.com/products/aebsf-hcl.html

$$$$
MALT1 inhibitor.cdx
csChFnd80/03291913072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    5.9558    3.1249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    1.2922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2873    3.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3102    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2102    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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 17  7  1  0  0  0  0
 15 18  1  0  0  0  0
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  6 20  2  0  0  0  0
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 21 26  1  0  0  0  0
 19 27  2  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,552)
2552

>  <Formula> (2,552)
C19H17Cl3N4O3

>  <MolWeight> (2,552)
455.72228

>  <Cat> (2,552)
S7429

>  <Name> (2,552)
MI-2 (MALT1 inhibitor)

>  <Synonyms> (2,552)
N/A

>  <Target> (2,552)
MALT

>  <Form> (2,552)
Free Base

>  <CAS> (2,552)
1047953-91-2

>  <URL> (2,552)
http://www.selleckchem.com/products/mi-2-malt1-inhibitor.html

$$$$
TAPI-1.cdx
csChFnd80/03291913072D

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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171235-71-5

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PAK

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898044-15-0

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http://www.selleckchem.com/products/pf-3758309.html

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Epigenetic Reader Domain

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Free Base

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1446144-04-2

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FH535.cdx
csChFnd80/03291913072D

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Wnt/beta-catenin

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108409-83-2

>  <URL> (2,556)
http://www.selleckchem.com/products/fh535.html

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Leupeptin Hemisulfate

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>  <Target> (2,557)
Serine Protease

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>  <CAS> (2,557)
103476-89-7

>  <URL> (2,557)
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Puromycin dihydrochloride.cdx
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>  <Name> (2,558)
Puromycin 2HCl

>  <Synonyms> (2,558)
N/A

>  <Target> (2,558)
Antifection

>  <Form> (2,558)
Dihydrochloride

>  <CAS> (2,558)
58-58-2

>  <URL> (2,558)
http://www.selleckchem.com/products/Puromycin-2HCl.html

$$$$
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>  <Formula> (2,559)
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>  <Name> (2,559)
TMP269

>  <Synonyms> (2,559)
N/A

>  <Target> (2,559)
HDAC

>  <Form> (2,559)
Free Base

>  <CAS> (2,559)
1314890-29-3

>  <URL> (2,559)
http://www.selleckchem.com/products/tmp269.html

$$$$
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>  <Formula> (2,560)
C18H18N4O3S2

>  <MolWeight> (2,560)
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>  <Cat> (2,560)
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>  <Name> (2,560)
Pritelivir (BAY 57-1293)

>  <Synonyms> (2,560)
N/A

>  <Target> (2,560)
DNA/RNA Synthesis

>  <Form> (2,560)
Free Base

>  <CAS> (2,560)
348086-71-5

>  <URL> (2,560)
http://www.selleckchem.com/products/bay-57-1293.html

$$$$
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>  <Formula> (2,561)
C14H13Cl2N3O2

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>  <Cat> (2,561)
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XL413 (BMS-863233)

>  <Synonyms> (2,561)
N/A

>  <Target> (2,561)
CDK

>  <Form> (2,561)
Free Base

>  <CAS> (2,561)
1169562-71-3

>  <URL> (2,561)
http://www.selleckchem.com/products/xl413-bms-863233.html

$$$$
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M  END
>  <Mol_ID> (2,566)
2566

>  <Formula> (2,566)
C19H21F4N5O3

>  <MolWeight> (2,566)
443.3953528

>  <Cat> (2,566)
S7528

>  <Name> (2,566)
GNE-7915

>  <Synonyms> (2,566)
N/A

>  <Target> (2,566)
Others

>  <Form> (2,566)
Free Base

>  <CAS> (2,566)
1351761-44-8

>  <URL> (2,566)
http://www.selleckchem.com/products/gne-7915.html

$$$$
Pepstatin A.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,567)
2567

>  <Formula> (2,567)
C34H63N5O9

>  <MolWeight> (2,567)
685.89212

>  <Cat> (2,567)
S7381

>  <Name> (2,567)
Pepstatin A

>  <Synonyms> (2,567)
N/A

>  <Target> (2,567)
HIV Protease

>  <Form> (2,567)
Free Base

>  <CAS> (2,567)
26305-03-3

>  <URL> (2,567)
http://www.selleckchem.com/products/pepstatin-a.html

$$$$
PD173955 .cdx
csChFnd80/03291913072D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,568)
2568

>  <Formula> (2,568)
C21H18Cl2N4OS

>  <MolWeight> (2,568)
445.36482

>  <Cat> (2,568)
S7269

>  <Name> (2,568)
PD173955

>  <Synonyms> (2,568)
N/A 

>  <Target> (2,568)
Bcr-Abl

>  <Form> (2,568)
Free Base

>  <CAS> (2,568)
260415-63-2

>  <URL> (2,568)
http://www.selleckchem.com/products/pd173955.html

$$$$
Rilmenidine phosphate.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,569)
2569

>  <Formula> (2,569)
C10H19N2O5P

>  <MolWeight> (2,569)
278.242021

>  <Cat> (2,569)
S7548

>  <Name> (2,569)
Rilmenidine Phosphate

>  <Synonyms> (2,569)
N/A

>  <Target> (2,569)
Others

>  <Form> (2,569)
Phosphate

>  <CAS> (2,569)
85409-38-7

>  <URL> (2,569)
http://www.selleckchem.com/products/rilmenidine-phosphate.html

$$$$
BAY 87-2243.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,570)
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>  <Name> (2,570)
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>  <Synonyms> (2,570)
N/A

>  <Target> (2,570)
HIF

>  <Form> (2,570)
Free Base

>  <CAS> (2,570)
1227158-85-1

>  <URL> (2,570)
http://www.selleckchem.com/products/bay-87-2243.html

$$$$
SB-3CT.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,571)
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>  <Formula> (2,571)
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S7430

>  <Name> (2,571)
SB-3CT

>  <Synonyms> (2,571)
N/A

>  <Target> (2,571)
MMP

>  <Form> (2,571)
Free Base

>  <CAS> (2,571)
292605-14-2

>  <URL> (2,571)
http://www.selleckchem.com/products/sb-3ct.html

$$$$
K-Ras(G12C) inhibitor 9.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,572)
2572

>  <Formula> (2,572)
C16H21ClIN3O4S

>  <MolWeight> (2,572)
513.77811

>  <Cat> (2,572)
S7332

>  <Name> (2,572)
K-Ras(G12C) inhibitor 9

>  <Synonyms> (2,572)
N/A

>  <Target> (2,572)
Rho

>  <Form> (2,572)
Free Base

>  <CAS> (2,572)
1469337-91-4

>  <URL> (2,572)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor9.html

$$$$
SH-4-54.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,573)
2573

>  <Formula> (2,573)
C29H27F5N2O5S

>  <MolWeight> (2,573)
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>  <Cat> (2,573)
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>  <Name> (2,573)
SH-4-54

>  <Synonyms> (2,573)
N/A

>  <Target> (2,573)
STAT

>  <Form> (2,573)
Free Base

>  <CAS> (2,573)
1456632-40-8

>  <URL> (2,573)
http://www.selleckchem.com/products/sh-4-54.html

$$$$
Micafungin sodium.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,574)
2574

>  <Formula> (2,574)
C56H70N9NaO23S

>  <MolWeight> (2,574)
1292.25627

>  <Cat> (2,574)
S4287

>  <Name> (2,574)
Micafungin Sodium

>  <Synonyms> (2,574)
FK463 Sodium

>  <Target> (2,574)
Antifection

>  <Form> (2,574)
Sodium Salt

>  <CAS> (2,574)
208538-73-2

>  <URL> (2,574)
http://www.selleckchem.com/products/micafungin-sodium.html

$$$$
Zotarolimus.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,575)
2575

>  <Formula> (2,575)
C52H79N5O12

>  <MolWeight> (2,575)
966.20996

>  <Cat> (2,575)
S7091

>  <Name> (2,575)
Zotarolimus (ABT-578)

>  <Synonyms> (2,575)
N/A

>  <Target> (2,575)
mTOR

>  <Form> (2,575)
Free Base

>  <CAS> (2,575)
221877-54-9

>  <URL> (2,575)
http://www.selleckchem.com/products/zotarolimus-abt-578.html

$$$$
PD 151746 .cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,580)
2580

>  <Formula> (2,580)
C23H34N3Na2O10P

>  <MolWeight> (2,580)
589.483461

>  <Cat> (2,580)
S7382

>  <Name> (2,580)
Phosphoramidon Disodium Salt

>  <Synonyms> (2,580)
N/A

>  <Target> (2,580)
Others

>  <Form> (2,580)
Disodium Salt

>  <CAS> (2,580)
164204-38-0

>  <URL> (2,580)
http://www.selleckchem.com/products/phosphoramidon-disodium-salt.html

$$$$
SF1670 (PTEN inhibitor).cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,581)
2581

>  <Formula> (2,581)
C19H17NO3

>  <MolWeight> (2,581)
307.34318

>  <Cat> (2,581)
S7310

>  <Name> (2,581)
SF1670 (PTEN inhibitor)

>  <Synonyms> (2,581)
N/A

>  <Target> (2,581)
PTEN

>  <Form> (2,581)
Free Base

>  <CAS> (2,581)
345630-40-2

>  <URL> (2,581)
http://www.selleckchem.com/products/sf1670.html

$$$$
IM-12.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,582)
2582

>  <Formula> (2,582)
C22H20FN3O2

>  <MolWeight> (2,582)
377.4115032

>  <Cat> (2,582)
S7566

>  <Name> (2,582)
IM-12

>  <Synonyms> (2,582)
N/A

>  <Target> (2,582)
GSK-3

>  <Form> (2,582)
Free Base

>  <CAS> (2,582)
1129669-05-1

>  <URL> (2,582)
http://www.selleckchem.com/products/im-12.html

$$$$
deltarasin.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,583)
2583

>  <Formula> (2,583)
C40H37N5O

>  <MolWeight> (2,583)
603.75468

>  <Cat> (2,583)
S7224

>  <Name> (2,583)
Deltarasin

>  <Synonyms> (2,583)
N/A

>  <Target> (2,583)
PDE

>  <Form> (2,583)
Free Base

>  <CAS> (2,583)
1440898-61-2

>  <URL> (2,583)
http://www.selleckchem.com/products/deltarasin.html

$$$$
 Optovin.cdx
csChFnd80/03291913072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268    3.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    3.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196    4.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928    5.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830    6.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    3.8341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994    2.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6979    2.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1922    3.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    4.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647    6.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4245    1.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4670    1.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8647    1.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7518    0.2468    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0560    0.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9748    2.1535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6205    2.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1114    3.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2344    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 11  7  1  0  0  0  0
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 19 15  1  0  0  0  0
 19 20  2  0  0  0  0
 17 21  2  0  0  0  0
M  END
>  <Mol_ID> (2,584)
2584

>  <Formula> (2,584)
C15H13N3OS2

>  <MolWeight> (2,584)
315.41322

>  <Cat> (2,584)
S8073

>  <Name> (2,584)
Optovin

>  <Synonyms> (2,584)
N/A

>  <Target> (2,584)
Calcium Channel

>  <Form> (2,584)
Free Base

>  <CAS> (2,584)
348575-88-2

>  <URL> (2,584)
http://www.selleckchem.com/products/optovin.html

$$$$
Amifostine .cdx
csChFnd80/03291913072D

 15 11  0  0  0  0  0  0  0  0999 V2000
    9.7763    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7477    1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1065    0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0779    1.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4367    1.3418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4082    2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7669    2.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7384    3.0207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.0972    2.6835    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.4344    4.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7599    1.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4559    2.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   11.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    1.9572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,585)
2585

>  <Formula> (2,585)
C5H21N2O6PS

>  <MolWeight> (2,585)
268.268801

>  <Cat> (2,585)
S4298

>  <Name> (2,585)
Amifostine

>  <Synonyms> (2,585)
N/A

>  <Target> (2,585)
Others

>  <Form> (2,585)
Trihydrate

>  <CAS> (2,585)
112901-68-5

>  <URL> (2,585)
http://www.selleckchem.com/products/amifostine.html

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/03291913072D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16  8  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 18 26  2  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,586)
2586

>  <Formula> (2,586)
C20H18FN5O2

>  <MolWeight> (2,586)
379.3876232

>  <Cat> (2,586)
S7097

>  <Name> (2,586)
HSP990 (NVP-HSP990)

>  <Synonyms> (2,586)
N/A

>  <Target> (2,586)
HSP (e.g. HSP90)

>  <Form> (2,586)
Free Base

>  <CAS> (2,586)
934343-74-5

>  <URL> (2,586)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

$$$$
Biapenem.cdx
csChFnd80/03291913072D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.1544    0.4326    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1544    1.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3088    1.1326    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4859    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088    1.1326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0922    3.8608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8011    2.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4088    2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8393    3.6240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8797    4.5608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5797    5.7732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7922    5.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1445    5.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699    3.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2174    7.1255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8651    7.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2073    8.1155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7379    1.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3052    0.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1073    1.7421    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7917    5.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 10 16  1  0  0  0  0
 10 14  1  0  0  0  0
 16 17  2  0  0  0  0
 13 18  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  1  0  0  0
 15 19  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 11 22  1  0  0  0  0
  9 12  1  0  0  0  0
  7  9  1  0  0  0  0
 14 25  1  1  0  0  0
M  END
>  <Mol_ID> (2,587)
2587

>  <Formula> (2,587)
C15H18N4O4S

>  <MolWeight> (2,587)
350.39282

>  <Cat> (2,587)
S1370

>  <Name> (2,587)
Biapenem

>  <Synonyms> (2,587)
L-627, LJC10627

>  <Target> (2,587)
Antifection

>  <Form> (2,587)
Free Base

>  <CAS> (2,587)
120410-24-4

>  <URL> (2,587)
http://www.selleckchem.com/products/Biapenem.html

$$$$
Caspofungin acetate.cdx
csChFnd80/03291913072D

 90 91  0  0  0  0  0  0  0  0999 V2000
    1.2082   14.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332   13.9271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8332   12.5271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666   13.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666   12.5271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0457   11.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3790   11.8271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5914   12.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5914   13.9271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3790   14.6271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039   11.8271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0163   12.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0163   13.9271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039   14.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2288   11.8271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4412   12.5271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4412   13.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2288   14.6271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6536   11.8271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8661   12.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8661   13.9271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6536   14.6271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1788   15.2788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039   16.0222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4412   15.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0743   14.6247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2957   13.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8661   15.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3541   16.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7541   16.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0743   11.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2288   10.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5914   11.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698   10.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9270    8.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1394    8.8667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1294    7.8767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8332    3.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0457    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6250    3.9059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    3.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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C56H96N10O19

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1213.41704

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S3073

>  <Name> (2,588)
Caspofungin Acetate

>  <Synonyms> (2,588)
N/A

>  <Target> (2,588)
Antifection

>  <Form> (2,588)
diacetate

>  <CAS> (2,588)
179463-17-3

>  <URL> (2,588)
http://www.selleckchem.com/products/caspofungin-acetate.html

$$$$
INVEGA (paliperidone).cdx
csChFnd80/03291913072D

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2589

>  <Formula> (2,589)
C23H27FN4O3

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426.4838832

>  <Cat> (2,589)
S1724

>  <Name> (2,589)
Paliperidone

>  <Synonyms> (2,589)
N/A

>  <Target> (2,589)
Dopamine Receptor

>  <Form> (2,589)
Free Base

>  <CAS> (2,589)
144598-75-4

>  <URL> (2,589)
http://www.selleckchem.com/products/Paliperidone(Invega).html

$$$$
Teicoplanin.cdx
csChFnd80/03291913072D

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A   35
R
A  185
?R:?
M  END
>  <Mol_ID> (2,590)
2590

>  <Formula> (2,590)
C135H190Cl2N9O37R2

>  <MolWeight> (2,590)
2601.8972

>  <Cat> (2,590)
S1399

>  <Name> (2,590)
Teicoplanin

>  <Synonyms> (2,590)
Teichomycin

>  <Target> (2,590)
Antifection

>  <Form> (2,590)
Free Base

>  <CAS> (2,590)
61036-62-2

>  <URL> (2,590)
http://www.selleckchem.com/products/Teicoplanin.html

$$$$
CAY10683 (Santacruzamate A).cdx
csChFnd80/03291913072D

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HDAC

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>  <CAS> (2,591)
1477949-42-0

>  <URL> (2,591)
http://www.selleckchem.com/products/santacruzamate-a-cay10683.html

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>  <CAS> (2,593)
1034616-18-6

>  <URL> (2,593)
http://www.selleckchem.com/products/nms-p937-nms1286937.html

$$$$
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Free Base

>  <CAS> (2,594)
1095253-39-6

>  <URL> (2,594)
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$$$$
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csChFnd80/03291913072D

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>  <Mol_ID> (2,595)
2595

>  <Formula> (2,595)
C42H40N2O8

>  <MolWeight> (2,595)
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>  <Cat> (2,595)
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>  <Name> (2,595)
Sabutoclax

>  <Synonyms> (2,595)
BI-97C1

>  <Target> (2,595)
Bcl-2

>  <Form> (2,595)
Free Base

>  <CAS> (2,595)
1228108-65-3

>  <URL> (2,595)
http://www.selleckchem.com/products/sabutoclax.html

$$$$
Lomitapide.cdx
csChFnd80/03291913072D

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>  <Formula> (2,596)
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>  <CAS> (2,596)
182431-12-5

>  <URL> (2,596)
http://www.selleckchem.com/products/lomitapide.html

$$$$
ESI-09.cdx
csChFnd80/03291913072D

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>  <Formula> (2,597)
C16H15ClN4O2

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>  <Target> (2,597)
cAMP

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Free Base

>  <CAS> (2,597)
263707-16-0

>  <URL> (2,597)
http://www.selleckchem.com/products/esi-09.html

$$$$
INCB024360.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,598)
2598

>  <Formula> (2,598)
C9H7ClFN5O2

>  <MolWeight> (2,598)
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>  <Cat> (2,598)
S7587

>  <Name> (2,598)
INCB024360 analogue

>  <Synonyms> (2,598)
N/A

>  <Target> (2,598)
IDO

>  <Form> (2,598)
Free Base

>  <CAS> (2,598)
914471-09-3

>  <URL> (2,598)
http://www.selleckchem.com/products/incb024360.html

$$$$
GNE-9605.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,599)
2599

>  <Formula> (2,599)
C17H20ClF4N7O

>  <MolWeight> (2,599)
449.8336128

>  <Cat> (2,599)
S7368

>  <Name> (2,599)
GNE-9605

>  <Synonyms> (2,599)
N/A

>  <Target> (2,599)
LRRK2

>  <Form> (2,599)
Free Base

>  <CAS> (2,599)
1536200-31-3

>  <URL> (2,599)
http://www.selleckchem.com/products/gne-9605.html

$$$$
filgotinib.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,600)
2600

>  <Formula> (2,600)
C21H23N5O3S

>  <MolWeight> (2,600)
425.50402

>  <Cat> (2,600)
S7605

>  <Name> (2,600)
Filgotinib£¨GLPG0643)

>  <Synonyms> (2,600)
N/A

>  <Target> (2,600)
JAK

>  <Form> (2,600)
Free Base

>  <CAS> (2,600)
1206161-97-8

>  <URL> (2,600)
http://www.selleckchem.com/products/filgotinib.html

$$$$
Z-DEVD-FMK.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,601)
2601

>  <Formula> (2,601)
C31H42FN3O12

>  <MolWeight> (2,601)
667.6764832

>  <Cat> (2,601)
S7312

>  <Name> (2,601)
Z-DEVD-FMK

>  <Synonyms> (2,601)
Caspase-3 Inhibitor

>  <Target> (2,601)
Caspase

>  <Form> (2,601)
Free Base

>  <CAS> (2,601)
210344-95-9

>  <URL> (2,601)
http://www.selleckchem.com/products/z-devd-fmk.html

$$$$
PFI-3.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,602)
2602

>  <Formula> (2,602)
C19H19N3O2

>  <MolWeight> (2,602)
321.37306

>  <Cat> (2,602)
S7315

>  <Name> (2,602)
PFI-3

>  <Synonyms> (2,602)
N/A

>  <Target> (2,602)
Epigenetic Reader Domain

>  <Form> (2,602)
Free Base

>  <URL> (2,602)
http://www.selleckchem.com/products/pfi-3.html

$$$$
Erythromycin cyclocarbonate.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,603)
2603

>  <Formula> (2,603)
C38H65NO14

>  <MolWeight> (2,603)
759.921

>  <Cat> (2,603)
S7550

>  <Name> (2,603)
Erythromycin Cyclocarbonate

>  <Synonyms> (2,603)
N/A

>  <Target> (2,603)
Antifection

>  <Form> (2,603)
Free Base

>  <CAS> (2,603)
55224-05-0

>  <URL> (2,603)
http://www.selleckchem.com/products/erythromycin-cyclocarbonate.html

$$$$
PF-04449913.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,604)
2604

>  <Formula> (2,604)
C21H22N6O

>  <MolWeight> (2,604)
374.43898

>  <Cat> (2,604)
S7160

>  <Name> (2,604)
Glasdegib (PF-04449913)

>  <Synonyms> (2,604)
N/A

>  <Target> (2,604)
Hedgehog/Smoothened

>  <Form> (2,604)
Free Base

>  <CAS> (2,604)
1095173-27-5

>  <URL> (2,604)
http://www.selleckchem.com/products/glasdegib-pf-04449913.html

$$$$
LCL161.cdx
csChFnd80/03291913072D

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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 26 29  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  1  1  0  0  0
M  END
>  <Mol_ID> (2,605)
2605

>  <Formula> (2,605)
C26H33FN4O3S

>  <MolWeight> (2,605)
500.6286232

>  <Cat> (2,605)
S7009

>  <Name> (2,605)
LCL161

>  <Synonyms> (2,605)
N/A

>  <Target> (2,605)
IAP

>  <Form> (2,605)
Free Base

>  <CAS> (2,605)
1005342-46-0

>  <URL> (2,605)
http://www.selleckchem.com/products/lcl161.html

$$$$
K-Ras(G12C) inhibitor 12.cdx
csChFnd80/03291913072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (2,606)
2606

>  <Formula> (2,606)
C15H17ClIN3O3

>  <MolWeight> (2,606)
449.67125

>  <Cat> (2,606)
S7331

>  <Name> (2,606)
K-Ras(G12C) inhibitor 12

>  <Synonyms> (2,606)
N/A

>  <Target> (2,606)
Rho

>  <Form> (2,606)
Free Base

>  <CAS> (2,606)
1469337-95-8

>  <URL> (2,606)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-12.html

$$$$
Tasquinimod .cdx
csChFnd80/03291913072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,607)
2607

>  <Formula> (2,607)
C20H17F3N2O4

>  <MolWeight> (2,607)
406.3551896

>  <Cat> (2,607)
S7617

>  <Name> (2,607)
Tasquinimod

>  <Synonyms> (2,607)
ABR-215050

>  <Target> (2,607)
HDAC

>  <Form> (2,607)
Free Base

>  <CAS> (2,607)
254964-60-8

>  <URL> (2,607)
http://www.selleckchem.com/products/tasquinimod.html

$$$$
AGK 2.cdx
csChFnd80/03291913072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.8229    2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563    3.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5828    1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3426    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8451    3.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6965    4.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5427    4.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9382    4.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6294    6.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9205    7.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    7.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8294    6.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6471    3.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0470    3.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7382    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0297    6.1029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4297    2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6699    3.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1903    4.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1150    5.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214    5.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921    6.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814    7.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293    4.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    4.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685    3.0479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8529    8.5627    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  3  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
  1 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,608)
2608

>  <Formula> (2,608)
C23H13Cl2N3O2

>  <MolWeight> (2,608)
434.27422

>  <Cat> (2,608)
S7577

>  <Name> (2,608)
AGK2

>  <Synonyms> (2,608)
N/A

>  <Target> (2,608)
Sirtuin

>  <Form> (2,608)
Free Base

>  <CAS> (2,608)
304896-28-4

>  <URL> (2,608)
http://www.selleckchem.com/products/agk2.html

$$$$
Anacardic Acid.cdx
csChFnd80/03291913072D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,609)
2609

>  <Formula> (2,609)
C22H36O3

>  <MolWeight> (2,609)
348.51944

>  <Cat> (2,609)
S7582

>  <Name> (2,609)
Anacardic Acid

>  <Synonyms> (2,609)
6-pentadecylsalicylic Acid

>  <Target> (2,609)
Histone Acetyltransferase

>  <Form> (2,609)
Free Base

>  <CAS> (2,609)
16611-84-0

>  <URL> (2,609)
http://www.selleckchem.com/products/anacardic-acid.html

$$$$
Abscisic acid.cdx
csChFnd80/03291913072D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (2,610)
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>  <Formula> (2,610)
C15H20O4

>  <MolWeight> (2,610)
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>  <Cat> (2,610)
S7594

>  <Name> (2,610)
Abscisic Acid (Dormin)

>  <Synonyms> (2,610)
Abscisin II

>  <Target> (2,610)
Others

>  <Form> (2,610)
Free Base

>  <CAS> (2,610)
21293-29-8

>  <URL> (2,610)
http://www.selleckchem.com/products/abscisic-acid-dormin.html

$$$$
GNF5837.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,611)
2611

>  <Formula> (2,611)
C28H21F4N5O2

>  <MolWeight> (2,611)
535.4922528

>  <Cat> (2,611)
S7519

>  <Name> (2,611)
GNF-5837

>  <Synonyms> (2,611)
N/A

>  <Target> (2,611)
Trk receptor

>  <Form> (2,611)
Free Base

>  <CAS> (2,611)
1033769-28-6

>  <URL> (2,611)
http://www.selleckchem.com/products/gnf-5837.html

$$$$
WS6 .cdx
csChFnd80/03291913072D

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2612

>  <Formula> (2,612)
C29H31F3N6O3

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568.5900496

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WS6

>  <Synonyms> (2,612)
N/A

>  <Target> (2,612)
I¦ÊB/IKK

>  <Form> (2,612)
Free Base

>  <CAS> (2,612)
1421227-53-3

>  <URL> (2,612)
http://www.selleckchem.com/products/ws6.html

$$$$
MG 101.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,613)
2613

>  <Formula> (2,613)
C20H37N3O4

>  <MolWeight> (2,613)
383.52548

>  <Cat> (2,613)
S7386

>  <Name> (2,613)
MG-101 (ALLN)

>  <Synonyms> (2,613)
Calpain inhibitor-1

>  <Target> (2,613)
Cysteine Protease

>  <Form> (2,613)
Oxalate

>  <CAS> (2,613)
110044-82-1

>  <URL> (2,613)
http://www.selleckchem.com/products/mg-101-alln.html

$$$$
Splitomicin.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,618)
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>  <Formula> (2,618)
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>  <MolWeight> (2,618)
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>  <Cat> (2,618)
S7294

>  <Name> (2,618)
PFI-2 HCl

>  <Synonyms> (2,618)
N/A

>  <Target> (2,618)
Histone Methyltransferase

>  <Form> (2,618)
Hydrochloride

>  <CAS> (2,618)
1627676-59-8

>  <URL> (2,618)
http://www.selleckchem.com/products/pfi-2.html

$$$$
MI-3.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,619)
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>  <Formula> (2,619)
C18H25N5S2

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>  <Cat> (2,619)
S7619

>  <Name> (2,619)
MI-3 (Menin-MLL Inhibitor)

>  <Synonyms> (2,619)
N/A

>  <Target> (2,619)
Histone Methyltransferase

>  <Form> (2,619)
Free Base

>  <CAS> (2,619)
1271738-59-0

>  <URL> (2,619)
http://www.selleckchem.com/products/mi-3-menin-mll-inhibitor.html

$$$$
LY2119620.cdx
csChFnd80/03291913072D

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2620

>  <Formula> (2,620)
C19H24ClN5O3S

>  <MolWeight> (2,620)
437.94356

>  <Cat> (2,620)
S7366

>  <Name> (2,620)
LY2119620

>  <Synonyms> (2,620)
N/A

>  <Target> (2,620)
AChR

>  <Form> (2,620)
Free Base

>  <CAS> (2,620)
886047-22-9

>  <URL> (2,620)
http://www.selleckchem.com/products/ly2119620.html

$$$$
Remodelin.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,621)
2621

>  <Formula> (2,621)
C15H15BrN4S

>  <MolWeight> (2,621)
363.2754

>  <Cat> (2,621)
S7641

>  <Name> (2,621)
Remodelin

>  <Synonyms> (2,621)
N/A

>  <Target> (2,621)
Histone Acetyltransferase

>  <Form> (2,621)
hydrochloride salt

>  <CAS> (2,621)
1622921-15-6

>  <URL> (2,621)
http://www.selleckchem.com/products/remodelin.html

$$$$
GSK650394.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,622)
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>  <Formula> (2,622)
C25H22N2O2

>  <MolWeight> (2,622)
382.45438

>  <Cat> (2,622)
S7209

>  <Name> (2,622)
GSK650394

>  <Synonyms> (2,622)
N/A

>  <Target> (2,622)
Others

>  <Form> (2,622)
Free Base

>  <CAS> (2,622)
890842-28-1

>  <URL> (2,622)
http://www.selleckchem.com/products/gsk650394.html

$$$$
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1457983-28-6

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$$$$
EW-7197.cdx
csChFnd80/03291913072D

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1352608-82-2

>  <URL> (2,624)
http://www.selleckchem.com/products/ew-7197.html

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4727-31-5

>  <URL> (2,625)
http://www.selleckchem.com/products/kartogenin.html

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A   16
R
A   42
R
A   84
*
A   85
*
M  END
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2626

>  <Formula> (2,626)
C33H47N3O39R4S6-8

>  <MolWeight> (2,626)
1302.11298

>  <Cat> (2,626)
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>  <Name> (2,626)
Heparin sodium

>  <Synonyms> (2,626)
N/A

>  <Target> (2,626)
Others

>  <Form> (2,626)
Sodium salt

>  <CAS> (2,626)
2608411

>  <URL> (2,626)
http://www.selleckchem.com/products/Heparin-sodium.html

$$$$
Nedaplatin.cdx
csChFnd80/03291913072D
CFW_RXN
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A    7
;H3N
A    8
;H3N
M  END
>  <Mol_ID> (2,627)
2627

>  <Formula> (2,627)
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>  <MolWeight> (2,627)
269.11348

>  <Cat> (2,627)
S1826

>  <Name> (2,627)
Nedaplatin

>  <Synonyms> (2,627)
N/A

>  <Target> (2,627)
DNA/RNA Synthesis

>  <Form> (2,627)
Free Base

>  <CAS> (2,627)
95734-82-0

>  <URL> (2,627)
http://www.selleckchem.com/products/nedaplatin-aqupla.html

$$$$
Clopidol.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,628)
2628

>  <Formula> (2,628)
C7H7Cl2NO

>  <MolWeight> (2,628)
192.04258

>  <Cat> (2,628)
S4142

>  <Name> (2,628)
Clopidol

>  <Synonyms> (2,628)
N/A

>  <Target> (2,628)
Antifection

>  <Form> (2,628)
Free Base

>  <CAS> (2,628)
2971-90-6

>  <URL> (2,628)
http://www.selleckchem.com/products/clopidol.html

$$$$
VS-5584 (SB2343).cdx
csChFnd80/03291913072D

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2629

>  <Formula> (2,629)
C17H22N8O

>  <MolWeight> (2,629)
354.40958

>  <Cat> (2,629)
S7016

>  <Name> (2,629)
VS-5584 (SB2343)

>  <Synonyms> (2,629)
N/A

>  <Target> (2,629)
PI3K

>  <Form> (2,629)
Free Base

>  <CAS> (2,629)
1246560-33-7

>  <URL> (2,629)
http://www.selleckchem.com/products/vs-5584-sb2343.html

$$$$
GF 109203X(G 6850).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,630)
2630

>  <Formula> (2,630)
C25H24N4O2

>  <MolWeight> (2,630)
412.48366

>  <Cat> (2,630)
S7208

>  <Name> (2,630)
Bisindolylmaleimide I (GF109203X)

>  <Synonyms> (2,630)
GO 6850

>  <Target> (2,630)
PKC

>  <Form> (2,630)
Free Base

>  <CAS> (2,630)
133052-90-1

>  <URL> (2,630)
http://www.selleckchem.com/products/gf109203x.html

$$$$
Ro5203280.cdx
csChFnd80/03291913072D

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Ro5203280

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PLK

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1062243-51-9

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http://www.selleckchem.com/products/ro3280.html

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PJ34.cdx
csChFnd80/03291913072D

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2632

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C17H18ClN3O2

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PJ34 hcl

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PARP

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Hydrochloride

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344458-15-7

>  <URL> (2,632)
http://www.selleckchem.com/products/pj34-hcl.html

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I¦ÊB/IKK

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Free Base

>  <CAS> (2,633)
196309-76-9

>  <URL> (2,633)
http://www.selleckchem.com/products/bay-11-7085.html

$$$$
JNK Inhibitor IX.cdx
csChFnd80/03291913072D

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2634

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C20H16N2OS

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>  <Cat> (2,634)
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JNK inhibitor IX

>  <Synonyms> (2,634)
TCS JNK 5a

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JNK

>  <Form> (2,634)
Free Base

>  <CAS> (2,634)
312917-14-9

>  <URL> (2,634)
http://www.selleckchem.com/products/jnk-inhibitor-ix.html

$$$$
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M  END
>  <Mol_ID> (2,635)
2635

>  <Formula> (2,635)
C30H30Cl2N4O4

>  <MolWeight> (2,635)
581.4896

>  <Cat> (2,635)
S8065

>  <Name> (2,635)
Nutlin-3b

>  <Synonyms> (2,635)
(+)-Nutlin-3

>  <Target> (2,635)
Mdm2

>  <Form> (2,635)
Free Base

>  <CAS> (2,635)
675576-97-3

>  <URL> (2,635)
http://www.selleckchem.com/products/nutlin-3b.html

$$$$
Blasticidin S hydrochloride.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,636)
2636

>  <Formula> (2,636)
C17H27ClN8O5

>  <MolWeight> (2,636)
458.89988

>  <Cat> (2,636)
S7419

>  <Name> (2,636)
Blasticidin S HCl

>  <Synonyms> (2,636)
Blasticidine S HCl

>  <Target> (2,636)
DNA/RNA Synthesis

>  <Form> (2,636)
hydrochloride salt

>  <CAS> (2,636)
589205

>  <URL> (2,636)
http://www.selleckchem.com/products/blasticidin-s-hcl.html

$$$$
WS3.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,637)
2637

>  <Formula> (2,637)
C28H30F3N7O3

>  <MolWeight> (2,637)
569.5781096

>  <Cat> (2,637)
S7441

>  <Name> (2,637)
WS3

>  <Synonyms> (2,637)
N/A

>  <Target> (2,637)
I¦ÊB/IKK

>  <Form> (2,637)
Free Base

>  <CAS> (2,637)
1421227-52-2

>  <URL> (2,637)
http://www.selleckchem.com/products/ws3.html

$$$$
Cerdulatinib (PRT-062070).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,638)
2638

>  <Formula> (2,638)
C20H28ClN7O3S

>  <MolWeight> (2,638)
481.99942

>  <Cat> (2,638)
S7634

>  <Name> (2,638)
Cerdulatinib (PRT062070, PRT2070)

>  <Synonyms> (2,638)
N/A

>  <Target> (2,638)
JAK

>  <Form> (2,638)
Hydrochloride

>  <CAS> (2,638)
1369761-01-2

>  <URL> (2,638)
http://www.selleckchem.com/products/cerdulatinib-prt062070-prt2070.html

$$$$
CID755673.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,639)
2639

>  <Formula> (2,639)
C12H11NO3

>  <MolWeight> (2,639)
217.22064

>  <Cat> (2,639)
S7188

>  <Name> (2,639)
CID755673

>  <Synonyms> (2,639)
N/A

>  <Target> (2,639)
Others

>  <Form> (2,639)
Free Base

>  <CAS> (2,639)
521937-07-5

>  <URL> (2,639)
http://www.selleckchem.com/products/cid755673.html

$$$$
Obeticholic acid.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,640)
2640

>  <Formula> (2,640)
C26H44O4

>  <MolWeight> (2,640)
420.62516

>  <Cat> (2,640)
S7660

>  <Name> (2,640)
Obeticholic Acid

>  <Synonyms> (2,640)
INT-747, 6-ECDCA

>  <Target> (2,640)
FXR

>  <Form> (2,640)
Free Base

>  <CAS> (2,640)
459789-99-2

$$$$
RG7388.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,641)
2641

>  <Formula> (2,641)
C31H29Cl2F2N3O4

>  <MolWeight> (2,641)
616.4824664

>  <Cat> (2,641)
S7205

>  <Name> (2,641)
Idasanutlin (RG-7388)

>  <Synonyms> (2,641)
N/A

>  <Target> (2,641)
Mdm2

>  <Form> (2,641)
Free Base

>  <CAS> (2,641)
1229705-06-9

>  <URL> (2,641)
http://www.selleckchem.com/products/idasanutlin-rg-7388.html

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,642)
2642

>  <Formula> (2,642)
C18H28ClN3O5S

>  <MolWeight> (2,642)
433.95002

>  <Cat> (2,642)
S4430

>  <Name> (2,642)
Hydroxychloroquine Sulfate

>  <Synonyms> (2,642)
N/A

>  <Target> (2,642)
Autophagy

>  <Form> (2,642)
Sulfate

>  <CAS> (2,642)
747-36-4

>  <URL> (2,642)
http://www.selleckchem.com/products/hydroxychloroquine-sulfate.html

$$$$
SB225002.cdx
csChFnd80/03291913072D

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182498-32-4

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Histone Methyltransferase

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Free Base

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1271738-62-5

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http://www.selleckchem.com/products/mi-2-menin-mll-inhibitor.html

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936623-90-4

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ALK

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1454846-35-5

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M  END
>  <Mol_ID> (2,647)
2647

>  <Formula> (2,647)
C26H35N7O5

>  <MolWeight> (2,647)
525.6

>  <Cat> (2,647)
S7637

>  <Name> (2,647)
DTP3

>  <Synonyms> (2,647)
N/A

>  <Target> (2,647)
JNK

>  <Form> (2,647)
Free Base

>  <CAS> (2,647)
no

>  <URL> (2,647)
http://www.selleckchem.com/products/dtp3.html

$$$$
Ledipasvir (GS5885) .cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,648)
2648

>  <Formula> (2,648)
C49H54F2N8O6

>  <MolWeight> (2,648)
888.9998664

>  <Cat> (2,648)
S7579

>  <Name> (2,648)
Ledipasvir (GS5885)

>  <Synonyms> (2,648)
N/A

>  <Target> (2,648)
HCV Protease

>  <Form> (2,648)
Free Base

>  <CAS> (2,648)
1256388-51-8

>  <URL> (2,648)
http://www.selleckchem.com/products/ledipasvir-gs5885.html

$$$$
KPT-335.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,649)
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>  <Formula> (2,649)
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Verdinexor (KPT-335)

>  <Synonyms> (2,649)
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>  <Mol_ID> (2,653)
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Isepamicin Sulphate

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Isepamicine (Isepamycin, sch21420) Sulphate

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Antifection

>  <Form> (2,653)
Sulphate

>  <CAS> (2,653)
67814-76-0

>  <URL> (2,653)
http://www.selleckchem.com/products/isepamicin-sulphate.html

$$$$
EI1.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,654)
2654

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390.47814

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S7611

>  <Name> (2,654)
EI1

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N/A

>  <Target> (2,654)
Histone Methyltransferase

>  <Form> (2,654)
Free Base

>  <CAS> (2,654)
1418308-27-6

>  <URL> (2,654)
http://www.selleckchem.com/products/ei1.html

$$$$
ML141.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,655)
2655

>  <Formula> (2,655)
C22H21N3O3S

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407.48544

>  <Cat> (2,655)
S7686

>  <Name> (2,655)
ML141

>  <Synonyms> (2,655)
CID-2950007

>  <Target> (2,655)
Rho

>  <Form> (2,655)
Free Base

>  <CAS> (2,655)
71203-35-5

>  <URL> (2,655)
http://www.selleckchem.com/products/ml141.html

$$$$
BRD4770.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,656)
2656

>  <Formula> (2,656)
C25H23N3O3

>  <MolWeight> (2,656)
413.46842

>  <Cat> (2,656)
S7591

>  <Name> (2,656)
BRD4770

>  <Synonyms> (2,656)
N/A

>  <Target> (2,656)
Histone Methyltransferase

>  <Form> (2,656)
Free Base

>  <CAS> (2,656)
1374601-40-7

>  <URL> (2,656)
http://www.selleckchem.com/products/brd4770.html

$$$$
PX-478 2HCl.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,657)
2657

>  <Formula> (2,657)
C13H20Cl4N2O3

>  <MolWeight> (2,657)
394.1215

>  <Cat> (2,657)
S7612

>  <Name> (2,657)
PX-478 2HCl

>  <Synonyms> (2,657)
N/A

>  <Target> (2,657)
HIF

>  <Form> (2,657)
Dihydrochlorid

>  <CAS> (2,657)
685898-44-6

>  <URL> (2,657)
http://www.selleckchem.com/products/px-478-2hcl.html

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,658)
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>  <Cat> (2,658)
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Picropodophyllin (PPP)

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AXL1717

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IGF-1R

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Free Base

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477-47-4

>  <URL> (2,658)
http://www.selleckchem.com/products/picropodophyllin-ppp.html

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YK-4-279.cdx
csChFnd80/03291913072D

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>  <Cat> (2,659)
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YK-4-279

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N/A

>  <Target> (2,659)
DNA/RNA Synthesis

>  <Form> (2,659)
Free Base

>  <CAS> (2,659)
1037184-44-3

>  <URL> (2,659)
http://www.selleckchem.com/products/yk-4-279.html

$$$$
Reversine.cdx
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>  <Mol_ID> (2,660)
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>  <Formula> (2,660)
C21H27N7O

>  <MolWeight> (2,660)
393.48538

>  <Cat> (2,660)
S7588

>  <Name> (2,660)
Reversine

>  <Synonyms> (2,660)
N/A

>  <Target> (2,660)
Adenosine Receptor

>  <Form> (2,660)
Free Base

>  <CAS> (2,660)
656820-32-5

>  <URL> (2,660)
http://www.selleckchem.com/products/reversine.html

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CAY10603.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,661)
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>  <Cat> (2,661)
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>  <Synonyms> (2,661)
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>  <Target> (2,661)
HDAC

>  <Form> (2,661)
Free Base

>  <CAS> (2,661)
1045792-66-2

>  <URL> (2,661)
http://www.selleckchem.com/products/cay10603.html

$$$$
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csChFnd80/03291913072D

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DNA/RNA Synthesis

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Free Base

>  <CAS> (2,667)
896705-16-1

>  <URL> (2,667)
http://www.selleckchem.com/products/bmh-21.html

$$$$
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>  <Formula> (2,668)
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>  <Name> (2,668)
PND-1186 (VS-4718)

>  <Synonyms> (2,668)
SR-2156

>  <Target> (2,668)
FAK

>  <Form> (2,668)
Free Base

>  <CAS> (2,668)
1061353-68-1

>  <URL> (2,668)
http://www.selleckchem.com/products/pnd-1186-vs-4718.html

$$$$
Defactinib.cdx
csChFnd80/03291913072D

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>  <Formula> (2,669)
C20H21F3N8O3S

>  <MolWeight> (2,669)
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>  <Cat> (2,669)
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>  <Name> (2,669)
Defactinib (VS-6063, PF-04554878)

>  <Synonyms> (2,669)
VS-6063, PF-04554878

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FAK

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Free Base

>  <CAS> (2,669)
1073154-85-4

>  <URL> (2,669)
http://www.selleckchem.com/products/defactinib.html

$$$$
TAI-1.cdx
csChFnd80/03291913072D

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TAI-1

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N/A

>  <Target> (2,670)
Microtubule Associated

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Free Base

>  <CAS> (2,670)
1334921-03-7

>  <URL> (2,670)
http://www.selleckchem.com/products/tai-1.html

$$$$
MS436.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,683)
2683

>  <Formula> (2,683)
C22H30ClN3O3S2

>  <MolWeight> (2,683)
484.0749

>  <Cat> (2,683)
S7465

>  <Name> (2,683)
FTI 277 HCl

>  <Synonyms> (2,683)
N/A

>  <Target> (2,683)
Transferase

>  <Form> (2,683)
hydrochloride salt

>  <CAS> (2,683)
180977-34-8

>  <URL> (2,683)
http://www.selleckchem.com/products/fti-277-hcl.html

$$$$
GKT137831.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,684)
2684

>  <Formula> (2,684)
C21H19ClN4O2

>  <MolWeight> (2,684)
394.85416

>  <Cat> (2,684)
S7171

>  <Name> (2,684)
GKT137831

>  <Synonyms> (2,684)
N/A

>  <Target> (2,684)
NADPH oxidase

>  <Form> (2,684)
Free Base

>  <CAS> (2,684)
1218942-37-0

>  <URL> (2,684)
http://www.selleckchem.com/products/gkt137831.html

$$$$
SBE 13 hydrochloride.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,685)
2685

>  <Formula> (2,685)
C24H28Cl2N2O4

>  <MolWeight> (2,685)
479.39612

>  <Cat> (2,685)
S7720

>  <Name> (2,685)
SBE 13 HCl

>  <Synonyms> (2,685)
N/A

>  <Target> (2,685)
PLK

>  <Form> (2,685)
Hydrochloride

>  <CAS> (2,685)
1052532-15-6

>  <URL> (2,685)
http://www.selleckchem.com/products/sbe-13-hcl.html

$$$$
Bikinin.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,686)
2686

>  <Formula> (2,686)
C9H9BrN2O3

>  <MolWeight> (2,686)
273.08336

>  <Cat> (2,686)
S7722

>  <Name> (2,686)
Bikinin

>  <Synonyms> (2,686)
N/A

>  <Target> (2,686)
GSK-3

>  <Form> (2,686)
Free Base

>  <CAS> (2,686)
188011-69-0

>  <URL> (2,686)
http://www.selleckchem.com/products/bikinin.html

$$$$
Salirasib.cdx
csChFnd80/03291913072D

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M  CFW  17 B_NG_STER 1
M  END
>  <Mol_ID> (2,687)
2687

>  <Formula> (2,687)
C22H30O2S

>  <MolWeight> (2,687)
358.5374

>  <Cat> (2,687)
S7684

>  <Name> (2,687)
Salirasib

>  <Synonyms> (2,687)
N/A

>  <Target> (2,687)
Rho

>  <Form> (2,687)
Free Base

>  <CAS> (2,687)
162520-00-5

>  <URL> (2,687)
http://www.selleckchem.com/products/salirasib.html

$$$$
SD208.cdx
csChFnd80/03291913072D

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244240-24-2

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1265229-25-1

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Histone Methyltransferase

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1620401-82-2

>  <URL> (2,702)
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AhR

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301326-22-7

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1431368-48-7

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Histone Methyltransferase

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1346574-57-9

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EPZ015666

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Histone Methyltransferase

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Free Base

>  <CAS> (2,709)
1616391-65-1

>  <URL> (2,709)
http://www.selleckchem.com/products/epz015666.html

$$$$
ANA-12.cdx
csChFnd80/03291913072D

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ANA-12

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N/A

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Trk receptor

>  <Form> (2,710)
Free Base

>  <CAS> (2,710)
219766-25-3

>  <URL> (2,710)
http://www.selleckchem.com/products/ana-12.html

$$$$
LM-3572.cdx
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>  <Mol_ID> (2,711)
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>  <Formula> (2,711)
C22H27FN4O2

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>  <Name> (2,711)
Sunitinib

>  <Synonyms> (2,711)
SU11248

>  <Target> (2,711)
PDGFR

>  <Form> (2,711)
Free Base

>  <CAS> (2,711)
557795-19-4

>  <URL> (2,711)
http://www.selleckchem.com/products/sunitinib.html

$$$$
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>  <Synonyms> (2,712)
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>  <Target> (2,712)
P-gp

>  <Form> (2,712)
Free Base

>  <CAS> (2,712)
143664-11-3

>  <URL> (2,712)
http://www.selleckchem.com/products/elacridar-gf120918.html

$$$$
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M  END
>  <Mol_ID> (2,713)
2713

>  <Formula> (2,713)
C22H23N3O4

>  <MolWeight> (2,713)
393.43572

>  <Cat> (2,713)
S7786

>  <Name> (2,713)
Erlotinib

>  <Synonyms> (2,713)
CP358774, NSC 718781

>  <Target> (2,713)
EGFR

>  <Form> (2,713)
Free Base

>  <CAS> (2,713)
183321-74-6

>  <URL> (2,713)
http://www.selleckchem.com/products/erlotinib.html

$$$$
LB-100.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,714)
2714

>  <Formula> (2,714)
C13H20N2O4

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268.3089

>  <Cat> (2,714)
S7537

>  <Name> (2,714)
LB-100

>  <Synonyms> (2,714)
N/A

>  <Target> (2,714)
phosphatase

>  <Form> (2,714)
Free Base

>  <CAS> (2,714)
1026680-07-8

>  <URL> (2,714)
http://www.selleckchem.com/products/lb-100.html

$$$$
CL-387785.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,715)
2715

>  <Formula> (2,715)
C18H13BrN4O

>  <MolWeight> (2,715)
381.22602

>  <Cat> (2,715)
S7557

>  <Name> (2,715)
CL-387785 (EKI-785)

>  <Synonyms> (2,715)
N/A

>  <Target> (2,715)
EGFR

>  <Form> (2,715)
Free Base

>  <CAS> (2,715)
194423-06-8

>  <URL> (2,715)
http://www.selleckchem.com/products/cl-387785-eki-785.html

$$$$
PD-0332991 hydrochloride.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,716)
2716

>  <Formula> (2,716)
C24H30ClN7O2

>  <MolWeight> (2,716)
483.9937

>  <Cat> (2,716)
S1116

>  <Name> (2,716)
PD 0332991 (Palbociclib) HCl

>  <Synonyms> (2,716)
N/A

>  <Target> (2,716)
CDK

>  <Form> (2,716)
Hydrochloride

>  <CAS> (2,716)
827022-32-2, 571190-30-2 (free base)

>  <URL> (2,716)
http://www.selleckchem.com/products/PD-0332991.html

$$$$
S-crizotinib.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,717)
2717

>  <Formula> (2,717)
C21H22Cl2FN5O

>  <MolWeight> (2,717)
450.3366832

>  <Cat> (2,717)
S7505

>  <Name> (2,717)
(S)-crizotinib

>  <Synonyms> (2,717)
N/A

>  <Target> (2,717)
MTH1

>  <Form> (2,717)
Free Base

>  <CAS> (2,717)
1374356-45-2

>  <URL> (2,717)
http://www.selleckchem.com/products/s-crizotinib.html

$$$$
SAR405838 (MI-773).cdx
csChFnd80/03291913072D

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117048-59-6

>  <URL> (2,722)
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1093403-33-8

>  <URL> (2,723)
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CDK

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872573-93-8

>  <URL> (2,724)
http://www.selleckchem.com/products/ro-3306.html

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BRD7552.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,733)
2733

>  <Formula> (2,733)
C33H33N3O15

>  <MolWeight> (2,733)
711.62622

>  <Cat> (2,733)
S7363

>  <Name> (2,733)
BRD7552

>  <Synonyms> (2,733)
N/A

>  <Target> (2,733)
Others

>  <Form> (2,733)
Free Base

>  <CAS> (2,733)
1137359-47-7

>  <URL> (2,733)
http://www.selleckchem.com/products/brd7552.html

$$$$
Purvalanol A.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,734)
2734

>  <Formula> (2,734)
C19H25ClN6O

>  <MolWeight> (2,734)
388.8944

>  <Cat> (2,734)
S7793

>  <Name> (2,734)
Purvalanol A

>  <Synonyms> (2,734)
N/A

>  <Target> (2,734)
CDK

>  <Form> (2,734)
Free Base

>  <CAS> (2,734)
212844-53-6

>  <URL> (2,734)
http://www.selleckchem.com/products/purvalanol-a.html

$$$$
AZD2932.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,735)
2735

>  <Formula> (2,735)
C24H25N5O4

>  <MolWeight> (2,735)
447.4864

>  <Cat> (2,735)
S7003

>  <Name> (2,735)
AZD2932

>  <Synonyms> (2,735)
N/A

>  <Target> (2,735)
PDGFR

>  <Form> (2,735)
Free Base

>  <CAS> (2,735)
883986-34-3

>  <URL> (2,735)
http://www.selleckchem.com/products/azd2932.html

$$$$
NU1025.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,736)
2736

>  <Formula> (2,736)
C9H8N2O2

>  <MolWeight> (2,736)
176.17202

>  <Cat> (2,736)
S7730

>  <Name> (2,736)
NU1025

>  <Synonyms> (2,736)
NSC 696807

>  <Target> (2,736)
PARP

>  <Form> (2,736)
Free Base

>  <CAS> (2,736)
90417-38-2

>  <URL> (2,736)
http://www.selleckchem.com/products/nu1025.html

$$$$
Marimastat (BB-25.cdx
csChFnd80/03291913072D

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N/A

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MMP

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154039-60-8

>  <URL> (2,737)
http://www.selleckchem.com/products/marimastat.html

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Anisomycin.cdx
csChFnd80/03291913072D

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Anisomycin

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Flagecidin 

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JNK

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Free Base

>  <CAS> (2,738)
22862-76-6

>  <URL> (2,738)
http://www.selleckchem.com/products/anisomycin.html

$$$$
MHY1485.cdx
csChFnd80/03291913072D

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N/A

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mTOR

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Free Base

>  <CAS> (2,739)
326914-06-1

>  <URL> (2,739)
http://www.selleckchem.com/products/mhy1485.html

$$$$
ERK5-IN-1.cdx
csChFnd80/03291913072D

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ERK

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1435488-37-1

>  <URL> (2,740)
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SU6656.cdx
csChFnd80/03291913072D

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SU6656

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N/A

>  <Target> (2,741)
Src

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Free Base

>  <CAS> (2,741)
330161-87-0

>  <URL> (2,741)
http://www.selleckchem.com/products/su6656.html

$$$$
A-438079 HCl.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,742)
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C13H10Cl3N5

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S7705

>  <Name> (2,742)
A-438079 HCl

>  <Synonyms> (2,742)
N/A

>  <Target> (2,742)
P2 Receptor

>  <Form> (2,742)
Hydrochloride

>  <CAS> (2,742)
899431-18-6

>  <URL> (2,742)
http://www.selleckchem.com/products/a-438079-hcl.html

$$$$
KNK437.cdx
csChFnd80/03291913072D

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S7750

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KNK437

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N/A

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HSP (e.g. HSP90)

>  <Form> (2,743)
Free Base

>  <CAS> (2,743)
218924-25-5

>  <URL> (2,743)
http://www.selleckchem.com/products/knk437.html

$$$$
cyclo(RGDfK).cdx
csChFnd80/03291913072D

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Integrin

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Free Base

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161552-03-0

>  <URL> (2,744)
http://www.selleckchem.com/products/cyclo-rgdfk.html

$$$$
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N/A

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PI3K

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Free Base

>  <CAS> (2,746)
934526-89-3

>  <URL> (2,746)
http://www.selleckchem.com/products/pilaralisib-xl147.html

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s4030.cdx
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M  END
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Gentamicin Sulfate

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NSC-82261, SCH9724

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Antifection

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Sulfate

>  <CAS> (2,747)
1405-41-0

>  <URL> (2,747)
http://www.selleckchem.com/products/gentamicin-sulfate.html

$$$$
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csChFnd80/03291913072D

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>  <Cat> (2,748)
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>  <Name> (2,748)
AT7519 HCl

>  <Synonyms> (2,748)
N/A

>  <Target> (2,748)
CDK

>  <Form> (2,748)
Hydrochloride

>  <CAS> (2,748)
902135-91-5

>  <URL> (2,748)
http://www.selleckchem.com/products/at7519-hcl.html

$$$$
VER155008.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,749)
2749

>  <Formula> (2,749)
C25H23Cl2N7O4

>  <MolWeight> (2,749)
556.40062

>  <Cat> (2,749)
S7751

>  <Name> (2,749)
VER155008

>  <Synonyms> (2,749)
C07

>  <Target> (2,749)
HSP (e.g. HSP90)

>  <Form> (2,749)
Free Base

>  <CAS> (2,749)
1134156-31-2

>  <URL> (2,749)
http://www.selleckchem.com/products/ver155008.html

$$$$
ARRY-614.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,750)
2750

>  <Formula> (2,750)
C31H33FN6O3

>  <MolWeight> (2,750)
556.6305232

>  <Cat> (2,750)
S7799

>  <Name> (2,750)
Pexmetinib (ARRY-614)

>  <Synonyms> (2,750)
N/A

>  <Target> (2,750)
p38 MAPK

>  <Form> (2,750)
Free Base

>  <CAS> (2,750)
945614-12-0

>  <URL> (2,750)
http://www.selleckchem.com/products/pexmetinib-arry-614.html

$$$$
Pyridostatin.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,751)
2751

>  <Formula> (2,751)
C33H33F3N8O7

>  <MolWeight> (2,751)
710.6597296

>  <Cat> (2,751)
S7444

>  <Name> (2,751)
Pyridostatin Trifluoroacetate Salt

>  <Synonyms> (2,751)
N/A

>  <Target> (2,751)
DNA/RNA Synthesis

>  <Form> (2,751)
trifluoroacetat

>  <CAS> (2,751)
1085412-37-8

>  <URL> (2,751)
http://www.selleckchem.com/products/pyridostatin-trifluoroacetate-salt.html

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LY3009120.cdx
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   14.1220    3.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,756)
2756

>  <Formula> (2,756)
C20H15ClF3N5

>  <MolWeight> (2,756)
417.8148096

>  <Cat> (2,756)
S7818

>  <Name> (2,756)
Pexidartinib (PLX3397)

>  <Synonyms> (2,756)
N/A

>  <Target> (2,756)
CSF-1R

>  <Form> (2,756)
Free Base

>  <CAS> (2,756)
1029044-16-3

>  <URL> (2,756)
http://www.selleckchem.com/products/pexidartinib-plx3397.html

$$$$
GDC-0973(XL518,RG7420.cdx
csChFnd80/03291913072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    5.9146    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 10  1  0  0  0  0
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 25 26  1  0  0  0  0
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M  END
>  <Mol_ID> (2,757)
2757

>  <Formula> (2,757)
C21H21F3IN3O2

>  <MolWeight> (2,757)
531.3100196

>  <Cat> (2,757)
S8041

>  <Name> (2,757)
Cobimetinib (GDC-0973, RG7420)

>  <Synonyms> (2,757)
XL518

>  <Target> (2,757)
MEK

>  <Form> (2,757)
Free Base

>  <CAS> (2,757)
934660-93-2

>  <URL> (2,757)
http://www.selleckchem.com/products/cobimetinib-gdc-0973-rg7420.html

$$$$
BVD-523.cdx
csChFnd80/03291913072D

 29 31  0  0  0  0  0  0  0  0999 V2000
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 11  7  1  0  0  0  0
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M  END
>  <Mol_ID> (2,758)
2758

>  <Formula> (2,758)
C21H22Cl2N4O2

>  <MolWeight> (2,758)
433.33098

>  <Cat> (2,758)
S7854

>  <Name> (2,758)
Ulixertinib (BVD-523, VRT752271)

>  <Synonyms> (2,758)
N/A

>  <Target> (2,758)
ERK

>  <Form> (2,758)
Free Base

>  <CAS> (2,758)
869886-67-9

>  <URL> (2,758)
http://www.selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

$$$$
Tenofovir alafenamide.cdx
csChFnd80/03291913072D

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 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,759)
2759

>  <Formula> (2,759)
C21H29N6O5P

>  <MolWeight> (2,759)
476.465921

>  <Cat> (2,759)
S7856

>  <Name> (2,759)
Tenofovir Alafenamide (GS-7340)

>  <Synonyms> (2,759)
N/A

>  <Target> (2,759)
Reverse Transcriptase

>  <Form> (2,759)
Free Base

>  <CAS> (2,759)
379270-37-8

>  <URL> (2,759)
http://www.selleckchem.com/products/tenofovir-alafenamide-gs-7340.html

$$$$
BPTES.cdx
csChFnd80/03291913072D

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   17.9764    2.8863    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.2964    2.7722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5182    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7124    2.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9342    2.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5457    0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9617    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1877    0.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3861    0.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3586    2.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1326    2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  5  7  1  0  0  0  0
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  9 11  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 21  1  0  0  0  0
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 27 30  2  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,760)
2760

>  <Formula> (2,760)
C24H24N6O2S3

>  <MolWeight> (2,760)
524.68136

>  <Cat> (2,760)
S7753

>  <Name> (2,760)
BPTES

>  <Synonyms> (2,760)
N/A

>  <Target> (2,760)
Glutaminase

>  <Form> (2,760)
Free Base

>  <CAS> (2,760)
314045-39-1

>  <URL> (2,760)
http://www.selleckchem.com/products/bptes.html

$$$$
Dorsomorphin.cdx
csChFnd80/03291913072D

 30 34  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1626    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
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 15 10  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,761)
2761

>  <Formula> (2,761)
C24H25N5O

>  <MolWeight> (2,761)
399.4882

>  <Cat> (2,761)
S7840

>  <Name> (2,761)
Dorsomorphin (Compound C)

>  <Synonyms> (2,761)
Compound C, BML-275

>  <Target> (2,761)
AMPK

>  <Form> (2,761)
Free Base

>  <CAS> (2,761)
866405-64-3

>  <URL> (2,761)
http://www.selleckchem.com/products/dorsomorphin.html

$$$$
Licochalcone A.cdx
csChFnd80/03291913072D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 12 17  1  0  0  0  0
  7 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 24  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,762)
2762

>  <Formula> (2,762)
C21H22O4

>  <MolWeight> (2,762)
338.39698

>  <Cat> (2,762)
S7828

>  <Name> (2,762)
Licochalcone A

>  <Synonyms> (2,762)
N/A

>  <Target> (2,762)
Estrogen/progestogen Receptor

>  <Form> (2,762)
Free Base

>  <CAS> (2,762)
58749-22-7

>  <URL> (2,762)
http://www.selleckchem.com/products/licochalcone-a.html

$$$$
E3330.cdx
csChFnd80/03291913072D

 27 27  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  2  0  0  0  0
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M  END
>  <Mol_ID> (2,763)
2763

>  <Formula> (2,763)
C21H30O6

>  <MolWeight> (2,763)
378.4593

>  <Cat> (2,763)
S7445

>  <Name> (2,763)
E3330

>  <Synonyms> (2,763)
N/A

>  <Target> (2,763)
DNA/RNA Synthesis

>  <Form> (2,763)
Free Base

>  <CAS> (2,763)
136164-66-4

>  <URL> (2,763)
http://www.selleckchem.com/products/e3330.html

$$$$
Endoxifen HCl.cdx
csChFnd80/03291913072D

 29 30  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,764)
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>  <Formula> (2,764)
C25H28ClNO2

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>  <Name> (2,764)
Endoxifen HCl

>  <Synonyms> (2,764)
N/A

>  <Target> (2,764)
Estrogen/progestogen Receptor

>  <Form> (2,764)
Hydrochloride

>  <CAS> (2,764)
1032008-74-4

>  <URL> (2,764)
http://www.selleckchem.com/products/endoxifen-hcl.html

$$$$
CPI-169.cdx
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>  <Cat> (2,765)
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>  <Name> (2,765)
CPI-169

>  <Synonyms> (2,765)
N/A

>  <Target> (2,765)
Histone Methyltransferase

>  <Form> (2,765)
Free Base

>  <CAS> (2,765)
1450655-76-1

>  <URL> (2,765)
http://www.selleckchem.com/products/cpi-169.html

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C17H17ClN2O5

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364.78028

>  <Cat> (2,766)
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>  <Name> (2,766)
SC79

>  <Synonyms> (2,766)
N/A

>  <Target> (2,766)
Akt

>  <Form> (2,766)
Free Base

>  <CAS> (2,766)
305834-79-1

>  <URL> (2,766)
http://www.selleckchem.com/products/sc79.html

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BI-847325.cdx
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>  <Mol_ID> (2,767)
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>  <Cat> (2,767)
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>  <Synonyms> (2,767)
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MEK

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>  <CAS> (2,767)
1207293-36-4

>  <URL> (2,767)
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M  END
>  <Mol_ID> (2,772)
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>  <Formula> (2,772)
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Cyclo(RGDyK)

>  <Synonyms> (2,772)
N/A

>  <Target> (2,772)
Integrin

>  <Form> (2,772)
ditrifluoroacetic acid

>  <CAS> (2,772)
250612-42-1

>  <URL> (2,772)
http://www.selleckchem.com/products/cyclo-rgdyk.html

$$$$
NPS-1034.cdx
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M  END
>  <Mol_ID> (2,773)
2773

>  <Formula> (2,773)
C31H23F2N5O3

>  <MolWeight> (2,773)
551.5428264

>  <Cat> (2,773)
S7669

>  <Name> (2,773)
NPS-1034

>  <Synonyms> (2,773)
N/A

>  <Target> (2,773)
c-Met

>  <Form> (2,773)
Free Base

>  <CAS> (2,773)
1221713-92-3

>  <URL> (2,773)
http://www.selleckchem.com/products/nps-1034.html

$$$$
KN-93 H3PO4.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,774)
2774

>  <Formula> (2,774)
C26H32ClN2O8PS

>  <MolWeight> (2,774)
599.032641

>  <Cat> (2,774)
S7423

>  <Name> (2,774)
KN-93 Phosphate

>  <Synonyms> (2,774)
N/A

>  <Target> (2,774)
CaMK

>  <Form> (2,774)
Free Base

>  <CAS> (2,774)
1188890-41-6

>  <URL> (2,774)
http://www.selleckchem.com/products/kn-93-phosphate.html

$$$$
S2597-Oseltamivir phosphate.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,775)
2775

>  <Formula> (2,775)
C16H31N2O8P

>  <MolWeight> (2,775)
410.399701

>  <Cat> (2,775)
S2597

>  <Name> (2,775)
Oseltamivir Phosphate

>  <Synonyms> (2,775)
N/A

>  <Target> (2,775)
Antifection

>  <Form> (2,775)
Phosphate salt

>  <CAS> (2,775)
204255-11-8

>  <URL> (2,775)
http://www.selleckchem.com/products/oseltamivir-phosphate-Tamiflu.html

$$$$
Dyngo-4a.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,776)
2776

>  <Formula> (2,776)
C18H14N2O5

>  <MolWeight> (2,776)
338.31416

>  <Cat> (2,776)
S7163

>  <Name> (2,776)
Dyngo-4a

>  <Synonyms> (2,776)
N/A

>  <Target> (2,776)
Dynamin

>  <Form> (2,776)
Free Base

>  <CAS> (2,776)
1256493-34-1

>  <URL> (2,776)
http://www.selleckchem.com/products/dyngo-4a.html

$$$$
AMI-1.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,777)
2777

>  <Formula> (2,777)
C21H14N2Na2O9S2

>  <MolWeight> (2,777)
548.4534

>  <Cat> (2,777)
S7884

>  <Name> (2,777)
AMI-1

>  <Synonyms> (2,777)
N/A

>  <Target> (2,777)
Histone Methyltransferase

>  <Form> (2,777)
disodium salt

>  <CAS> (2,777)
20324-87-2

>  <URL> (2,777)
http://www.selleckchem.com/products/ami-1.html

$$$$
GDC0623.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,778)
2778

>  <Formula> (2,778)
C16H14FIN4O3

>  <MolWeight> (2,778)
456.2102332

>  <Cat> (2,778)
S7553

>  <Name> (2,778)
GDC-0623

>  <Synonyms> (2,778)
G-868

>  <Target> (2,778)
MEK

>  <Form> (2,778)
Free Base

>  <CAS> (2,778)
1168091-68-6

>  <URL> (2,778)
http://www.selleckchem.com/products/gdc-0623.html

$$$$
G007-LK.cdx
csChFnd80/03291913072D

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AZD8186

>  <Synonyms> (2,782)
N/A

>  <Target> (2,782)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (2,782)
Free Base

>  <CAS> (2,782)
1627494-13-6

>  <URL> (2,782)
http://www.selleckchem.com/products/azd8186.html

$$$$
Dibutyryl-cAMP.cdx
csChFnd80/03291913072D

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M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (2,783)
2783

>  <Formula> (2,783)
C18H23N5NaO8P

>  <MolWeight> (2,783)
491.367451

>  <Cat> (2,783)
S7858

>  <Name> (2,783)
Dibutyryl-cAMP (Bucladesine)

>  <Synonyms> (2,783)
dbcAMP

>  <Target> (2,783)
PKA

>  <Form> (2,783)
sodium salt

>  <CAS> (2,783)
16980-89-5

>  <URL> (2,783)
http://www.selleckchem.com/products/dibutyryl-camp-bucladesine.html

$$$$
UM171.cdx
csChFnd80/03291913072D

 34 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,784)
2784

>  <Formula> (2,784)
C25H27N9

>  <MolWeight> (2,784)
453.54218

>  <Cat> (2,784)
S7608

>  <Name> (2,784)
UM171

>  <Synonyms> (2,784)
N/A

>  <Target> (2,784)
Others

>  <Form> (2,784)
Free Base

>  <CAS> (2,784)
1448724-09-1

>  <URL> (2,784)
http://www.selleckchem.com/products/um171.html

$$$$
Pyrilamine Maleate.cdx
csChFnd80/03291913072D

 29 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,785)
2785

>  <Formula> (2,785)
C21H27N3O5

>  <MolWeight> (2,785)
401.45618

>  <Cat> (2,785)
S4382 

>  <Name> (2,785)
Pyrilamine maleate

>  <Synonyms> (2,785)
Mepyramine Maleate

>  <Target> (2,785)
Others

>  <Form> (2,785)
maleate

>  <CAS> (2,785)
59-33-6

>  <URL> (2,785)
http://www.selleckchem.com/products/pyrila

$$$$
RTA 408.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,786)
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>  <Formula> (2,786)
C33H44F2N2O3

>  <MolWeight> (2,786)
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>  <Cat> (2,786)
S7672

>  <Name> (2,786)
Omaveloxolone (RTA-408)

>  <Synonyms> (2,786)
N/A

>  <Target> (2,786)
NF-¦ÊB

>  <Form> (2,786)
Free Base

>  <CAS> (2,786)
1474034-05-3

>  <URL> (2,786)
http://www.selleckchem.com/products/omaveloxolone-rta-408.html

$$$$
8-Bromo-cAMP.cdx
csChFnd80/03291913072D

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M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (2,787)
2787

>  <Formula> (2,787)
C10H10BrN5NaO6P

>  <MolWeight> (2,787)
430.083831

>  <Cat> (2,787)
S7857

>  <Name> (2,787)
8-Bromo-cAMP

>  <Synonyms> (2,787)
N/A

>  <Target> (2,787)
PKA

>  <Form> (2,787)
sodium salt

>  <CAS> (2,787)
76939-46-3

>  <URL> (2,787)
http://www.selleckchem.com/products/8-bromo-camp.html

$$$$
Epacadostat (INCB024360).cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,788)
2788

>  <Formula> (2,788)
C11H13BrFN7O4S

>  <MolWeight> (2,788)
438.2328232

>  <Cat> (2,788)
S7910

>  <Name> (2,788)
Epacadostat (INCB024360)

>  <Synonyms> (2,788)
N/A

>  <Target> (2,788)
IDO

>  <Form> (2,788)
Free Base

>  <CAS> (2,788)
1204669-58-8

>  <URL> (2,788)
http://www.selleckchem.com/products/epacadostat-incb024360.html

$$$$
BLU9931.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,789)
2789

>  <Formula> (2,789)
C26H22Cl2N4O3

>  <MolWeight> (2,789)
509.38388

>  <Cat> (2,789)
S7819

>  <Name> (2,789)
BLU9931

>  <Synonyms> (2,789)
N/A

>  <Target> (2,789)
FGFR

>  <Form> (2,789)
Free Base

>  <CAS> (2,789)
1538604-68-0

>  <URL> (2,789)
http://www.selleckchem.com/products/blu9931.html

$$$$
Smoothened agonist (SAG) HCl.cdx
csChFnd80/03291913072D

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Smoothened Agonist (SAG) HCl

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Hedgehog/Smoothened

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Hydrochloride

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912545-86-9

>  <URL> (2,790)
http://www.selleckchem.com/products/smoothened-agonist-sag-hcl.html

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>  <URL> (2,791)
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1609960-30-6

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136553-81-6

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GSK503

>  <Synonyms> (2,794)
N/A

>  <Target> (2,794)
Histone Methyltransferase

>  <Form> (2,794)
Free Base

>  <CAS> (2,794)
1346572-63-1

>  <URL> (2,794)
http://www.selleckchem.com/products/gsk503.html

$$$$
Oltipraz.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,795)
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C8H6N2S3

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S7864

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Oltipraz

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N/A

>  <Target> (2,795)
Nrf2

>  <Form> (2,795)
Free Base

>  <CAS> (2,795)
64224-21-1

>  <URL> (2,795)
http://www.selleckchem.com/products/oltipraz.html

$$$$
FLLL32.cdx
csChFnd80/03291913072D

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2796

>  <Formula> (2,796)
C28H32O6

>  <MolWeight> (2,796)
464.55008

>  <Cat> (2,796)
S7259

>  <Name> (2,796)
FLLL32

>  <Synonyms> (2,796)
N/A

>  <Target> (2,796)
JAK

>  <Form> (2,796)
Free Base

>  <CAS> (2,796)
1226895-15-3

>  <URL> (2,796)
http://www.selleckchem.com/products/flll32.html

$$$$
Bromodeoxyuridine.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,797)
2797

>  <Formula> (2,797)
C9H11BrN2O5

>  <MolWeight> (2,797)
307.09804

>  <Cat> (2,797)
S7918

>  <Name> (2,797)
Bromodeoxyuridine (BrdU)

>  <Synonyms> (2,797)
N/A

>  <Target> (2,797)
DNA/RNA Synthesis

>  <Form> (2,797)
Free Base

>  <CAS> (2,797)
59-14-3

>  <URL> (2,797)
http://www.selleckchem.com/products/bromodeoxyuridine-brdu.html

$$$$
(R)-2-Hydroxyglutarate .cdx
csChFnd80/03291913072D

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2798

>  <Formula> (2,798)
C5H6Na2O5

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Disodium (R)-2-Hydroxyglutarate

>  <Synonyms> (2,798)
N/A

>  <Target> (2,798)
Others

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disodium salt

>  <CAS> (2,798)
103404-90-6

>  <URL> (2,798)
http://www.selleckchem.com/products/disodium-r-2-hydroxyglutarate.html

$$$$
TUDC (tauroursodeoxycholate).cdx
csChFnd80/03291913072D

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Antifection

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sodium salt

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35807-85-3

>  <URL> (2,799)
http://www.selleckchem.com/products/sodium-tauroursodeoxycholate-tudc.html

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PI3K

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1282512-48-4

>  <URL> (2,800)
http://www.selleckchem.com/products/gdc-0032.html

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Histone Methyltransferase

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Free Base

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1802175-06-9

>  <URL> (2,801)
http://www.selleckchem.com/products/cpi-360.html

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M  END
>  <Mol_ID> (2,803)
2803

>  <Formula> (2,803)
C11H10N2O2S

>  <MolWeight> (2,803)
234.2743

>  <Cat> (2,803)
S7914

>  <Name> (2,803)
Isoxazole 9 (ISX-9)

>  <Synonyms> (2,803)
N/A

>  <Target> (2,803)
Others

>  <Form> (2,803)
Free Base

>  <CAS> (2,803)
832115-62-5

>  <URL> (2,803)
http://www.selleckchem.com/products/isoxazole-9-isx-9.html

$$$$
Oleuropein.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,804)
2804

>  <Formula> (2,804)
C25H32O13

>  <MolWeight> (2,804)
540.51378

>  <Cat> (2,804)
S7867

>  <Name> (2,804)
Oleuropein

>  <Synonyms> (2,804)
N/A

>  <Target> (2,804)
ROS

>  <Form> (2,804)
Free Base

>  <CAS> (2,804)
32619-42-4

>  <URL> (2,804)
http://www.selleckchem.com/products/oleuropein.html

$$$$
MMAE.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,805)
2805

>  <Formula> (2,805)
C39H67N5O7

>  <MolWeight> (2,805)
717.97858

>  <Cat> (2,805)
S7721

>  <Name> (2,805)
Monomethyl auristatin E (MMAE)

>  <Synonyms> (2,805)
N/A

>  <Target> (2,805)
Microtubule Associated

>  <Form> (2,805)
Free Base

>  <CAS> (2,805)
474645-27-7

>  <URL> (2,805)
http://www.selleckchem.com/products/monomethyl-auristatin-e-mmae.html

$$$$
Dp44mT.cdx
csChFnd80/03291913072D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  CFW   7 B_NG_STER 1
M  END
>  <Mol_ID> (2,806)
2806

>  <Formula> (2,806)
C14H15N5S

>  <MolWeight> (2,806)
285.3674

>  <Cat> (2,806)
S7909

>  <Name> (2,806)
Dp44mT

>  <Synonyms> (2,806)
N/A

>  <Target> (2,806)
Others

>  <Form> (2,806)
Free Base

>  <CAS> (2,806)
152095-12-0

>  <URL> (2,806)
http://www.selleckchem.com/products/dp44mt.html

$$$$
Vidofludimus .cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,807)
2807

>  <Formula> (2,807)
C20H18FNO4

>  <MolWeight> (2,807)
355.3596232

>  <Cat> (2,807)
S7262

>  <Name> (2,807)
Vidofludimus

>  <Synonyms> (2,807)
SC12267, 4SC-101

>  <Target> (2,807)
Dehydrogenase

>  <Form> (2,807)
Free Base

>  <CAS> (2,807)
717824-30-1

>  <URL> (2,807)
http://www.selleckchem.com/products/vidofludimus.html

$$$$
PF-03084014.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,808)
2808

>  <Formula> (2,808)
C27H41F2N5O

>  <MolWeight> (2,808)
489.6441464

>  <Cat> (2,808)
S8018

>  <Name> (2,808)
PF-03084014 (PF-3084014)

>  <Synonyms> (2,808)
N/A

>  <Target> (2,808)
Gamma-secretase

>  <Form> (2,808)
Free Base

>  <CAS> (2,808)
1290543-63-3

>  <URL> (2,808)
http://www.selleckchem.com/products/pf-03084014-pf-3084014.html

$$$$
PD-L1 inhibitor 2.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,809)
2809

>  <Formula> (2,809)
C25H29N3O3

>  <MolWeight> (2,809)
419.51606

>  <Cat> (2,809)
S7912

>  <Name> (2,809)
BMS202 (PD-1/PD-L1 inhibitor 2)

>  <Synonyms> (2,809)
N/A

>  <Target> (2,809)
PD-1/PD-L1

>  <Form> (2,809)
Free Base

>  <CAS> (2,809)
1675203-84-5

>  <URL> (2,809)
http://www.selleckchem.com/products/pd-1-pd-l1-inhibitor-2.html

$$$$
Tiplaxtinin(PAI-039).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,810)
2810

>  <Formula> (2,810)
C24H16F3NO4

>  <MolWeight> (2,810)
439.3833496

>  <Cat> (2,810)
S7922

>  <Name> (2,810)
Tiplaxtinin (PAI-039)

>  <Synonyms> (2,810)
N/A

>  <Target> (2,810)
Others

>  <Form> (2,810)
Free Base

>  <CAS> (2,810)
393105-53-8

>  <URL> (2,810)
http://www.selleckchem.com/products/tiplaxtinin-pai-039.html

$$$$
GSK2801.cdx
csChFnd80/03291913072D

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1624602-30-7

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http://www.selleckchem.com/products/vr23.html

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TAM Receptor

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hydrochloride salt

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1429881-91-3

>  <URL> (2,820)
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301353-96-8

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http://www.selleckchem.com/products/kc7f2.html

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259793-96-9

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ERK

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181223-80-3

>  <URL> (2,832)
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83280-65-3

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>  <Mol_ID> (2,847)
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6-Thio-dG

>  <Synonyms> (2,847)
N/A

>  <Target> (2,847)
DNA/RNA Synthesis

>  <Form> (2,847)
Free Base

>  <CAS> (2,847)
789-61-7

>  <URL> (2,847)
http://www.selleckchem.com/products/6-thio-dg.html

$$$$
FIIN-2.cdx
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>  <Mol_ID> (2,848)
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>  <Formula> (2,848)
C35H38N8O4

>  <MolWeight> (2,848)
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>  <Name> (2,848)
FIIN-2

>  <Synonyms> (2,848)
N/A

>  <Target> (2,848)
FGFR

>  <Form> (2,848)
Free Base

>  <CAS> (2,848)
1633044-56-0

>  <URL> (2,848)
http://www.selleckchem.com/products/fiin-2.html

$$$$
Coelenterazine.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,849)
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C26H21N3O3

>  <MolWeight> (2,849)
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>  <Name> (2,849)
Coelenterazine

>  <Synonyms> (2,849)
N/A

>  <Target> (2,849)
Others

>  <Form> (2,849)
Free Base

>  <CAS> (2,849)
55779-48-1

>  <URL> (2,849)
http://www.selleckchem.com/products/coelenterazine.html

$$$$
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>  <Mol_ID> (2,850)
2850

>  <Formula> (2,850)
C29H33FN2O4

>  <MolWeight> (2,850)
492.5817232

>  <Cat> (2,850)
S8067

>  <Name> (2,850)
Vorapaxar (SCH 530348)

>  <Synonyms> (2,850)
SCH 530348, MK-5348

>  <Target> (2,850)
Protease-activated Receptor

>  <Form> (2,850)
Free Base

>  <CAS> (2,850)
618385-01-6

>  <URL> (2,850)
http://www.selleckchem.com/products/vorapaxar.html

$$$$
SKF38393.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,851)
2851

>  <Formula> (2,851)
C16H18ClNO2

>  <MolWeight> (2,851)
291.77262

>  <Cat> (2,851)
S7993

>  <Name> (2,851)
SKF38393 HCl

>  <Synonyms> (2,851)
N/A

>  <Target> (2,851)
Dopamine Receptor

>  <Form> (2,851)
Hydrochloride

>  <CAS> (2,851)
62717-42-4

>  <URL> (2,851)
http://www.selleckchem.com/products/skf38393-hcl.html

$$$$
ORY-1001.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,852)
2852

>  <Formula> (2,852)
C15H24Cl2N2

>  <MolWeight> (2,852)
303.27046

>  <Cat> (2,852)
S7795

>  <Name> (2,852)
ORY-1001 (RG-6016) 2HCl

>  <Synonyms> (2,852)
N/A

>  <Target> (2,852)
Histone Demethylase

>  <Form> (2,852)
Dihydrochloride

>  <CAS> (2,852)
1431326-61-2

>  <URL> (2,852)
http://www.selleckchem.com/products/ory-1001-rg-6016.html

$$$$
CHS828 (GMX1777).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,853)
2853

>  <Formula> (2,853)
C19H22ClN5O

>  <MolWeight> (2,853)
371.86388

>  <Cat> (2,853)
S8117

>  <Name> (2,853)
GMX1778 (CHS828)

>  <Synonyms> (2,853)
N/A

>  <Target> (2,853)
NAMPT

>  <Form> (2,853)
Free Base

>  <CAS> (2,853)
200484-11-3

>  <URL> (2,853)
http://www.selleckchem.com/products/gmx1778-chs828.html

$$$$
VTX-2337.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,854)
2854

>  <Formula> (2,854)
C28H34N4O2

>  <MolWeight> (2,854)
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>  <Cat> (2,854)
S7161

>  <Name> (2,854)
Motolimod (VTX-2337)

>  <Synonyms> (2,854)
N/A

>  <Target> (2,854)
TLR

>  <Form> (2,854)
Free Base

>  <CAS> (2,854)
926927-61-9

>  <URL> (2,854)
http://www.selleckchem.com/products/motolimod-vtx-2337.html

$$$$
O4I1.cdx
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256376-24-6

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1542705-92-9

>  <URL> (2,861)
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JAK

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Free Base

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944842-54-0

>  <URL> (2,863)
http://www.selleckchem.com/products/decernotinib-vx-509.html

$$$$
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>  <Formula> (2,864)
C24H20Cl2FN5O2

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VX-11e

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ERK

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Free Base

>  <CAS> (2,864)
896720-20-0

>  <URL> (2,864)
http://www.selleckchem.com/products/vx-11e.html

$$$$
Riociguat(BAY 63-2521).cdx
csChFnd80/03291913072D

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C20H19FN8O2

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N/A

>  <Target> (2,865)
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Free Base

>  <CAS> (2,865)
625115-55-1

>  <URL> (2,865)
http://www.selleckchem.com/products/riociguat-bay-63-2521.html

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AZD3759.cdx
csChFnd80/03291913072D

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EGFR

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>  <CAS> (2,866)
1626387-80-1

>  <URL> (2,866)
http://www.selleckchem.com/products/azd3759.html

$$$$
Resiquimod.cdx
csChFnd80/03291913072D

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>  <CAS> (2,867)
144875-48-9

>  <URL> (2,867)
http://www.selleckchem.com/products/resiquimod.html

$$$$
Voxtalisib (XL765, SAR245409).cdx
csChFnd80/03291913072D

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PI3K

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934493-76-2

>  <URL> (2,868)
http://www.selleckchem.com/products/voxtalisib-xl765-sar245409.html

$$$$
Mitomycin C.cdx
csChFnd80/03291913072D

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N/A
N/A
N/A

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DNA/RNA Synthesis

>  <Form> (2,869)
Free Base

>  <CAS> (2,869)
18451

>  <URL> (2,869)
http://www.selleckchem.com/products/mitomycin-c.html

$$$$
PS-1145.cdx
csChFnd80/03291913072D

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I¦ÊB/IKK

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Free base

>  <CAS> (2,870)
431898-65-6

>  <URL> (2,870)
http://www.selleckchem.com/products/ps-1145.html

$$$$
NVP-TNKS656.cdx
csChFnd80/03291913072D

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NVP-TNKS656

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N/A

>  <Target> (2,871)
PARP

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>  <CAS> (2,871)
1419949-20-4

>  <URL> (2,871)
http://www.selleckchem.com/products/nvp-tnks656.html

$$$$
D-Luciferin.cdx
csChFnd80/03291913072D

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2591-17-5

>  <URL> (2,872)
http://www.selleckchem.com/products/d-luciferin.html

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1627709-94-7

>  <URL> (2,873)
http://www.selleckchem.com/products/lji308.html

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HIF

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Free Base

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223387-75-5

>  <URL> (2,874)
http://www.selleckchem.com/products/fg-2216.html

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csChFnd80/03291913072D

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C27H21F3N8O

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Bcr-Abl

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926037-48-1

>  <URL> (2,875)
http://www.selleckchem.com/products/radotinib.html

$$$$
Ripasudil (K-115) hydrochloride dihydrate.cdx
csChFnd80/03291913072D

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ROCK

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>  <CAS> (2,876)
887375-67-9

>  <URL> (2,876)
http://www.selleckchem.com/products/ripasudil-k-115.html

$$$$
PX-12.cdx
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PX-12

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Thioredoxin

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141400-58-0

>  <URL> (2,877)
http://www.selleckchem.com/products/px-12.html

$$$$
K03861.cdx
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CDK

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>  <CAS> (2,878)
853299-07-7

>  <URL> (2,878)
http://www.selleckchem.com/products/k03861.html

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Ozanimod.cdx
csChFnd80/03291913072D

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Ozanimod (RPC1063)

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N/A

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S1P Receptor

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Free Base

>  <CAS> (2,879)
1306760-87-1

>  <URL> (2,879)
http://www.selleckchem.com/products/ozanimod-rpc1063.html

$$$$
SGC707.cdx
csChFnd80/03291913072D

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2880

>  <Formula> (2,880)
C16H18N4O2

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SGC707

>  <Synonyms> (2,880)
N/A

>  <Target> (2,880)
Histone Methyltransferase

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Free Base

>  <CAS> (2,880)
1687736-54-4

>  <URL> (2,880)
http://www.selleckchem.com/products/sgc707.html

$$$$
GNF-7.cdx
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GNF-7

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N/A

>  <Target> (2,881)
Bcr-Abl

>  <Form> (2,881)
Free Base

>  <CAS> (2,881)
839706-07-9

>  <URL> (2,881)
http://www.selleckchem.com/products/gnf-7.html

$$$$
NSC59984.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,882)
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>  <Formula> (2,882)
C12H15N3O4

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265.2652

>  <Cat> (2,882)
S8106

>  <Name> (2,882)
NSC59984

>  <Synonyms> (2,882)
N/A

>  <Target> (2,882)
p53

>  <Form> (2,882)
Free Base

>  <CAS> (2,882)
803647-40-7

>  <URL> (2,882)
http://www.selleckchem.com/products/nsc59984.html

$$$$
Cucurbitacin B.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,883)
2883

>  <Formula> (2,883)
C32H46O8

>  <MolWeight> (2,883)
558.70284

>  <Cat> (2,883)
S8165

>  <Name> (2,883)
Cucurbitacin B

>  <Synonyms> (2,883)
N/A

>  <Target> (2,883)
Microtubule Associated

>  <Form> (2,883)
Free Base

>  <CAS> (2,883)
6199-67-3

>  <URL> (2,883)
http://www.selleckchem.com/products/cucurbitacin-b.html

$$$$
Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,884)
2884

>  <Formula> (2,884)
C21H28FN3O7

>  <MolWeight> (2,884)
453.4613232

>  <Cat> (2,884)
S8102

>  <Name> (2,884)
Z-VAD(OH)-FMK

>  <Synonyms> (2,884)
N/A

>  <Target> (2,884)
Caspase

>  <Form> (2,884)
Free Base

>  <CAS> (2,884)
161401-82-7

>  <URL> (2,884)
http://www.selleckchem.com/products/z-vad(oh)-fmk.html

$$$$
GlyH-101.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,885)
2885

>  <Formula> (2,885)
C19H15Br2N3O3

>  <MolWeight> (2,885)
493.1487

>  <Cat> (2,885)
S8094

>  <Name> (2,885)
GlyH-101

>  <Synonyms> (2,885)
N/A

>  <Target> (2,885)
CFTR

>  <Form> (2,885)
Free Base

>  <CAS> (2,885)
328541-79-3

>  <URL> (2,885)
http://www.selleckchem.com/products/glyh-101.html

$$$$
Molidustat(BAY 85-3934).cdx
csChFnd80/03291913072D

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>  <Formula> (2,890)
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>  <Name> (2,890)
GSK2879552 2HCl

>  <Synonyms> (2,890)
N/A

>  <Target> (2,890)
Histone Demethylase

>  <Form> (2,890)
Dihydrochloride

>  <CAS> (2,890)
1401966-69-5

>  <URL> (2,890)
http://www.selleckchem.com/products/gsk2879552-2hcl.html

$$$$
SCH58261.cdx
csChFnd80/03291913072D

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>  <Cat> (2,891)
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SCH58261

>  <Synonyms> (2,891)
N/A

>  <Target> (2,891)
Adenosine Receptor

>  <Form> (2,891)
Free Base

>  <CAS> (2,891)
160098-96-4

>  <URL> (2,891)
http://www.selleckchem.com/products/sch58261.html

$$$$
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csChFnd80/03291913072D

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>  <Name> (2,892)
Q-VD-Oph

>  <Synonyms> (2,892)
N/A

>  <Target> (2,892)
Caspase

>  <Form> (2,892)
Free Base

>  <CAS> (2,892)
1135695-98-5

>  <URL> (2,892)
http://www.selleckchem.com/products/q-vd-oph.html

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>  <Formula> (2,893)
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>  <MolWeight> (2,893)
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>  <Cat> (2,893)
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>  <Name> (2,893)
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>  <Synonyms> (2,893)
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>  <Target> (2,893)
STAT

>  <Form> (2,893)
Free Base

>  <CAS> (2,893)
111540-00-2

>  <URL> (2,893)
http://www.selleckchem.com/products/sta-21.html

$$$$

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M  END
>  <Mol_ID> (2,894)
2894

>  <Formula> (2,894)
C38H42Cl2F4N6O9

>  <MolWeight> (2,894)
873.6744928

>  <Cat> (2,894)
S2152

>  <Name> (2,894)
Sitafloxacin hydrate

>  <Synonyms> (2,894)
DU 6859A, DU 6859, DU-6859, LS-184401

>  <Target> (2,894)
Antifection

>  <Form> (2,894)
1.5 hydrate

>  <CAS> (2,894)
163253-35-8, 163253-37-0 (H2O), 127254-12-0 (free ba

>  <URL> (2,894)
http://www.selleckchem.com/products/Sitafloxacin(DU-6859A).html

$$$$
Daprodustat (GSK1278863).cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,895)
2895

>  <Formula> (2,895)
C19H27N3O6

>  <MolWeight> (2,895)
393.43418

>  <Cat> (2,895)
S8171

>  <Name> (2,895)
Daprodustat (GSK1278863)

>  <Synonyms> (2,895)
N/A

>  <Target> (2,895)
HIF

>  <Form> (2,895)
Free Base

>  <CAS> (2,895)
960539-70-2

>  <URL> (2,895)
http://www.selleckchem.com/products/daprodustat.html

$$$$
MS023.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,896)
2896

>  <Formula> (2,896)
C17H25N3O

>  <MolWeight> (2,896)
287.3999

>  <Cat> (2,896)
S8112

>  <Name> (2,896)
MS023

>  <Synonyms> (2,896)
N/A

>  <Target> (2,896)
Histone Methyltransferase

>  <Form> (2,896)
Free Base

>  <CAS> (2,896)
1831110-54-3

>  <URL> (2,896)
http://www.selleckchem.com/products/ms023.html

$$$$
CC-223.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,897)
2897

>  <Formula> (2,897)
C21H27N5O3

>  <MolWeight> (2,897)
397.47078

>  <Cat> (2,897)
S7886

>  <Name> (2,897)
CC-223

>  <Synonyms> (2,897)
N/A

>  <Target> (2,897)
mTOR

>  <Form> (2,897)
Free Base

>  <CAS> (2,897)
1228013-30-6

>  <URL> (2,897)
http://www.selleckchem.com/products/cc-223.html

$$$$
Chaetocin.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,898)
2898

>  <Formula> (2,898)
C30H28N6O6S4

>  <MolWeight> (2,898)
696.83992

>  <Cat> (2,898)
S8068

>  <Name> (2,898)
Chaetocin

>  <Synonyms> (2,898)
N/A

>  <Target> (2,898)
Histone Methyltransferase

>  <Form> (2,898)
Free Base

>  <CAS> (2,898)
28097-03-2

>  <URL> (2,898)
http://www.selleckchem.com/products/chaetocin.html

$$$$
Vacquinol-1 dihydrochloride.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,899)
2899

>  <Formula> (2,899)
C21H23Cl3N2O

>  <MolWeight> (2,899)
425.77912

>  <Cat> (2,899)
S7544

>  <Name> (2,899)
Vacquinol-1

>  <Synonyms> (2,899)
NSC13316

>  <Target> (2,899)
JNK

>  <Form> (2,899)
dihydrochloride

>  <CAS> (2,899)
5428-80-8£¨free base£©

>  <URL> (2,899)
http://www.selleckchem.com/products/vacquinol-1.html

$$$$
Pimavanserin (ACP-103).cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,900)
2900

>  <Formula> (2,900)
C54H74F2N6O10

>  <MolWeight> (2,900)
1005.1963664

>  <Cat> (2,900)
S8183

>  <Name> (2,900)
Pimavanserin

>  <Synonyms> (2,900)
ACP-103

>  <Target> (2,900)
5-HT Receptor

>  <Form> (2,900)
Tartrate

>  <CAS> (2,900)
706782-28-7

>  <URL> (2,900)
http://www.selleckchem.com/products/pimavanserin.html

$$$$
BEC Hydrochloride.cdx
csChFnd80/03291913072D

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BEC Hydrochloride

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>  <Target> (2,901)
Others

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hydrochloride salt

>  <CAS> (2,901)
222638-67-7

>  <URL> (2,901)
http://www.selleckchem.com/products/bec-hydrochloride.html

$$$$
AZD3965.cdx
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>  <Name> (2,902)
AZD3965

>  <Synonyms> (2,902)
N/A

>  <Target> (2,902)
Others

>  <Form> (2,902)
Free Base

>  <CAS> (2,902)
1448671-31-5

>  <URL> (2,902)
http://www.selleckchem.com/products/azd3965.html

$$$$
PD-1PD-L1 inhibitor 1.cdx
csChFnd80/03291913072D

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>  <MolWeight> (2,903)
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>  <Name> (2,903)
PD-1/PD-L1 inhibitor 1

>  <Synonyms> (2,903)
N/A

>  <Target> (2,903)
PD-1/PD-L1

>  <Form> (2,903)
Free Base

>  <CAS> (2,903)
1675201-83-8

>  <URL> (2,903)
http://www.selleckchem.com/products/pd-1-pd-l1-inhibitor-1.html

$$$$
LJH685.cdx
csChFnd80/03291913072D

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>  <Synonyms> (2,904)
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>  <Target> (2,904)
S6 Kinase

>  <Form> (2,904)
Free Base

>  <CAS> (2,904)
1627710-50-2

>  <URL> (2,904)
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$$$$
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>  <Name> (2,905)
Uprosertib (GSK2141795)

>  <Synonyms> (2,905)
GSK795

>  <Target> (2,905)
Akt

>  <Form> (2,905)
Free Base

>  <CAS> (2,905)
1047634-65-0

>  <URL> (2,905)
http://www.selleckchem.com/products/gsk2141795.html

$$$$
Wnt agonist 1 HCl.cdx
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>  <Formula> (2,906)
C19H19ClN4O3

>  <MolWeight> (2,906)
386.83216

>  <Cat> (2,906)
S8178

>  <Name> (2,906)
Wnt agonist 1

>  <Synonyms> (2,906)
N/A

>  <Target> (2,906)
Wnt/beta-catenin

>  <Form> (2,906)
Hydrochloride

>  <CAS> (2,906)
853220-52-7(free-base)

>  <URL> (2,906)
http://www.selleckchem.com/products/wnt-agonist-1.html

$$$$
MCC950.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,907)
2907

>  <Formula> (2,907)
C20H23N2NaO5S

>  <MolWeight> (2,907)
426.46179

>  <Cat> (2,907)
S7809

>  <Name> (2,907)
MCC950(CP-456773)

>  <Synonyms> (2,907)
CP-456773

>  <Target> (2,907)
Others

>  <Form> (2,907)
Free Base

>  <CAS> (2,907)
256373-96-3

>  <URL> (2,907)
http://www.selleckchem.com/products/mcc950-sodium-salt.html

$$$$
ON123300.cdx
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>  <Name> (2,908)
ON123300

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>  <Target> (2,908)
CDK

>  <Form> (2,908)
Free Base

>  <CAS> (2,908)
1357470-29-1

>  <URL> (2,908)
http://www.selleckchem.com/products/on123300.html

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LRRK2

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Free Base

>  <CAS> (2,909)
1527473-33-1

>  <URL> (2,909)
http://www.selleckchem.com/products/pf-06447475.html

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p53

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81624-55-7

>  <URL> (2,914)
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csChFnd80/03291913072D

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>  <Name> (2,915)
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>  <Synonyms> (2,915)
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>  <Target> (2,915)
JAK

>  <Form> (2,915)
Free Base

>  <CAS> (2,915)
1640292-55-2

>  <URL> (2,915)
http://www.selleckchem.com/products/oclacitinib-maleate.html

$$$$
WZB117.cdx
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WZB117

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N/A

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GLUT1

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Free Base

>  <CAS> (2,916)
1223397-11-2

>  <URL> (2,916)
http://www.selleckchem.com/products/wzb117.html

$$$$
ICI-118551(ICI-118,551).cdx
csChFnd80/03291913072D

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ICI-118551(ICI-118,551) hydrochloride

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ICI-118,551

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Adrenergic Receptor

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>  <CAS> (2,917)
1217094-53-5

>  <URL> (2,917)
http://www.selleckchem.com/products/ici-118551-ici-118-551.html

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M  END
>  <Mol_ID> (2,918)
2918

>  <Formula> (2,918)
C17H12Cl2F3N7O2S

>  <MolWeight> (2,918)
506.2890896

>  <Cat> (2,918)
S7121

>  <Name> (2,918)
MLN2480

>  <Synonyms> (2,918)
BIIB-024

>  <Target> (2,918)
Raf

>  <Form> (2,918)
Free Base

>  <CAS> (2,918)
1096708-71-2

>  <URL> (2,918)
http://www.selleckchem.com/products/mln2480.html

$$$$
PF-CBP1.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,919)
2919

>  <Formula> (2,919)
C29H37ClN4O3

>  <MolWeight> (2,919)
525.08208

>  <Cat> (2,919)
S8180

>  <Name> (2,919)
PF-CBP1 HCL

>  <Synonyms> (2,919)
N/A

>  <Target> (2,919)
Epigenetic Reader Domain

>  <Form> (2,919)
Hydrochloride

>  <URL> (2,919)
http://www.selleckchem.com/products/pf-cbp1.html

$$$$
Acalabrutinib.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,920)
2920

>  <Formula> (2,920)
C26H23N7O2

>  <MolWeight> (2,920)
465.50652

>  <Cat> (2,920)
S8116

>  <Name> (2,920)
Acalabrutinib (ACP-196)

>  <Synonyms> (2,920)
N/A

>  <Target> (2,920)
BTK

>  <Form> (2,920)
Free Base

>  <CAS> (2,920)
1420477-60-6

>  <URL> (2,920)
http://www.selleckchem.com/products/acalabrutinib.html

$$$$
LTX-315.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,921)
2921

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>  <Name> (2,921)
LTX-315

>  <Synonyms> (2,921)
Oncopore

>  <Target> (2,921)
Others

>  <Form> (2,921)
Free Base

>  <CAS> (2,921)
1345407-05-7

>  <URL> (2,921)
http://www.selleckchem.com/products/ltx-315.html

$$$$
GSK591 (EPZ015866, GSK3203591).cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,922)
2922

>  <Formula> (2,922)
C22H28N4O2

>  <MolWeight> (2,922)
380.48332

>  <Cat> (2,922)
S8111

>  <Name> (2,922)
GSK591 (EPZ015866,GSK3203591)

>  <Synonyms> (2,922)
EPZ015866, GSK3203591

>  <Target> (2,922)
Histone Methyltransferase

>  <Form> (2,922)
Free Base

>  <CAS> (2,922)
1616391-87-7

>  <URL> (2,922)
http://www.selleckchem.com/products/gsk591-epz015866-gsk3203591.html

$$$$
AG-120 (Ivosidenib).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,923)
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C28H22ClF3N6O3

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582.9608896

>  <Cat> (2,923)
S8206

>  <Synonyms> (2,923)
N/A

>  <Target> (2,923)
Dehydrogenase

>  <Form> (2,923)
Free Base

>  <CAS> (2,923)
1448347-49-6

>  <URL> (2,923)
http://www.selleckchem.com/products/ag-120-Ivosidenib.html

$$$$
Bitopertin (RG1678; RO-4917838).cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,924)
2924

>  <Formula> (2,924)
C21H20F7N3O4S

>  <MolWeight> (2,924)
543.4550224

>  <Cat> (2,924)
S8219

>  <Name> (2,924)
Bitopertin (RG1678,RO-4917838)

>  <Synonyms> (2,924)
RG1678, RO-4917838

>  <Target> (2,924)
GlyT

>  <Form> (2,924)
Free Base

>  <CAS> (2,924)
845614-11-1

>  <URL> (2,924)
http://www.selleckchem.com/products/bitopertin-rg1678-ro-4917838.html

$$$$
Halofuginone.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,925)
2925

>  <Formula> (2,925)
C16H17BrClN3O3

>  <MolWeight> (2,925)
414.68148

>  <Cat> (2,925)
S8144

>  <Name> (2,925)
Halofuginone

>  <Synonyms> (2,925)
N/A

>  <Target> (2,925)
Others

>  <Form> (2,925)
Free Base

>  <CAS> (2,925)
55837-20-2

>  <URL> (2,925)
http://www.selleckchem.com/products/halofuginone.html

$$$$
AS1842856.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,926)
2926

>  <Formula> (2,926)
C18H22FN3O3

>  <MolWeight> (2,926)
347.3839832

>  <Cat> (2,926)
S8222

>  <Name> (2,926)
AS1842856

>  <Synonyms> (2,926)
N/A

>  <Target> (2,926)
Others

>  <Form> (2,926)
Free Base

>  <CAS> (2,926)
836620-48-5

>  <URL> (2,926)
http://www.selleckchem.com/products/as1842856.html

$$$$
HLCL-61.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,927)
2927

>  <Formula> (2,927)
C23H25ClN2O

>  <MolWeight> (2,927)
380.9104

>  <Cat> (2,927)
S8209

>  <Name> (2,927)
HLCL-61 hydrochloride

>  <Synonyms> (2,927)
HLCL61

>  <Target> (2,927)
Histone Methyltransferase

>  <Form> (2,927)
Hydrochloride

>  <CAS> (2,927)
1158279-20-9

>  <URL> (2,927)
http://www.selleckchem.com/products/hlcl-61-hydrochloride.html

$$$$
I-BRD9 (GSK602).cdx
csChFnd80/03291913072D

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1383716-40-2

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307538-42-7

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1550008-55-3

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2937

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C31H30N6O6S4

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710.8665

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S7939

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Chetomin

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NSC289491|BRN0077366|Chaetomin

>  <Target> (2,937)
HIF

>  <Form> (2,937)
Free Base

>  <CAS> (2,937)
1403-36-7

>  <URL> (2,937)
http://www.selleckchem.com/products/chetomin.html

$$$$
Ponesimod (ACT-128800).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,938)
2938

>  <Formula> (2,938)
C23H25ClN2O4S

>  <MolWeight> (2,938)
460.9736

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S8241

>  <Name> (2,938)
Ponesimod (ACT-128800)

>  <Synonyms> (2,938)
ACT-128800

>  <Target> (2,938)
S1P Receptor

>  <Form> (2,938)
Free Base

>  <CAS> (2,938)
854107-55-4

>  <URL> (2,938)
http://www.selleckchem.com/products/ponesimod-act-128800.html

$$$$
SGI-7079.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,939)
2939

>  <Formula> (2,939)
C26H26FN7

>  <MolWeight> (2,939)
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>  <Cat> (2,939)
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>  <Name> (2,939)
SGI-7079

>  <Synonyms> (2,939)
N/A

>  <Target> (2,939)
VEGFR

>  <Form> (2,939)
Free Base

>  <CAS> (2,939)
1239875-86-5

>  <URL> (2,939)
http://www.selleckchem.com/products/sgi-7079.html

$$$$
ETC-1002.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,940)
2940

>  <Formula> (2,940)
C19H36O5

>  <MolWeight> (2,940)
344.48614

>  <Cat> (2,940)
S7953

>  <Name> (2,940)
ETC-1002

>  <Synonyms> (2,940)
Bempedoic acid|ESP-55016

>  <Target> (2,940)
AMPK

>  <Form> (2,940)
Free Base

>  <CAS> (2,940)
738606-46-7

>  <URL> (2,940)
http://www.selleckchem.com/products/etc-1002.html

$$$$
YAP-TEAD Inhibitor 1 (Peptide 17).cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,941)
2941

>  <Formula> (2,941)
C93H144ClN23O21S2

>  <MolWeight> (2,941)
2019.86296

>  <Cat> (2,941)
S8164

>  <Name> (2,941)
YAP-TEAD Inhibitor 1 (Peptide 17)

>  <Synonyms> (2,941)
N/A

>  <Target> (2,941)
Others

>  <Form> (2,941)
Free Base

>  <URL> (2,941)
http://www.selleckchem.com/products/yap-tead-inhibitor-1-peptide-17.html

$$$$
Pluripotin (SC1).cdx
csChFnd80/03291913072D

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839707-37-8

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1446502-11-9

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472981-92-3

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68392-35-8

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http://www.selleckchem.com/products/4-hydroxytamoxifen-4-ht-afimoxifene.html

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1393465-84-3

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M  END
>  <Mol_ID> (2,949)
2949

>  <Formula> (2,949)
C42H88N14O36S3

>  <MolWeight> (2,949)
1461.41532

>  <Cat> (2,949)
S4523

>  <Name> (2,949)
Dihydrostreptomycin sulfate

>  <Synonyms> (2,949)
N/A

>  <Target> (2,949)
Antifection

>  <Form> (2,949)
1.5Sulfate

>  <CAS> (2,949)
5490-27-7

>  <URL> (2,949)
http://www.selleckchem.com/products/dihydrostreptomycin-sulfate.html

$$$$
SCR7.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,950)
2950

>  <Formula> (2,950)
C18H12N4OS

>  <MolWeight> (2,950)
332.37908

>  <Cat> (2,950)
S7742

>  <Name> (2,950)
SCR7

>  <Synonyms> (2,950)
N/A

>  <Target> (2,950)
DNA/RNA Synthesis

>  <Form> (2,950)
Free Base

>  <CAS> (2,950)
14892-97-8

>  <URL> (2,950)
http://www.selleckchem.com/products/scr7.html

$$$$
MRT68921.cdx
csChFnd80/03291913072D

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A   35
xHCl
M  END
>  <Mol_ID> (2,951)
2951

>  <Formula> (2,951)
C26H36N6O2R

>  <MolWeight> (2,951)
464.60304

>  <Cat> (2,951)
S7948

>  <Name> (2,951)
MRT67307 HCl

>  <Synonyms> (2,951)
N/A

>  <Target> (2,951)
I¦ÊB/IKK

>  <Form> (2,951)
hydrochloride

>  <CAS> (2,951)
1190378-57-4 (free-base)

>  <URL> (2,951)
http://www.selleckchem.com/products/mrt67307.html

$$$$
MRT67307.cdx
csChFnd80/03291913072D

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A   33
XHCl
M  END
>  <Mol_ID> (2,952)
2952

>  <Formula> (2,952)
C25H34N6OR

>  <MolWeight> (2,952)
434.57706

>  <Cat> (2,952)
S7949

>  <Name> (2,952)
MRT68921 HCl

>  <Synonyms> (2,952)
N/A

>  <Target> (2,952)
Autophagy

>  <Form> (2,952)
hydrochloride

>  <CAS> (2,952)
1190379-70-4 (free base)

>  <URL> (2,952)
http://www.selleckchem.com/products/mrt68921.html

$$$$
SBI-0640756.cdx
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M  END
>  <Mol_ID> (2,953)
2953

>  <Formula> (2,953)
C23H14ClFN2O2

>  <MolWeight> (2,953)
404.8208632

>  <Cat> (2,953)
S8181

>  <Name> (2,953)
SBI-0640756

>  <Synonyms> (2,953)
N/A

>  <Target> (2,953)
Others

>  <Form> (2,953)
Free Base

>  <CAS> (2,953)
N/A

>  <URL> (2,953)
http://www.selleckchem.com/products/sbi-0640756.html

$$$$
DEET.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,954)
2954

>  <Formula> (2,954)
C12H17NO

>  <MolWeight> (2,954)
191.26948

>  <Cat> (2,954)
S4521

>  <Name> (2,954)
DEET

>  <Synonyms> (2,954)
N,N-Diethyl-meta-toluamide, diethyltoluamide

>  <Target> (2,954)
Antifection

>  <Form> (2,954)
Free Base

>  <CAS> (2,954)
134-62-3

>  <URL> (2,954)
http://www.selleckchem.com/products/deet.html

$$$$
BI-78D3.cdx
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>  <Mol_ID> (2,955)
2955

>  <Formula> (2,955)
C13H9N5O5S2

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379.37106

>  <Cat> (2,955)
S8201

>  <Name> (2,955)
BI-78D3

>  <Synonyms> (2,955)
N/A

>  <Target> (2,955)
JNK

>  <Form> (2,955)
Free Base

>  <CAS> (2,955)
883065-90-5

>  <URL> (2,955)
http://www.selleckchem.com/products/bi-78d3.html

$$$$
FCCP.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,956)
2956

>  <Formula> (2,956)
C10H5F3N4O

>  <MolWeight> (2,956)
254.1681096

>  <Cat> (2,956)
S8276

>  <Name> (2,956)
FCCP

>  <Synonyms> (2,956)
Trifluoromethoxy carbonylcyanide phenylhydrazone

>  <Target> (2,956)
ATPase

>  <Form> (2,956)
Free Base

>  <CAS> (2,956)
370-86-5

>  <URL> (2,956)
http://www.selleckchem.com/products/fccp.html

$$$$
Sivelestat (ONO-5046).cdx
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>  <URL> (2,959)
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M  END
>  <Mol_ID> (2,960)
2960

>  <Formula> (2,960)
C223H330N80O51

>  <MolWeight> (2,960)
4947.5117

>  <Cat> (2,960)
S8197

>  <Name> (2,960)
APTSTAT3-9R

>  <Synonyms> (2,960)
N/A

>  <Target> (2,960)
STAT

>  <Form> (2,960)
Free Base

>  <CAS> (2,960)
C223H330N80O51

>  <URL> (2,960)
http://www.selleckchem.com/products/aptstat3-9r.html

$$$$
ReACp53.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,961)
2961

>  <Formula> (2,961)
C108H206N52O24

>  <MolWeight> (2,961)
2617.12524

>  <Cat> (2,961)
S8187

>  <Name> (2,961)
ReACp53

>  <Synonyms> (2,961)
N/A

>  <Target> (2,961)
p53

>  <Form> (2,961)
Free Base

>  <CAS> (2,961)
N/A

>  <URL> (2,961)
http://www.selleckchem.com/products/reacp53.html

$$$$
Eprodisate (disodium).cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,962)
2962

>  <Formula> (2,962)
C3H6Na2O6S2

>  <MolWeight> (2,962)
248.18568

>  <Cat> (2,962)
S4567

>  <Name> (2,962)
Eprodisate (disodium)

>  <Synonyms> (2,962)
NC-503

>  <Target> (2,962)
Others

>  <Form> (2,962)
disodium salt

>  <CAS> (2,962)
36589-58-9

>  <URL> (2,962)
http://www.selleckchem.com/products/eprodisate-disodium.html

$$$$
m-Tolyl acetate.cdx
csChFnd80/03291913072D

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    3.6334    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,963)
2963

>  <Formula> (2,963)
C9H10O2

>  <MolWeight> (2,963)
150.1745

>  <Cat> (2,963)
S4573

>  <Name> (2,963)
m-Tolyl acetate

>  <Synonyms> (2,963)
3-Methylphenylacetate, m-Cresyl acetate, Acetic acid m-tolyl ester

>  <Target> (2,963)
Others

>  <Form> (2,963)
Free Base

>  <CAS> (2,963)
122-46-3

>  <URL> (2,963)
http://www.selleckchem.com/products/m-tolyl-acetate.html

$$$$
IC261.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,964)
2964

>  <Formula> (2,964)
C18H17NO4

>  <MolWeight> (2,964)
311.33188

>  <Cat> (2,964)
S8237

>  <Name> (2,964)
IC261

>  <Synonyms> (2,964)
SU-5607

>  <Target> (2,964)
Casein Kinase

>  <Form> (2,964)
Free Base

>  <CAS> (2,964)
186611-52-9

>  <URL> (2,964)
http://www.selleckchem.com/products/ic261.html

$$$$
BI-7273.cdx
csChFnd80/03291913072D

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1883429-21-7

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Androgen Receptor

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1628316-74-4

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csChFnd80/03291913072D

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TNF-alpha

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1622849-58-4

>  <URL> (2,967)
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A-366.cdx
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Histone Methyltransferase

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1527503-11-2

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Antimonyl (potassium tartrate trihydrate)

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28300-74-5

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    1.2124    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,970)
2970

>  <Formula> (2,970)
C7H17N

>  <MolWeight> (2,970)
115.21658

>  <Cat> (2,970)
S4520

>  <Name> (2,970)
2-Aminoheptane

>  <Synonyms> (2,970)
Tuaminoheptanez, Tuamine, Heptamine, 1-Methylhexylamine, 2-Heptylamine

>  <Target> (2,970)
Others

>  <Form> (2,970)
Free Base

>  <CAS> (2,970)
123-82-0

>  <URL> (2,970)
http://www.selleckchem.com/products/2-aminoheptane.html

$$$$
Tyloxapol.cdx
csChFnd80/03291913072D

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    2.4249    6.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746   12.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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A   61
m
A   62
m
A   63
m
A   64
n
A   65
m=6-8;n<=5
M  END
>  <Mol_ID> (2,971)
2971

>  <Formula> (2,971)
C51H80O6R5

>  <MolWeight> (2,971)
789.1773

>  <Cat> (2,971)
S4578

>  <Name> (2,971)
Tyloxapol

>  <Synonyms> (2,971)
Triton WR1339

>  <Target> (2,971)
Others

>  <Form> (2,971)
Free Base

>  <CAS> (2,971)
25301-02-4

>  <URL> (2,971)
http://www.selleckchem.com/products/tyloxapol.html

$$$$
Halothane.cdx
csChFnd80/03291913072D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,972)
2972

>  <Formula> (2,972)
C2HBrClF3

>  <MolWeight> (2,972)
197.3815496

>  <Cat> (2,972)
S4570

>  <Name> (2,972)
Halothane

>  <Synonyms> (2,972)
Narcotane

>  <Target> (2,972)
Others

>  <Form> (2,972)
Free Base

>  <CAS> (2,972)
151-67-7

>  <URL> (2,972)
http://www.selleckchem.com/products/halothane.html

$$$$
Triacetin.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,973)
2973

>  <Formula> (2,973)
C9H14O6

>  <MolWeight> (2,973)
218.20386

>  <Cat> (2,973)
S4581

>  <Name> (2,973)
Triacetin

>  <Synonyms> (2,973)
	Glycerol triacetate, Glyceryl triacetate, Glycerin triacetate, 1,2,3-Triacetoxypropane

>  <Target> (2,973)
Others

>  <Form> (2,973)
Free Base

>  <CAS> (2,973)
102-76-1

>  <URL> (2,973)
http://www.selleckchem.com/products/triacetin.html

$$$$
GSK2292767.cdx
csChFnd80/03291913072D

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PI3K

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>  <CAS> (2,974)
1254036-66-2

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C23H22FN7O3

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S8167

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AMG 337

>  <Synonyms> (2,975)
N/A

>  <Target> (2,975)
c-Met

>  <Form> (2,975)
Free Base

>  <CAS> (2,975)
1173699-31-4

>  <URL> (2,975)
http://www.selleckchem.com/products/amg-337.html

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ZM241385.cdx
csChFnd80/03291913072D

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2976

>  <Formula> (2,976)
C16H15N7O2

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337.336

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S8105

>  <Name> (2,976)
ZM241385

>  <Synonyms> (2,976)
N/A
N/A

>  <Target> (2,976)
Adenosine Receptor

>  <Form> (2,976)
Free Base

>  <CAS> (2,976)
139180-30-6

>  <URL> (2,976)
http://www.selleckchem.com/products/zm241385.html

$$$$
SKF96365.cdx
csChFnd80/03291913072D

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2977

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C22H27ClN2O3

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402.91438

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S7999

>  <Name> (2,977)
SKF96365

>  <Synonyms> (2,977)
N/A

>  <Target> (2,977)
Calcium Channel

>  <Form> (2,977)
Hydrochloride

>  <CAS> (2,977)
130495-35-1

>  <URL> (2,977)
http://www.selleckchem.com/products/skf96365.html

$$$$
S4600 Benzyl alcohol.cdx
csChFnd80/03291913072D

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2978

>  <Formula> (2,978)
C7H8O

>  <MolWeight> (2,978)
108.13782

>  <Cat> (2,978)
S4600

>  <Name> (2,978)
Benzyl alcohol

>  <Synonyms> (2,978)
Phenylmethanol, Benzenemethanol, Phenylcarbinol, Benzoyl alcohol

>  <Target> (2,978)
Others

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Free Base

>  <CAS> (2,978)
100-51-6

>  <URL> (2,978)
http://www.selleckchem.com/products/benzyl-alcohol.html

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csChFnd80/03291913072D

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2979

>  <Formula> (2,979)
C14H12O2

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212.24388

>  <Cat> (2,979)
S4599

>  <Name> (2,979)
Benzyl benzoate

>  <Synonyms> (2,979)
Ascabiol, Novoscabin, Scabitox, Benzoic acid benzyl ester

>  <Target> (2,979)
Others

>  <Form> (2,979)
Free Base

>  <CAS> (2,979)
120-51-4

>  <URL> (2,979)
http://www.selleckchem.com/products/benzyl-benzoate.html

$$$$
Sisomicin sulfate.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,980)
2980

>  <Formula> (2,980)
C38H84N10O34S5

>  <MolWeight> (2,980)
1385.44516

>  <Cat> (2,980)
S4540

>  <Name> (2,980)
Sisomicin sulfate

>  <Synonyms> (2,980)
N/A

>  <Target> (2,980)
Antifection

>  <Form> (2,980)
2.5Sulfate

>  <CAS> (2,980)
53179-09-2

>  <URL> (2,980)
http://www.selleckchem.com/products/sisomicin-sulfate.html

$$$$
NQDI-1.cdx
csChFnd80/03291913072D

 24 27  0  0  0  0  0  0  0  0999 V2000
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 15 20  1  0  0  0  0
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M  END
>  <Mol_ID> (2,981)
2981

>  <Formula> (2,981)
C19H13NO4

>  <MolWeight> (2,981)
319.31082

>  <Cat> (2,981)
S8289

>  <Name> (2,981)
NQDI-1

>  <Synonyms> (2,981)
N/A

>  <Target> (2,981)
Caspase

>  <Form> (2,981)
Free Base

>  <CAS> (2,981)
175026-96-7

>  <URL> (2,981)
http://www.selleckchem.com/products/nqdi-1.html

$$$$
S4592 SBE-¦Â-CD.cdx
csChFnd80/03291913072D

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   13.0750    2.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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A   96
n
M  END
>  <Mol_ID> (2,982)
2982

>  <Formula> (2,982)
C50H82Na2O41RS2

>  <MolWeight> (2,982)
1449.27102

>  <Cat> (2,982)
S4592

>  <Name> (2,982)
Captisol (SBE-¦Â-CD)

>  <Synonyms> (2,982)
Sulfobutylether-¦Â-Cyclodextrin

>  <Target> (2,982)
Others

>  <Form> (2,982)
Free Base

>  <CAS> (2,982)
182410-00-0

>  <URL> (2,982)
http://www.selleckchem.com/products/sbe-b-cd.html

$$$$
Tubercidin.cdx
csChFnd80/03291913072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2566    6.3643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (2,983)
2983

>  <Formula> (2,983)
C11H14N4O4

>  <MolWeight> (2,983)
266.25326

>  <Cat> (2,983)
S8095

>  <Name> (2,983)
Tubercidin

>  <Synonyms> (2,983)
7-deaza-adenosine

>  <Target> (2,983)
DNA/RNA Synthesis

>  <Form> (2,983)
Free Base

>  <CAS> (2,983)
69-33-0

>  <URL> (2,983)
http://www.selleckchem.com/products/tubercidin.html

$$$$
L755507.cdx
csChFnd80/03291913072D

 41 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,984)
2984

>  <Formula> (2,984)
C30H40N4O6S

>  <MolWeight> (2,984)
584.7268

>  <Cat> (2,984)
S7974

>  <Name> (2,984)
L755507

>  <Synonyms> (2,984)
N/A

>  <Target> (2,984)
Adrenergic Receptor

>  <Form> (2,984)
Free Base

>  <CAS> (2,984)
159182-43-1

>  <URL> (2,984)
http://www.selleckchem.com/products/l755507.html

$$$$
S4582 Eflornithine  hydrochloride  hydrate.cdx
csChFnd80/03291913072D

 14 11  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,985)
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>  <Formula> (2,985)
C6H15ClF2N2O3

>  <MolWeight> (2,985)
236.6447064

>  <Cat> (2,985)
S4582

>  <Name> (2,985)
Eflornithine hydrochloride hydrate

>  <Synonyms> (2,985)
Difluoromethylornithine hydrochloride hydrate

>  <Target> (2,985)
Decarboxylase

>  <Form> (2,985)
hydrochloride hydrate

>  <CAS> (2,985)
96020-91-6

>  <URL> (2,985)
http://www.selleckchem.com/products/eflornithine-hydrochloride-hydrate.html

$$$$
S4605 Folic acid.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,986)
2986

>  <Formula> (2,986)
C19H19N7O6

>  <MolWeight> (2,986)
441.39746

>  <Cat> (2,986)
S4605

>  <Name> (2,986)
Folic acid

>  <Synonyms> (2,986)
Folacin, Vitamin B9, Vitamin M, Pteroylglutamic acid, Folate

>  <Target> (2,986)
Vitamin

>  <Form> (2,986)
Free Base

>  <CAS> (2,986)
59-30-3

>  <URL> (2,986)
http://www.selleckchem.com/products/folic-acid.html

$$$$
Kobe0065.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,987)
2987

>  <Formula> (2,987)
C15H11ClF3N5O4S

>  <MolWeight> (2,987)
449.7921496

>  <Cat> (2,987)
S8303

>  <Name> (2,987)
Kobe0065

>  <Synonyms> (2,987)
N/A

>  <Target> (2,987)
Rho

>  <Form> (2,987)
Free Base

>  <CAS> (2,987)
436133-68-5

>  <URL> (2,987)
http://www.selleckchem.com/products/kobe0065.html

$$$$
MK-886 (L-663,536).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,988)
2988

>  <Formula> (2,988)
C27H34ClNO2S

>  <MolWeight> (2,988)
472.08236

>  <Cat> (2,988)
S8236

>  <Name> (2,988)
MK-886 (L-663,536)

>  <Synonyms> (2,988)
L-663536

>  <Target> (2,988)
Lipoxygenase

>  <Form> (2,988)
Free Base

>  <CAS> (2,988)
118414-82-7

>  <URL> (2,988)
http://www.selleckchem.com/products/mk-886-l-663-536.html

$$$$
Olmutinib (HM61713, BI 1482694).cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,989)
2989

>  <Formula> (2,989)
C26H26N6O2S

>  <MolWeight> (2,989)
486.58864

>  <Cat> (2,989)
S8294

>  <Name> (2,989)
Olmutinib (HM61713, BI 1482694)

>  <Synonyms> (2,989)
BI 1482694, HM61713, HM71224

>  <Target> (2,989)
EGFR

>  <Form> (2,989)
Free Base

>  <CAS> (2,989)
1353550-13-6

>  <URL> (2,989)
http://www.selleckchem.com/products/olmutinib-hm61713-bi-1482694.html

$$$$
FOMEPIZOLE (fomepizole).cdx
csChFnd80/03291913072D

  6  6  0  0  0  0  0  0  0  0999 V2000
    0.8780    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0  0  0  0
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M  END
>  <Mol_ID> (2,990)
2990

>  <Formula> (2,990)
C4H6N2

>  <MolWeight> (2,990)
82.10384

>  <Cat> (2,990)
S1717

>  <Name> (2,990)
Fomepizole (Antizol)

>  <Synonyms> (2,990)
4-methylpyrazole, Antizol, Antizol-Vet

>  <Target> (2,990)
5-alpha Reductase

>  <Form> (2,990)
Free Base

>  <CAS> (2,990)
7554-65-6

>  <URL> (2,990)
http://www.selleckchem.com/products/Fomepizole(Antizol).html

$$$$
S4606 Glutathione.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,991)
2991

>  <Formula> (2,991)
C10H17N3O6S

>  <MolWeight> (2,991)
307.32348

>  <Cat> (2,991)
S4606

>  <Name> (2,991)
Glutathione

>  <Synonyms> (2,991)
Isethion, Glutathion, Tathion

>  <Target> (2,991)
Others

>  <Form> (2,991)
Free Base

>  <CAS> (2,991)
70-18-8

>  <URL> (2,991)
http://www.selleckchem.com/products/glutathione.html

$$$$
IMR-1.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,992)
2992

>  <Formula> (2,992)
C15H15NO5S2

>  <MolWeight> (2,992)
353.4133

>  <Cat> (2,992)
S8280

>  <Name> (2,992)
IMR-1

>  <Synonyms> (2,992)
N/A

>  <Target> (2,992)
Gamma-secretase

>  <Form> (2,992)
Free Base

>  <CAS> (2,992)
310456-65-6

>  <URL> (2,992)
http://www.selleckchem.com/products/imr-1.html

$$$$
IQ-1.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,993)
2993

>  <Formula> (2,993)
C21H22N4O2

>  <MolWeight> (2,993)
362.42498

>  <Cat> (2,993)
S8248

>  <Name> (2,993)
IQ-1

>  <Synonyms> (2,993)
N/A

>  <Target> (2,993)
Wnt/beta-catenin

>  <Form> (2,993)
Free Base

>  <CAS> (2,993)
331001-62-8

>  <URL> (2,993)
http://www.selleckchem.com/products/iq-1.html

$$$$
5-Iodotubercidin.cdx
csChFnd80/03291913072D

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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (2,994)
2994

>  <Formula> (2,994)
C11H13IN4O4

>  <MolWeight> (2,994)
392.14979

>  <Cat> (2,994)
S8314

>  <Name> (2,994)
5-Iodotubercidin

>  <Synonyms> (2,994)
NSC 113939, 5-ITu

>  <Target> (2,994)
Adenosine Receptor

>  <Form> (2,994)
Free Base

>  <CAS> (2,994)
24386-93-4

>  <URL> (2,994)
http://www.selleckchem.com/products/5-iodotubercidin.html

$$$$
RS-1.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (2,995)
2995

>  <Formula> (2,995)
C20H16Br2N2O3S

>  <MolWeight> (2,995)
524.22564

>  <Cat> (2,995)
S8234

>  <Name> (2,995)
RS-1

>  <Synonyms> (2,995)
N/A

>  <Target> (2,995)
Others

>  <Form> (2,995)
Free Base

>  <CAS> (2,995)
312756-74-4

>  <URL> (2,995)
http://www.selleckchem.com/products/rs-1.html

$$$$
S4694 Alosetron Hydrochloride.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,996)
2996

>  <Formula> (2,996)
C17H19ClN4O

>  <MolWeight> (2,996)
330.81196

>  <Cat> (2,996)
S4694

>  <Name> (2,996)
Alosetron Hydrochloride

>  <Synonyms> (2,996)
GR 68755C, GR 68755, GR 68755X, Lotronex, GR-68755, GR68755

>  <Target> (2,996)
5-HT Receptor

>  <Form> (2,996)
hydrochloride

>  <CAS> (2,996)
122852-69-1

>  <URL> (2,996)
http://www.selleckchem.com/products/alosetron-hydrochloride.html

$$$$
S4654 Netupitant.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,997)
2997

>  <Formula> (2,997)
C30H32F6N4O

>  <MolWeight> (2,997)
578.5916992

>  <Cat> (2,997)
S4654

>  <Name> (2,997)
Netupitant

>  <Synonyms> (2,997)
CID6451149, CID 6451149, CID-6451149

>  <Target> (2,997)
Substance P

>  <Form> (2,997)
Free Base

>  <CAS> (2,997)
290297-26-6

>  <URL> (2,997)
http://www.selleckchem.com/products/netupitant.html

$$$$
S4695 D panthenol.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (2,998)
2998

>  <Formula> (2,998)
C9H19NO4

>  <MolWeight> (2,998)
205.25146

>  <Cat> (2,998)
S4695

>  <Name> (2,998)
D panthenol

>  <Synonyms> (2,998)
Dexpanthenol, D-Panthenol, Pantothenol, Ilopan, D-Pantothenyl alcohol

>  <Target> (2,998)
Vitamin

>  <Form> (2,998)
Free Base

>  <CAS> (2,998)
81-13-0

>  <URL> (2,998)
http://www.selleckchem.com/products/d-panthenol.html

$$$$
TRx0237 (LMTX).cdx
csChFnd80/03291913072D

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 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,999)
2999

>  <Formula> (2,999)
C18H27N3O6S3

>  <MolWeight> (2,999)
477.61848

>  <Cat> (2,999)
S7762

>  <Name> (2,999)
TRx0237 (LMTX) mesylate

>  <Synonyms> (2,999)
N/A

>  <Target> (2,999)
Microtubule Associated

>  <Form> (2,999)
Dimesylate

>  <CAS> (2,999)
1236208-20-0

>  <URL> (2,999)
http://www.selleckchem.com/products/trx0237-lmtx.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/03291913072D

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  5 10  1  0  0  0  0
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 11 15  1  0  0  0  0
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 28 29  1  0  0  0  0
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M  END
>  <Mol_ID> (3,000)
3000

>  <Formula> (3,000)
C29H50O2

>  <MolWeight> (3,000)
430.7061

>  <Cat> (3,000)
S4686

>  <Name> (3,000)
Vitamin E

>  <Synonyms> (3,000)
	Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (3,000)
COX,VEGFR

>  <Form> (3,000)
Free Base

>  <CAS> (3,000)
21590

>  <URL> (3,000)
http://www.selleckchem.com/products/vitamin-e.html

$$$$
S4671 Cefradine.cdx
csChFnd80/03291913072D

 25 27  0  0  0  0  0  0  0  0999 V2000
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  1  4  1  0  0  0  0
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M  END
>  <Mol_ID> (3,001)
3001

>  <Formula> (3,001)
C16H19N3O4S

>  <MolWeight> (3,001)
349.40476

>  <Cat> (3,001)
S4671

>  <Name> (3,001)
Cefradine

>  <Synonyms> (3,001)
Cephradine, Sefril, Anspor, Cephradin, Velosef

>  <Target> (3,001)
Antifection

>  <Form> (3,001)
Free Base

>  <CAS> (3,001)
38821-53-3

>  <URL> (3,001)
http://www.selleckchem.com/products/cefradine.html

$$$$
CCF642.cdx
csChFnd80/03291913072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  2  0  0  0  0
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M  END
>  <Mol_ID> (3,002)
3002

>  <Formula> (3,002)
C15H10N2O4S3

>  <MolWeight> (3,002)
378.4459

>  <Cat> (3,002)
S8281

>  <Name> (3,002)
CCF642

>  <Synonyms> (3,002)
AC1LYELL

>  <Target> (3,002)
Thioredoxin

>  <Form> (3,002)
Free Base

>  <CAS> (3,002)
346640-08-2

>  <URL> (3,002)
http://www.selleckchem.com/products/ccf642.html

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/03291913072D

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 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 32 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (3,003)
3003

>  <Formula> (3,003)
C26H27F4N3O7

>  <MolWeight> (3,003)
569.5020928

>  <Cat> (3,003)
S7775

>  <Name> (3,003)
Emricasan (IDN-6556, PF-03491390)

>  <Synonyms> (3,003)
IDN-6556, PF 03491390, PF-03491390

>  <Target> (3,003)
Caspase

>  <Form> (3,003)
Free Base

>  <CAS> (3,003)
254750-02-2

>  <URL> (3,003)
http://www.selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

$$$$
Kanamycin sulfate.cdx
csChFnd80/03291913072D

 40 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.3451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    5.9451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    5.2451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    5.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.3451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    8.0451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    8.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    5.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    5.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    7.3427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    8.0427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6911    5.2427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6911    8.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.2427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3284    5.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3284    7.3427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1159    8.0427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    9.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.7427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    8.0403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    3.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    5.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4408    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  1  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
  6 22  1  1  0  0  0
  2 23  1  1  0  0  0
 16 24  1  1  0  0  0
 20 25  1  1  0  0  0
 18 26  1  1  0  0  0
  1 27  1  6  0  0  0
  5 28  1  6  0  0  0
  3 29  1  6  0  0  0
  9 30  1  6  0  0  0
 19 31  1  6  0  0  0
 21 32  1  6  0  0  0
 26 33  1  0  0  0  0
 29 34  1  0  0  0  0
 13 35  1  6  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
M  END
>  <Mol_ID> (3,004)
3004

>  <Formula> (3,004)
C18H38N4O15S

>  <MolWeight> (3,004)
582.57712

>  <Cat> (3,004)
S2315

>  <Name> (3,004)
Kanamycin sulfate

>  <Synonyms> (3,004)
Kanamycin monosulfate

>  <Target> (3,004)
Antifection

>  <Form> (3,004)
sulfate

>  <CAS> (3,004)
25389-94-0

>  <URL> (3,004)
http://www.selleckchem.com/products/Kanamycin-sulfate(Kantrex).html

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/03291913072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  1 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,005)
3005

>  <Formula> (3,005)
C15H10O4

>  <MolWeight> (3,005)
254.2375

>  <Cat> (3,005)
S8319

>  <Name> (3,005)
7,8-Dihydroxyflavone

>  <Synonyms> (3,005)
7,8-DHF

>  <Target> (3,005)
Trk receptor

>  <Form> (3,005)
Free Base

>  <CAS> (3,005)
38183-03-8

>  <URL> (3,005)
http://www.selleckchem.com/products/7-8-dihydroxyflavone.html

$$$$
Polymyxin B sulphate.cdx
csChFnd80/03291913072D

 90 90  0  0  0  0  0  0  0  0999 V2000
   24.8282   11.5455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8182   12.5355    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   27.2182   12.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2081   11.5455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6081   11.5455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   30.5981   10.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5981    9.1556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5880    8.1656    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   31.5880    6.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4282   11.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4383   10.5556    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   25.2843   13.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8943   12.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0718   14.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0718   15.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8594   16.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6470   15.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6470   14.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8594   13.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7521   13.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1420   12.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1420   14.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3502   14.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9338   14.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8870   11.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8770    8.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9838    7.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2727    8.3841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7962    6.0681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5981    5.7757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5981    4.3757    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   31.9504    4.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6081    3.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3127    2.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6650    2.2987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2081    3.3857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1420    2.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2182    2.3958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   25.8182    2.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7521    1.1068    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   26.9028    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1353    0.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8282    3.3857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2843    1.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4759    3.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7759    4.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7860    5.9505    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.7860    7.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5735    5.2505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    5.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    5.2505    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   19.3653    7.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    5.9480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    3.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    3.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    1.7602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    5.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    5.9456    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7364    3.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    5.2480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    7.3407    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3200    8.0383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    8.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.2480    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1117    7.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.9456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    3.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.7529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.8505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9432    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    5.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7759    8.3404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4970    7.8844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1127   10.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0732   10.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7476   10.4950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2240   14.2435    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6240   14.2435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8240   14.2435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2240   15.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2240   12.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
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HDAC

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Akt

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1386874-06-1

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>  <Mol_ID> (3,011)
3011

>  <Formula> (3,011)
C18H19BrN2S

>  <MolWeight> (3,011)
375.32586

>  <Cat> (3,011)
S8284

>  <Name> (3,011)
Fatostatin

>  <Synonyms> (3,011)
Fatostatin A

>  <Target> (3,011)
Others

>  <Form> (3,011)
hydrobromide

>  <CAS> (3,011)
298197-04-3

>  <URL> (3,011)
http://www.selleckchem.com/products/fatostatin.html

$$$$
Selonsertib (GS-4997).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,012)
3012

>  <Formula> (3,012)
C24H24FN7O

>  <MolWeight> (3,012)
445.4920632

>  <Cat> (3,012)
S8292

>  <Name> (3,012)
Selonsertib (GS-4997)

>  <Synonyms> (3,012)
N/A

>  <Target> (3,012)
Caspase

>  <Form> (3,012)
Free Base

>  <CAS> (3,012)
1448428-04-3

>  <URL> (3,012)
http://www.selleckchem.com/products/selonsertib-gs-4997.html

$$$$
S4706 Eugenol.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,013)
3013

>  <Formula> (3,013)
C10H12O2

>  <MolWeight> (3,013)
164.20108

>  <Cat> (3,013)
S4706

>  <Name> (3,013)
Eugenol

>  <Synonyms> (3,013)
4-Allyl-2-methoxyphenol, 4-Allylguaiacol, Eugenic acid, Allylguaiacol

>  <Target> (3,013)
Others

>  <Form> (3,013)
Free Base

>  <CAS> (3,013)
97-53-0

>  <URL> (3,013)
http://www.selleckchem.com/products/eugenol.html

$$$$
ÐÂ½¨ CS ChemDraw Drawing.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,014)
3014

>  <Formula> (3,014)
C23H22N4O3S2

>  <MolWeight> (3,014)
466.57578

>  <Cat> (3,014)
S8299

>  <Name> (3,014)
HA15

>  <Synonyms> (3,014)
N/A

>  <Target> (3,014)
Others

>  <Form> (3,014)
Free Base

>  <CAS> (3,014)
1609402-14-3

>  <URL> (3,014)
http://www.selleckchem.com/products/ha15.html

$$$$
Epoxomicin.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,015)
3015

>  <Formula> (3,015)
C28H50N4O7

>  <MolWeight> (3,015)
554.7192

>  <Cat> (3,015)
S7038

>  <Name> (3,015)
Epoxomicin (BU-4061T)

>  <Synonyms> (3,015)
N/A

>  <Target> (3,015)
Proteasome

>  <Form> (3,015)
Free Base

>  <CAS> (3,015)
134381-21-8

>  <URL> (3,015)
http://www.selleckchem.com/products/epoxomicin-bu-4061t.html

$$$$

csChFnd80/03291913072D

  1  0  0  0  0  0  0  0  0  0999 V2000
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A    1
No structure
M  END
>  <Mol_ID> (3,016)
3016

>  <Formula> (3,016)
R

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S7377

>  <Name> (3,016)
Aprotinin

>  <Synonyms> (3,016)
N/A

>  <Target> (3,016)
Serine Protease

>  <CAS> (3,016)
9087-70-1

>  <URL> (3,016)
http://www.selleckchem.com/products/aprotinin.html

$$$$
Saccharin 1-methylimidazole (SMI).cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,017)
3017

>  <Formula> (3,017)
C11H11N3O3S

>  <MolWeight> (3,017)
265.28834

>  <Cat> (3,017)
S8326

>  <Name> (3,017)
Saccharin 1-methylimidazole (SMI)

>  <Synonyms> (3,017)
N/A

>  <Target> (3,017)
DNA/RNA Synthesis

>  <Form> (3,017)
Free Base

>  <CAS> (3,017)
482333-74-4

>  <URL> (3,017)
http://www.selleckchem.com/products/saccharin-1-methylimidazole-smi.html

$$$$
PRIMA-1.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,018)
3018

>  <Formula> (3,018)
C9H15NO3

>  <MolWeight> (3,018)
185.2203

>  <Cat> (3,018)
S7723

>  <Name> (3,018)
PRIMA-1

>  <Synonyms> (3,018)
2,2-Bis(hydroxymethyl)-3-quinuclidinone

>  <Target> (3,018)
p53

>  <Form> (3,018)
Free Base

>  <CAS> (3,018)
5608-24-2

>  <URL> (3,018)
http://www.selleckchem.com/products/prima-1.html

$$$$
SQ22536.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,019)
3019

>  <Formula> (3,019)
C9H11N5O

>  <MolWeight> (3,019)
205.21654

>  <Cat> (3,019)
S8283

>  <Name> (3,019)
SQ22536

>  <Synonyms> (3,019)
9-(tetrahydrofuran-2-yl)-9h-purin-6-amine

>  <Target> (3,019)
cAMP

>  <Form> (3,019)
Free Base

>  <CAS> (3,019)
17318-31-9

>  <URL> (3,019)
http://www.selleckchem.com/products/sq22536.html

$$$$
LY333531.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,020)
3020

>  <Formula> (3,020)
C28H29ClN4O3

>  <MolWeight> (3,020)
505.00786

>  <Cat> (3,020)
S7663

>  <Name> (3,020)
LY333531 HCl

>  <Synonyms> (3,020)
Ruboxistaurin

>  <Target> (3,020)
PKC

>  <Form> (3,020)
hydrochloride

>  <CAS> (3,020)
169939-93-9

>  <URL> (3,020)
http://www.selleckchem.com/products/ly333531.html

$$$$
FRAX486.cdx
csChFnd80/03291913072D

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PAK

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Free Base

>  <CAS> (3,021)
1232030-35-1

>  <URL> (3,021)
http://www.selleckchem.com/products/frax486.html

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NSC87877

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sodium salt

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56932-43-5

>  <URL> (3,022)
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148-82-3

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>  <Name> (3,024)
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521984-48-5

>  <URL> (3,024)
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  5  1  2  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  6  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22  8  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 30  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,025)
3025

>  <Formula> (3,025)
C24H24F5N5O

>  <MolWeight> (3,025)
493.472276

>  <Cat> (3,025)
S8200

>  <Name> (3,025)
MK-4101

>  <Synonyms> (3,025)
N/A

>  <Target> (3,025)
Hedgehog/Smoothened

>  <Form> (3,025)
Free Base

>  <CAS> (3,025)
935273-79-3

>  <URL> (3,025)
http://www.selleckchem.com/products/mk-4101.html

$$$$
VO-Ohpic.cdx
csChFnd80/03291913072D

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.4584    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6709    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8833    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8833    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6709    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3082    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3082    3.5000    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7330    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7330    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9455    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1579    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1579    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4440    5.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   12.7324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 14 21  2  0  0  0  0
 17 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,026)
3026

>  <Formula> (3,026)
C12H15N2O11V

>  <MolWeight> (3,026)
414.1958

>  <Cat> (3,026)
S8174

>  <Name> (3,026)
VO-Ohpic trihydrate

>  <Synonyms> (3,026)
N/A

>  <Target> (3,026)
Others

>  <Form> (3,026)
trihydrate

>  <CAS> (3,026)
476310-60-8

>  <URL> (3,026)
http://www.selleckchem.com/products/vo-ohpic.html

$$$$
S4704 D-(+)-Cellobiose.cdx
csChFnd80/03291913072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.1192    2.7611    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    1.9088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1192    1.0677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8709    1.0677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0349    1.9088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8709    2.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349    2.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192    2.0659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192    3.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352    4.6041    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0160    3.7519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1352    2.9108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8868    2.9108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0509    3.7519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8868    4.6041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0509    4.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8868    1.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352    3.9089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352    5.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714    5.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555    3.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  3  4  1  1  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  1  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13  8  1  0  0  0  0
 21 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  CFW   2 BOND_GSTEREO 5
M  CFW  13 BOND_GSTEREO 5
M  END
>  <Mol_ID> (3,027)
3027

>  <Formula> (3,027)
C12H22O11

>  <MolWeight> (3,027)
342.29648

>  <Cat> (3,027)
S4704

>  <Name> (3,027)
D-(+)-Cellobiose

>  <Synonyms> (3,027)
Cellobiose|Cellose|Beta-Cellobiose|D-Cellobiose

>  <Target> (3,027)
Others

>  <Form> (3,027)
Free Base

>  <CAS> (3,027)
528-50-7

>  <URL> (3,027)
http://www.selleckchem.com/products/d-cellobiose.html

$$$$
S4721 L-Glutamic acid monosodium salt.cdx
csChFnd80/03291913072D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,028)
3028

>  <Formula> (3,028)
C5H8NNaO4

>  <MolWeight> (3,028)
169.11109

>  <Cat> (3,028)
S4721

>  <Name> (3,028)
L-Glutamic acid monosodium salt

>  <Synonyms> (3,028)
Monosodium glutamate|MSG

>  <Target> (3,028)
Others

>  <Form> (3,028)
sodium salt

>  <CAS> (3,028)
142-47-2

>  <URL> (3,028)
http://www.selleckchem.com/products/l-glutamic-acid-monosodium-salt.html

$$$$
S4712 Diethylmaleate.cdx
csChFnd80/03291913072D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,029)
3029

>  <Formula> (3,029)
C8H12O4

>  <MolWeight> (3,029)
172.17848

>  <Cat> (3,029)
S4712

>  <Name> (3,029)
Diethylmaleate

>  <Target> (3,029)
Others

>  <Form> (3,029)
Free Base

>  <CAS> (3,029)
141-05-9

>  <URL> (3,029)
http://www.selleckchem.com/products/diethylmaleate.html

$$$$
BI-9564.cdx
csChFnd80/03291913072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,030)
3030

>  <Formula> (3,030)
C20H23N3O3

>  <MolWeight> (3,030)
353.41492

>  <Cat> (3,030)
S8113

>  <Name> (3,030)
BI-9564

>  <Synonyms> (3,030)
N/A

>  <Target> (3,030)
Epigenetic Reader Domain

>  <Form> (3,030)
Free Base

>  <CAS> (3,030)
1883429-22-8

>  <URL> (3,030)
http://www.selleckchem.com/products/bi-9564.html

$$$$
EAI045.cdx
csChFnd80/03291913072D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,031)
3031

>  <Formula> (3,031)
C19H14FN3O3S

>  <MolWeight> (3,031)
383.3961632

>  <Cat> (3,031)
S8242

>  <Name> (3,031)
EAI045

>  <Synonyms> (3,031)
N/A

>  <Target> (3,031)
EGFR

>  <Form> (3,031)
Free Base

>  <CAS> (3,031)
1942114-09-1

>  <URL> (3,031)
http://www.selleckchem.com/products/eai045.html

$$$$
ATI-2341.cdx
csChFnd80/03291913072D

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1228585-88-3

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>  <Target> (3,036)
PI3K

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Free Base

>  <CAS> (3,036)
1620576-64-8

>  <URL> (3,036)
http://www.selleckchem.com/products/azd8835.html

$$$$
Necrosulfonamide.cdx
csChFnd80/03291913072D

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3037

>  <Formula> (3,037)
C18H15N5O6S2

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>  <Name> (3,037)
Necrosulfonamide

>  <Synonyms> (3,037)
N/A

>  <Target> (3,037)
Others

>  <Form> (3,037)
Free Base

>  <CAS> (3,037)
1360614-48-7

>  <URL> (3,037)
http://www.selleckchem.com/products/necrosulfonamide.html

$$$$
BAY-61-3606.cdx
csChFnd80/03291913072D

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>  <Formula> (3,038)
C20H20Cl2N6O3

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463.3172

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>  <Name> (3,038)
BAY-61-3606

>  <Synonyms> (3,038)
N/A

>  <Target> (3,038)
Syk

>  <Form> (3,038)
dihydrochloride

>  <CAS> (3,038)
648903-57-5

>  <URL> (3,038)
http://www.selleckchem.com/products/bay-61-3606.html

$$$$
RK-33.cdx
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3039

>  <Formula> (3,039)
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RK-33

>  <Synonyms> (3,039)
N/A

>  <Target> (3,039)
DNA/RNA Synthesis

>  <Form> (3,039)
Free Base

>  <CAS> (3,039)
1070773-09-9

>  <URL> (3,039)
http://www.selleckchem.com/products/rk-33.html

$$$$
WNK463.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,040)
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>  <Formula> (3,040)
C21H24F3N7O2

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>  <Cat> (3,040)
S8358

>  <Name> (3,040)
WNK463

>  <Synonyms> (3,040)
N/A

>  <Target> (3,040)
Others

>  <Form> (3,040)
Free Base

>  <CAS> (3,040)
2012607-27-9

>  <URL> (3,040)
http://www.selleckchem.com/products/wnk463.html

$$$$
LOXO-101.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,041)
3041

>  <Formula> (3,041)
C21H24F2N6O6S

>  <MolWeight> (3,041)
526.5136664

>  <Cat> (3,041)
S7960

>  <Name> (3,041)
LOXO-101(sulfate)

>  <Synonyms> (3,041)
N/A

>  <Target> (3,041)
Trk receptor

>  <Form> (3,041)
sulfate

>  <CAS> (3,041)
1223405-08-0

>  <URL> (3,041)
http://www.selleckchem.com/products/loxo-101.html

$$$$
CeMMEC13.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,042)
3042

>  <Formula> (3,042)
C19H16N2O4

>  <MolWeight> (3,042)
336.34134

>  <Cat> (3,042)
S8329

>  <Name> (3,042)
CeMMEC13

>  <Synonyms> (3,042)
N/A

>  <Target> (3,042)
Others

>  <Form> (3,042)
Free Base

>  <CAS> (3,042)
1790895-25-8

>  <URL> (3,042)
http://www.selleckchem.com/products/cemmec13.html

$$$$
RHPS4.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,043)
3043

>  <Formula> (3,043)
C23H20F2N2O4S

>  <MolWeight> (3,043)
458.4777064

>  <Cat> (3,043)
S8118

>  <Name> (3,043)
RHPS 4 methosulfate

>  <Synonyms> (3,043)
NSC714187

>  <Target> (3,043)
Telomerase

>  <Form> (3,043)
methyl sulfate

>  <CAS> (3,043)
390362-78-4

>  <URL> (3,043)
http://www.selleckchem.com/products/rhps4-nsc714187.html

$$$$
APS-2-79.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,047)
3047

>  <Formula> (3,047)
C21H30Cl2N2O3

>  <MolWeight> (3,047)
429.3805

>  <Cat> (3,047)
S8324

>  <Name> (3,047)
ZK756326 2HCl

>  <Synonyms> (3,047)
N/A

>  <Target> (3,047)
CXCR

>  <Form> (3,047)
Dihydrochloride

>  <CAS> (3,047)
874911-96-3

>  <URL> (3,047)
http://www.selleckchem.com/products/zk756326.html

$$$$
BMS-911543.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,048)
3048

>  <Formula> (3,048)
C23H28N8O

>  <MolWeight> (3,048)
432.52142

>  <Cat> (3,048)
S7144

>  <Name> (3,048)
BMS-911543

>  <Synonyms> (3,048)
N/A

>  <Target> (3,048)
JAK

>  <Form> (3,048)
Free Base

>  <CAS> (3,048)
1271022-90-2

>  <URL> (3,048)
http://www.selleckchem.com/products/bms-911543.html

$$$$
LLY507.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,049)
3049

>  <Formula> (3,049)
C36H42N6O

>  <MolWeight> (3,049)
574.75828

>  <Cat> (3,049)
S7575

>  <Name> (3,049)
LLY-507

>  <Synonyms> (3,049)
N/A

>  <Target> (3,049)
Histone Methyltransferase

>  <Form> (3,049)
Free Base

>  <CAS> (3,049)
1793053-37-8

>  <URL> (3,049)
http://www.selleckchem.com/products/lly-507.html

$$$$
Deguelin.cdx
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>  <Mol_ID> (3,050)
3050

>  <Formula> (3,050)
C23H22O6

>  <MolWeight> (3,050)
394.41718

>  <Cat> (3,050)
S8132

>  <Name> (3,050)
Deguelin

>  <Synonyms> (3,050)
(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (3,050)
Akt

>  <Form> (3,050)
Free Base

>  <CAS> (3,050)
522-17-8

>  <URL> (3,050)
http://www.selleckchem.com/products/deguelin.html

$$$$
S4700 4-Aminobutyric acid.cdx
csChFnd80/03291913072D

  7  6  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (3,051)
3051

>  <Formula> (3,051)
C4H9NO2

>  <MolWeight> (3,051)
103.11976

>  <Cat> (3,051)
S4700

>  <Name> (3,051)
4-Aminobutyric acid

>  <Synonyms> (3,051)
4-Aminobutanoic acid, GABA, Gamma-aminobutyric acid, Piperidic acid

>  <Target> (3,051)
GABA Receptor

>  <Form> (3,051)
Free Base

>  <CAS> (3,051)
20791

>  <URL> (3,051)
http://www.selleckchem.com/products/4-aminobutyric-acid.html

$$$$
S4702 Sarcosine.cdx
csChFnd80/03291913072D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (3,052)
3052

>  <Formula> (3,052)
C3H7NO2

>  <MolWeight> (3,052)
89.09318

>  <Cat> (3,052)
S4702

>  <Name> (3,052)
Sarcosine

>  <Synonyms> (3,052)
N-methylglycine, Sarcosinic acid, Methylaminoacetic acid, Methylglycine

>  <Target> (3,052)
NMDAR

>  <Form> (3,052)
Free Base

>  <CAS> (3,052)
107-97-1

>  <URL> (3,052)
http://www.selleckchem.com/products/sarcosine.html

$$$$
S4703 Choline bitartrate.cdx
csChFnd80/03291913072D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.0278    0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8153    1.5102    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.2402    1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6029    2.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5153    2.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1153    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4526    0.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,053)
3053

>  <Formula> (3,053)
C9H19NO7

>  <MolWeight> (3,053)
253.24966

>  <Cat> (3,053)
S4703

>  <Name> (3,053)
Choline bitartrate

>  <Synonyms> (3,053)
2-hydroxyethyl(trimethyl)azanium;2,3,4-trihydroxy-4-oxobutanoate

>  <Target> (3,053)
Others

>  <Form> (3,053)
tartrate

>  <CAS> (3,053)
87-67-2

>  <URL> (3,053)
http://www.selleckchem.com/products/choline-bitartrate.html

$$$$
S4707 Oleic Acid.cdx
csChFnd80/03291913072D

 20 19  0  0  0  0  0  0  0  0999 V2000
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,054)
3054

>  <Formula> (3,054)
C18H34O2

>  <MolWeight> (3,054)
282.46136

>  <Cat> (3,054)
S4707

>  <Name> (3,054)
Oleic Acid

>  <Synonyms> (3,054)
Oleate, 9-Octadecenoic Acid, Elaidoic acid

>  <Target> (3,054)
Others

>  <Form> (3,054)
Free Base

>  <CAS> (3,054)
112-80-1

>  <URL> (3,054)
http://www.selleckchem.com/products/oleic-acid.html

$$$$
S4709 Latanoprost.cdx
csChFnd80/03291913072D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.2373    7.3057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4598    6.1253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3483    8.4038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    6.4739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9670    4.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892    7.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173    9.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3356    6.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507    4.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356    6.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    3.3023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415    3.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814    2.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7487    1.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1324    1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6267    0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9916    2.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6356    9.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6356    7.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0794    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4215    2.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0356    9.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9835    1.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356   11.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (3,055)
3055

>  <Formula> (3,055)
C26H40O5

>  <MolWeight> (3,055)
432.5928

>  <Cat> (3,055)
S4709

>  <Name> (3,055)
Latanoprost

>  <Synonyms> (3,055)
Xalatan, PhXA41, PHXA-41

>  <Target> (3,055)
GPR

>  <Form> (3,055)
Free Base

>  <CAS> (3,055)
130209-82-4

>  <URL> (3,055)
http://www.selleckchem.com/products/latanoprost.html

$$$$
Voreloxin  SNS-595.cdx
csChFnd80/03291913072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    6.4229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    6.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.6710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0028    5.8834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6334    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    7.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    4.5246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9180    5.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7831    1.2138    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 11 23  2  0  0  0  0
 11 24  1  0  0  0  0
 21 25  1  6  0  0  0
 20 26  1  1  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,056)
3056

>  <Formula> (3,056)
C18H20ClN5O4S

>  <MolWeight> (3,056)
437.9005

>  <Cat> (3,056)
S7518

>  <Name> (3,056)
Voreloxin (SNS-595) hydrochloride

>  <Synonyms> (3,056)
N/A

>  <Target> (3,056)
Topoisomerase

>  <Form> (3,056)
hydrochloride

>  <CAS> (3,056)
175519-16-1

>  <URL> (3,056)
http://www.selleckchem.com/products/voreloxin-sns-595.html

$$$$
BAW2881 (NVP-BAW2881).cdx
csChFnd80/03291913072D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,057)
3057

>  <Formula> (3,057)
C22H15F3N4O2

>  <MolWeight> (3,057)
424.3753096

>  <Cat> (3,057)
S8189

>  <Name> (3,057)
BAW2881 (NVP-BAW2881)

>  <Synonyms> (3,057)
N/A

>  <Target> (3,057)
VEGFR

>  <Form> (3,057)
Free Base

>  <CAS> (3,057)
861875-60-7

>  <URL> (3,057)
http://www.selleckchem.com/products/baw2881-nvp-baw2881.html

$$$$
Leukadherin-1.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,058)
3058

>  <Formula> (3,058)
C22H15NO4S2

>  <MolWeight> (3,058)
421.4888

>  <Cat> (3,058)
S8306

>  <Name> (3,058)
Leukadherin-1

>  <Synonyms> (3,058)
N/A

>  <Target> (3,058)
Integrin

>  <Form> (3,058)
Free Base

>  <CAS> (3,058)
344897-95-6

>  <URL> (3,058)
http://www.selleckchem.com/products/leukadherin-1.html

$$$$
CPI-637.cdx
csChFnd80/03291913072D

 29 33  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,059)
3059

>  <Formula> (3,059)
C22H22N6O

>  <MolWeight> (3,059)
386.44968

>  <Cat> (3,059)
S8190

>  <Name> (3,059)
CPI-637

>  <Synonyms> (3,059)
N/A

>  <Target> (3,059)
Epigenetic Reader Domain

>  <Form> (3,059)
Free Base

>  <CAS> (3,059)
1884712-47-3

>  <URL> (3,059)
http://www.selleckchem.com/products/cpi-637.html

$$$$
GGTI 298.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,060)
3060

>  <Formula> (3,060)
C29H34F3N3O5S

>  <MolWeight> (3,060)
593.6575696

>  <Cat> (3,060)
S7466

>  <Name> (3,060)
GGTI 298 TFA salt

>  <Synonyms> (3,060)
N/A

>  <Target> (3,060)
Transferase

>  <Form> (3,060)
trifluoroacetat

>  <CAS> (3,060)
1217457-86-7

>  <URL> (3,060)
http://www.selleckchem.com/products/ggti-298.html

$$$$
Pamapimod.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,061)
3061

>  <Formula> (3,061)
C19H20F2N4O4

>  <MolWeight> (3,061)
406.3833064

>  <Cat> (3,061)
S8125

>  <Name> (3,061)
Pamapimod (R-1503, Ro4402257)

>  <Synonyms> (3,061)
N/A

>  <Target> (3,061)
p38 MAPK

>  <Form> (3,061)
Free Base

>  <CAS> (3,061)
449811-01-2

>  <URL> (3,061)
http://www.selleckchem.com/products/pamapimod-r-1503-ro4402257.html

$$$$
Alantolactone.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,062)
3062

>  <Formula> (3,062)
C15H20O2

>  <MolWeight> (3,062)
232.3181

>  <Cat> (3,062)
S8318

>  <Name> (3,062)
Alantolactone

>  <Synonyms> (3,062)
helenin, helenine, Eupatal

>  <Target> (3,062)
Others

>  <Form> (3,062)
Free Base

>  <CAS> (3,062)
546-43-0

>  <URL> (3,062)
http://www.selleckchem.com/products/alantolactone.html

$$$$
ML390.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,063)
3063

>  <Formula> (3,063)
C21H21F3N2O3

>  <MolWeight> (3,063)
406.3982496

>  <Cat> (3,063)
S8382

>  <Name> (3,063)
ML390

>  <Synonyms> (3,063)
N/A

>  <Target> (3,063)
Dehydrogenase

>  <Form> (3,063)
Free Base

>  <URL> (3,063)
http://www.selleckchem.com/products/ml390.html

$$$$
SKL2001.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,064)
3064

>  <Formula> (3,064)
C14H14N4O3

>  <MolWeight> (3,064)
286.28596

>  <Cat> (3,064)
S8320

>  <Name> (3,064)
SKL2001

>  <Synonyms> (3,064)
N/A

>  <Target> (3,064)
Wnt/beta-catenin

>  <Form> (3,064)
Free Base

>  <CAS> (3,064)
909089-13-0

>  <URL> (3,064)
http://www.selleckchem.com/products/skl2001.html

$$$$
AS101.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,065)
3065

>  <Formula> (3,065)
C2H8Cl3NO2Te

>  <MolWeight> (3,065)
312.04942

>  <Cat> (3,065)
S8301

>  <Name> (3,065)
AS101

>  <Synonyms> (3,065)
N/A

>  <Target> (3,065)
Others

>  <Form> (3,065)
Coordination Co

>  <CAS> (3,065)
106566-58-9

>  <URL> (3,065)
http://www.selleckchem.com/products/as101.html

$$$$
OICR-9429.cdx
csChFnd80/03291913072D

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Histone Methyltransferase

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1801787-56-3

>  <URL> (3,066)
http://www.selleckchem.com/products/oicr-9429.html

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>  <Formula> (3,067)
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>  <Cat> (3,067)
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>  <Synonyms> (3,067)
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>  <Target> (3,067)
Bcl-2

>  <Form> (3,067)
Free Base

>  <CAS> (3,067)
1909226-00-1

>  <URL> (3,067)
http://www.selleckchem.com/products/bda-366.html

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>  <Formula> (3,068)
C38H47ClN4O4

>  <MolWeight> (3,068)
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>  <Cat> (3,068)
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E3 Ligase

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Free Base

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1313363-54-0

>  <URL> (3,068)
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VEGFR

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Free Base

>  <CAS> (3,069)
890128-81-1

>  <URL> (3,069)
http://www.selleckchem.com/products/bfh772.html

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>  <Name> (3,070)
CPI-1205

>  <Synonyms> (3,070)
CPI 1205, CPI1205

>  <Target> (3,070)
Histone Methyltransferase

>  <Form> (3,070)
Free Base

>  <CAS> (3,070)
1621862-70-1

>  <URL> (3,070)
http://www.selleckchem.com/products/cpi-1205.html

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C28H31NO5

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ONO-7300243

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ONO 7300243, ONO7300243

>  <Target> (3,071)
LPA Receptor

>  <Form> (3,071)
Free Base

>  <CAS> (3,071)
638132-34-0

>  <URL> (3,071)
http://www.selleckchem.com/products/ono-7300243.html

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>  <Formula> (3,072)
C26H26ClN2NaO3S2

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MK571

>  <Synonyms> (3,072)
L-660711, L660711, MK-571, MK 571

>  <Target> (3,072)
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Free Base

>  <CAS> (3,072)
115103-85-0

>  <URL> (3,072)
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    9.2632    8.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  1  0  0  0  0
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 11 15  1  6  0  0  0
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 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 14 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
>  <Mol_ID> (3,073)
3073

>  <Formula> (3,073)
C25H25F3N2O2

>  <MolWeight> (3,073)
442.4734096

>  <Cat> (3,073)
S8372

>  <Name> (3,073)
AZD9496

>  <Synonyms> (3,073)
N/A

>  <Target> (3,073)
Estrogen/progestogen Receptor

>  <Form> (3,073)
Free Base

>  <CAS> (3,073)
1639042-08-2

>  <URL> (3,073)
http://www.selleckchem.com/products/azd9496.html

$$$$
GSK269962.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,074)
3074

>  <Formula> (3,074)
C29H31ClN8O5

>  <MolWeight> (3,074)
607.06004

>  <Cat> (3,074)
S7687

>  <Name> (3,074)
GSK269962 HCl

>  <Synonyms> (3,074)
GSK 269962, GSK-269962, GSK269962A, GSK 269962A, GSK-269962A, GSK269962B

>  <Target> (3,074)
ROCK

>  <Form> (3,074)
hydrochloride

>  <CAS> (3,074)
850664-21-0(free base)

>  <URL> (3,074)
http://www.selleckchem.com/products/gsk269962.html

$$$$
NT157.cdx
csChFnd80/03291913072D

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 17 23  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,075)
3075

>  <Formula> (3,075)
C16H14BrNO5S

>  <MolWeight> (3,075)
412.25506

>  <Cat> (3,075)
S8228

>  <Name> (3,075)
NT157

>  <Synonyms> (3,075)
N/A

>  <Target> (3,075)
IGF-1R

>  <Form> (3,075)
Free Base

>  <CAS> (3,075)
1384426-12-3

>  <URL> (3,075)
http://www.selleckchem.com/products/nt157.html

$$$$
PD-1PD-L1 Inhibitor 3.cdx
csChFnd80/03291913072D

132139  0  0  0  0  0  0  0  0999 V2000
   21.7057    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Name> (3,076)
PD-1/PD-L1 Inhibitor 3

>  <Synonyms> (3,076)
N/A

>  <Target> (3,076)
PD-1/PD-L1

>  <Form> (3,076)
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>  <CAS> (3,076)
1629654-95-0

>  <URL> (3,076)
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Rbin-1.cdx
csChFnd80/03291913072D

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ribozinoindole-1

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DNA/RNA Synthesis

>  <Form> (3,077)
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>  <CAS> (3,077)
328023-11-6

>  <URL> (3,077)
http://www.selleckchem.com/products/rbin-1.html

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RO9021

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Syk

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Free Base

>  <CAS> (3,078)
1446790-62-0

>  <URL> (3,078)
http://www.selleckchem.com/products/ro9021.html

$$$$
YM-58483 (BTP2).cdx
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Calcium Channel

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Free Base

>  <CAS> (3,079)
223499-30-7

>  <URL> (3,079)
http://www.selleckchem.com/products/ym-58483-btp2.html

$$$$
BGP-15.cdx
csChFnd80/03291913072D

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3080

>  <Formula> (3,080)
C14H24Cl2N4O2

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351.27196

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>  <Name> (3,080)
BGP-15 2HCl

>  <Synonyms> (3,080)
N/A

>  <Target> (3,080)
PARP

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dihydrochloride

>  <CAS> (3,080)
66611-37-8

>  <URL> (3,080)
http://www.selleckchem.com/products/bgp-15.html

$$$$
HPI-4 (Ciliobrevin A).cdx
csChFnd80/03291913072D

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3081

>  <Formula> (3,081)
C17H9Cl2N3O2

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HPI-4 (Ciliobrevin A)

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Hedgehog Pathway Inhibitor 4

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Hedgehog/Smoothened

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Free Base

>  <CAS> (3,081)
302803-72-1

>  <URL> (3,081)
http://www.selleckchem.com/products/hpi-4-ciliobrevin-a.html

$$$$
ARRY-380 (ONT-380, Irbinitinib).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,082)
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HER2

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>  <CAS> (3,082)
937263-43-9

>  <URL> (3,082)
http://www.selleckchem.com/products/arry-380-ont-380.html

$$$$
CPI-455.cdx
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>  <Name> (3,083)
CPI-455 HCl

>  <Synonyms> (3,083)
N/A

>  <Target> (3,083)
Histone Demethylase

>  <Form> (3,083)
hydrochloride

>  <CAS> (3,083)
1628208-23-0(free base)

>  <URL> (3,083)
http://www.selleckchem.com/products/cpi-455.html

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LY2801653 (Merestinib).cdx
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>  <Mol_ID> (3,084)
3084

>  <Formula> (3,084)
C30H22F2N6O3

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>  <Name> (3,084)
LY2801653 (Merestinib)

>  <Synonyms> (3,084)
N/A

>  <Target> (3,084)
c-Met

>  <Form> (3,084)
Free Base

>  <CAS> (3,084)
1206799-15-6

>  <URL> (3,084)
http://www.selleckchem.com/products/ly2801653-merestinib.html

$$$$
GDC-0084.cdx
csChFnd80/03291913072D

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>  <Formula> (3,085)
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GDC-0084

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N/A

>  <Target> (3,085)
PI3K

>  <Form> (3,085)
Free Base

>  <CAS> (3,085)
1382979-44-3

>  <URL> (3,085)
http://www.selleckchem.com/products/gdc-0084.html

$$$$
MX69.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,086)
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>  <Formula> (3,086)
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>  <Cat> (3,086)
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>  <Name> (3,086)
MX69

>  <Synonyms> (3,086)
N/A

>  <Target> (3,086)
Mdm2

>  <Form> (3,086)
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>  <CAS> (3,086)
1005264-47-0

>  <URL> (3,086)
http://www.selleckchem.com/products/mx69.html

$$$$
CA-074 methyl ester.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,087)
3087

>  <Formula> (3,087)
C19H31N3O6

>  <MolWeight> (3,087)
397.46594

>  <Cat> (3,087)
S7420

>  <Name> (3,087)
CA-074 methyl ester (CA-074 Me)

>  <Synonyms> (3,087)
Cathepsin B Inhibitor IV

>  <Target> (3,087)
Cysteine Protease

>  <Form> (3,087)
Free Base

>  <CAS> (3,087)
147859-80-1

>  <URL> (3,087)
http://www.selleckchem.com/products/ca-074-methyl-ester.html

$$$$
NS-398 (NS398).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,088)
3088

>  <Formula> (3,088)
C13H18N2O5S

>  <MolWeight> (3,088)
314.35742

>  <Cat> (3,088)
S8433

>  <Name> (3,088)
NS-398 (NS398)

>  <Synonyms> (3,088)
N-(2-cyclohexyloxy-4-nitrophenyl)methane sulfonamide

>  <Target> (3,088)
COX

>  <Form> (3,088)
Free Base

>  <CAS> (3,088)
123653-11-2

>  <URL> (3,088)
http://www.selleckchem.com/products/ns-398-ns398.html

$$$$
ML-7.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,089)
3089

>  <Formula> (3,089)
C15H18ClIN2O2S

>  <MolWeight> (3,089)
452.73809

>  <Cat> (3,089)
S8388

>  <Name> (3,089)
ML-7 HCl

>  <Synonyms> (3,089)
N/A

>  <Target> (3,089)
Others

>  <Form> (3,089)
hydrochloride

>  <CAS> (3,089)
110448-33-4

>  <URL> (3,089)
http://www.selleckchem.com/products/ml-7.html

$$$$
UNC3866.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,090)
3090

>  <Formula> (3,090)
C43H66N6O8

>  <MolWeight> (3,090)
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>  <Cat> (3,090)
S8359

>  <Name> (3,090)
UNC3866

>  <Synonyms> (3,090)
Free Base

>  <Target> (3,090)
Histone Methyltransferase

>  <Form> (3,090)
Free Base

>  <CAS> (3,090)
1872382-47-2

>  <URL> (3,090)
http://www.selleckchem.com/products/unc3866.html

$$$$
Etomoxir (Na salt).cdx
csChFnd80/03291913072D

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828934-41-4

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1228013-15-7

>  <URL> (3,092)
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mTOR

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1429639-50-8

>  <URL> (3,093)
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1345098-78-3

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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
  2 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
 18 15  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,099)
3099

>  <Formula> (3,099)
C17H16N6O3S2

>  <MolWeight> (3,099)
416.47734

>  <Cat> (3,099)
S8334

>  <Name> (3,099)
XMU-MP-1

>  <Synonyms> (3,099)
N/A

>  <Target> (3,099)
Hippo pathway

>  <Form> (3,099)
Free Base

>  <URL> (3,099)
http://www.selleckchem.com/products/xmu-mp-1.html

$$$$
Y-39983 HCl.cdx
csChFnd80/03291913072D

 24 24  0  0  0  0  0  0  0  0999 V2000
    9.6794    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6794    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8919    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1043    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1043    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8919    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6390    3.2632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2085    1.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6008    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3168    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7416    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7416    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9541    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1665    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1665    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9541    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3789    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3789    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5914    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5914    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.4575    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.4575    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
M  END
>  <Mol_ID> (3,100)
3100

>  <Formula> (3,100)
C16H18Cl2N4O

>  <MolWeight> (3,100)
353.24632

>  <Cat> (3,100)
S7935

>  <Name> (3,100)
Y-39983 HCl

>  <Synonyms> (3,100)
Y-33075 HCl

>  <Target> (3,100)
ROCK

>  <Form> (3,100)
dihydrochloride

>  <CAS> (3,100)
173897-44-4

>  <URL> (3,100)
http://www.selleckchem.com/products/y-39983-hcl.html

$$$$
APR-246 (PRIMA-1MET).cdx
csChFnd80/03291913072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647    1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7349    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
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  8  3  1  0  0  0  0
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  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,101)
3101

>  <Formula> (3,101)
C10H17NO3

>  <MolWeight> (3,101)
199.24688

>  <Cat> (3,101)
S7724

>  <Name> (3,101)
APR-246 (PRIMA-1MET)

>  <Synonyms> (3,101)
N/A

>  <Target> (3,101)
p53

>  <Form> (3,101)
Free Base

>  <CAS> (3,101)
5291-32-7

>  <URL> (3,101)
http://www.selleckchem.com/products/apr-246-prima-1met.html

$$$$
MS049.cdx
csChFnd80/03291913072D

 20 19  0  0  0  0  0  0  0  0999 V2000
    7.4874    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4874    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6998    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9123    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6998    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3371    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8242    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   26.3693    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,102)
3102

>  <Formula> (3,102)
C15H26Cl2N2O

>  <MolWeight> (3,102)
321.28574

>  <Cat> (3,102)
S8147

>  <Name> (3,102)
MS049

>  <Synonyms> (3,102)
N/A

>  <Target> (3,102)
Histone Methyltransferase

>  <Form> (3,102)
dihydrochloride

>  <CAS> (3,102)
1502816-23-0(free base)

>  <URL> (3,102)
http://www.selleckchem.com/products/ms049.html

$$$$
CeMMEC1.cdx
csChFnd80/03291913072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  1  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,103)
3103

>  <Formula> (3,103)
C19H17ClN2O4

>  <MolWeight> (3,103)
372.80228

>  <Cat> (3,103)
S8328

>  <Name> (3,103)
CeMMEC1 HCl

>  <Synonyms> (3,103)
N/A

>  <Target> (3,103)
DNA/RNA Synthesis

>  <Form> (3,103)
hydrochloride

>  <CAS> (3,103)
440662-09-9(free base)

>  <URL> (3,103)
http://www.selleckchem.com/products/cemmec1.html

$$$$
ZINC00881524 (ROCK inhibitor).cdx
csChFnd80/03291913072D

 27 30  0  0  0  0  0  0  0  0999 V2000
   11.4619    9.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4619    7.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6743    7.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6743   10.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2495    7.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2495    5.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4619    5.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6743    5.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1347    6.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1010    5.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6693    3.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 13  8  1  0  0  0  0
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (3,104)
3104

>  <Formula> (3,104)
C21H20N2O3S

>  <MolWeight> (3,104)
380.4601

>  <Cat> (3,104)
S8448

>  <Name> (3,104)
ZINC00881524 (ROCK inhibitor)

>  <Synonyms> (3,104)
N/A

>  <Target> (3,104)
ROCK

>  <Form> (3,104)
Free Base

>  <CAS> (3,104)
557782-81-7

>  <URL> (3,104)
http://www.selleckchem.com/products/zinc00881524-rock-inhibitor.html

$$$$
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>  <Form> (3,108)
Free Base

>  <CAS> (3,108)
1001908-89-9

>  <URL> (3,108)
http://www.selleckchem.com/products/srt2183.html

$$$$
THZ1.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,109)
3109

>  <Formula> (3,109)
C31H30Cl3N7O2

>  <MolWeight> (3,109)
638.9746

>  <Cat> (3,109)
S7549

>  <Name> (3,109)
THZ1 2HCl

>  <Synonyms> (3,109)
N/A

>  <Target> (3,109)
CDK

>  <Form> (3,109)
dihydrochloride

>  <CAS> (3,109)
1604810-83-4(free base)

>  <URL> (3,109)
http://www.selleckchem.com/products/thz1.html

$$$$
UNC0638.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,110)
3110

>  <Formula> (3,110)
C30H47N5O2

>  <MolWeight> (3,110)
509.72648

>  <Cat> (3,110)
S8071

>  <Name> (3,110)
UNC0638

>  <Synonyms> (3,110)
N/A

>  <Target> (3,110)
Histone Methyltransferase

>  <Form> (3,110)
Free Base

>  <CAS> (3,110)
1255580-76-7

>  <URL> (3,110)
http://www.selleckchem.com/products/unc0638.html

$$$$
GSK2269557.cdx
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3111

>  <Formula> (3,111)
C26H28N6O

>  <MolWeight> (3,111)
440.54012

>  <Cat> (3,111)
S7937

>  <Name> (3,111)
GSK2269557

>  <Synonyms> (3,111)
Nemiralisib

>  <Target> (3,111)
PI3K

>  <Form> (3,111)
Free Base

>  <CAS> (3,111)
1254036-71-9

>  <URL> (3,111)
http://www.selleckchem.com/products/gsk2269557.html

$$$$
Salinomycin.cdx
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3112

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C42H70O11

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S8129

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Salinomycin (from Streptomyces albus)

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Coxistac, Bio-cox

>  <Target> (3,112)
Others

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Free Base

>  <CAS> (3,112)
53003-10-4

>  <URL> (3,112)
http://www.selleckchem.com/products/salinomycin.html

$$$$
S4740 Ferulic acid (sodium).cdx
csChFnd80/03291913072D

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3113

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C10H9NaO4

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216.16583

>  <Cat> (3,113)
S4740

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Sodium ferulate

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Ferulic acid sodium salt

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Thrombin

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Sodium salt

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24276-84-4

>  <URL> (3,113)
http://www.selleckchem.com/products/ferulic-acid-sodium.html

$$$$
Monastrol.cdx
csChFnd80/03291913072D

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3114

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C14H16N2O3S

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S8439

>  <Name> (3,114)
Monastrol

>  <Synonyms> (3,114)
N/A

>  <Target> (3,114)
Kinesin

>  <Form> (3,114)
Free Base

>  <CAS> (3,114)
329689-23-8

>  <URL> (3,114)
http://www.selleckchem.com/products/monastrol.html

$$$$
LY3039478.cdx
csChFnd80/03291913072D

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3115

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C22H23F3N4O4

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>  <Name> (3,115)
LY3039478

>  <Synonyms> (3,115)
N/A

>  <Target> (3,115)
Gamma-secretase

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Free Base

>  <CAS> (3,115)
1421438-81-4

>  <URL> (3,115)
http://www.selleckchem.com/products/ly3039478.html

$$$$
S4741 Danshensu.cdx
csChFnd80/03291913072D

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>  <Cat> (3,116)
S4741

>  <Name> (3,116)
Danshensu

>  <Synonyms> (3,116)
Salvianic acid A

>  <Target> (3,116)
P450

>  <Form> (3,116)
Free Base

>  <CAS> (3,116)
76822-21-4

>  <URL> (3,116)
http://www.selleckchem.com/products/danshensu.html

$$$$
EPZ020411.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,117)
3117

>  <Formula> (3,117)
C25H40Cl2N4O3

>  <MolWeight> (3,117)
515.5161

>  <Cat> (3,117)
S7820

>  <Name> (3,117)
EPZ020411 2HCl

>  <Synonyms> (3,117)
N/A

>  <Target> (3,117)
Histone Methyltransferase

>  <Form> (3,117)
dihydrochloride

>  <CAS> (3,117)
1700663-41-7(free base)

>  <URL> (3,117)
http://www.selleckchem.com/products/epz020411.html

$$$$
Capsazepine.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,118)
3118

>  <Formula> (3,118)
C19H21ClN2O2S

>  <MolWeight> (3,118)
376.90024

>  <Cat> (3,118)
S8137

>  <Name> (3,118)
Capsazepine

>  <Synonyms> (3,118)
N/A

>  <Target> (3,118)
TRPV

>  <Form> (3,118)
Free Base

>  <CAS> (3,118)
138977-28-3

>  <URL> (3,118)
http://www.selleckchem.com/products/capsazepine.html

$$$$
S49076.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,119)
3119

>  <Formula> (3,119)
C22H22N4O4S

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438.49948

>  <Cat> (3,119)
S8404

>  <Name> (3,119)
S49076

>  <Synonyms> (3,119)
N/A

>  <Target> (3,119)
c-Met  & FGFR

>  <Form> (3,119)
Free Base

>  <CAS> (3,119)
1265965-22-7

>  <URL> (3,119)
http://www.selleckchem.com/products/s49076.html

$$$$
LCI699.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,120)
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>  <Formula> (3,120)
C13H10FN3

>  <MolWeight> (3,120)
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>  <Cat> (3,120)
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>  <Name> (3,120)
LCI699

>  <Synonyms> (3,120)
Osilodrostat

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Hydroxylase

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Free Base

>  <CAS> (3,120)
928134-65-0

>  <URL> (3,120)
http://www.selleckchem.com/products/lci699.html

$$$$
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M  END
>  <Mol_ID> (3,121)
3121

>  <Formula> (3,121)
C20H19FN4O2S

>  <MolWeight> (3,121)
398.4538632

>  <Cat> (3,121)
S8261

>  <Name> (3,121)
GSK583

>  <Synonyms> (3,121)
N/A

>  <Target> (3,121)
NF-¦ÊB

>  <Form> (3,121)
Free Base

>  <CAS> (3,121)
1346547-00-9

>  <URL> (3,121)
http://www.selleckchem.com/products/gsk583.html

$$$$
TAK-063.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,122)
3122

>  <Formula> (3,122)
C23H17FN6O2

>  <MolWeight> (3,122)
428.4184832

>  <Cat> (3,122)
S8459

>  <Name> (3,122)
TAK-063

>  <Synonyms> (3,122)
Balipodect

>  <Target> (3,122)
PDE

>  <Form> (3,122)
Free Base

>  <CAS> (3,122)
1238697-26-1

>  <URL> (3,122)
http://www.selleckchem.com/products/tak-063.html

$$$$
1400W.cdx
csChFnd80/03291913072D

 15 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,123)
3123

>  <Formula> (3,123)
C10H17Cl2N3

>  <MolWeight> (3,123)
250.16808

>  <Cat> (3,123)
S8337

>  <Name> (3,123)
1400W 2HCl

>  <Synonyms> (3,123)
N-(3-(Aminomethyl)benzyl)acetamidine

>  <Target> (3,123)
Others

>  <Form> (3,123)
dihydrochloride

>  <CAS> (3,123)
214358-33-5

>  <URL> (3,123)
http://www.selleckchem.com/products/1400w.html

$$$$
ARQ 092.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,124)
3124

>  <Formula> (3,124)
C27H25ClN6

>  <MolWeight> (3,124)
468.9806

>  <Cat> (3,124)
S8339

>  <Name> (3,124)
Miransertib (ARQ 092)HCl

>  <Synonyms> (3,124)
Miransertib

>  <Target> (3,124)
Akt

>  <Form> (3,124)
hydrochloride

>  <CAS> (3,124)
1313883-00-9

>  <URL> (3,124)
http://www.selleckchem.com/products/arq-092.html

$$$$

csChFnd80/03291913072D

  1  0  0  0  0  0  0  0  0  0999 V2000
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A    1
No structure
M  END
>  <Mol_ID> (3,125)
3125

>  <Formula> (3,125)
R

>  <Cat> (3,125)
S2305

>  <Name> (3,125)
Grape Seed Extract

>  <Synonyms> (3,125)
N/A

>  <Target> (3,125)
Others

>  <CAS> (3,125)
84929-27-1

>  <URL> (3,125)
http://www.selleckchem.com/products/Grape-Seed-Extract.html

$$$$
VPS34 inhibitor 1.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,126)
3126

>  <Formula> (3,126)
C21H25N7O

>  <MolWeight> (3,126)
391.4695

>  <Cat> (3,126)
S8456

>  <Name> (3,126)
VPS34 inhibitor 1 (Compound 19, PIK-III anal

>  <Synonyms> (3,126)
N/A

>  <Target> (3,126)
PI3K

>  <Form> (3,126)
Free Base

>  <CAS> (3,126)
1383716-46-8

>  <URL> (3,126)
http://www.selleckchem.com/products/vps34-inhibitor-1.html

$$$$
KRIBB11.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,127)
3127

>  <Formula> (3,127)
C13H12N6O2

>  <MolWeight> (3,127)
284.27338

>  <Cat> (3,127)
S8402

>  <Name> (3,127)
KRIBB11

>  <Synonyms> (3,127)
N/A

>  <Target> (3,127)
HSP (e.g. HSP90)

>  <Form> (3,127)
Free Base

>  <CAS> (3,127)
342639-96-7

>  <URL> (3,127)
http://www.selleckchem.com/products/kribb11.html

$$$$
BP-1-102.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,128)
3128

>  <Formula> (3,128)
C29H27F5N2O6S

>  <MolWeight> (3,128)
626.591496

>  <Cat> (3,128)
S7769

>  <Name> (3,128)
BP-1-102

>  <Synonyms> (3,128)
N/A

>  <Target> (3,128)
STAT

>  <Form> (3,128)
Free Base

>  <CAS> (3,128)
1334493-07-0

>  <URL> (3,128)
http://www.selleckchem.com/products/bp-1-102.html

$$$$
PACAP 1-27.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,129)
3129

>  <Formula> (3,129)
C142H224N40O39S

>  <MolWeight> (3,129)
3147.60756

>  <Cat> (3,129)
S8414

>  <Name> (3,129)
PACAP 1-27

>  <Synonyms> (3,129)
N/A

>  <Target> (3,129)
cAMP

>  <Form> (3,129)
Free Base

>  <CAS> (3,129)
127317-03-7

>  <URL> (3,129)
http://www.selleckchem.com/products/pacap-1-27.html

$$$$
OTS514.cdx
csChFnd80/03291913072D

 27 29  0  0  0  0  0  0  0  0999 V2000
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 21 26  2  0  0  0  0
M  END
>  <Mol_ID> (3,130)
3130

>  <Formula> (3,130)
C21H21ClN2O2S

>  <MolWeight> (3,130)
400.92164

>  <Cat> (3,130)
S7652

>  <Name> (3,130)
OTS514 hydrochloride

>  <Synonyms> (3,130)
N/A

>  <Target> (3,130)
TOPK

>  <Form> (3,130)
hydrochloride

>  <CAS> (3,130)
1338540-63-8(free base)

>  <URL> (3,130)
http://www.selleckchem.com/products/ots514.html

$$$$
SAR-020106.cdx
csChFnd80/03291913072D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 13  8  1  0  0  0  0
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 14 26  1  0  0  0  0
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M  END
>  <Mol_ID> (3,131)
3131

>  <Formula> (3,131)
C19H19ClN6O

>  <MolWeight> (3,131)
382.84676

>  <Cat> (3,131)
S7740

>  <Name> (3,131)
SAR-020106

>  <Synonyms> (3,131)
N/A

>  <Target> (3,131)
Chk

>  <Form> (3,131)
Free Base

>  <CAS> (3,131)
1184843-57-9

>  <URL> (3,131)
http://www.selleckchem.com/products/sar-020106.html

$$$$
Importazole.cdx
csChFnd80/03291913072D

 24 27  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 20 15  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,132)
3132

>  <Formula> (3,132)
C20H22N4

>  <MolWeight> (3,132)
318.41548

>  <Cat> (3,132)
S8446

>  <Name> (3,132)
Importazole

>  <Synonyms> (3,132)
N/A

>  <Target> (3,132)
Others

>  <Form> (3,132)
Free Base

>  <CAS> (3,132)
662163-81-7

>  <URL> (3,132)
http://www.selleckchem.com/products/importazole.html

$$$$
MI-463.cdx
csChFnd80/03291913072D

 34 38  0  0  0  0  0  0  0  0999 V2000
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 30 32  1  0  0  0  0
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 32 33  3  0  0  0  0
M  END
>  <Mol_ID> (3,133)
3133

>  <Formula> (3,133)
C24H23F3N6S

>  <MolWeight> (3,133)
484.5398296

>  <Cat> (3,133)
S7816

>  <Name> (3,133)
MI-463

>  <Synonyms> (3,133)
N/A

>  <Target> (3,133)
Histone Methyltransferase

>  <Form> (3,133)
Free Base

>  <CAS> (3,133)
1628317-18-9

>  <URL> (3,133)
http://www.selleckchem.com/products/mi-463.html

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925206-65-1

>  <URL> (3,134)
http://www.selleckchem.com/products/rrx-001.html

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Wnt/beta-catenin

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113906-27-7

>  <URL> (3,135)
http://www.selleckchem.com/products/pnu-74654.html

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N/A

>  <Target> (3,136)
MNK

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>  <CAS> (3,136)
1849590-01-7

>  <URL> (3,136)
http://www.selleckchem.com/products/eft-508.html

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UK-371804 HCl

>  <Target> (3,137)
Serine Protease

>  <Form> (3,137)
hydrochloride

>  <CAS> (3,137)
256476-36-5

>  <URL> (3,137)
http://www.selleckchem.com/products/uk-371804-hcl.html

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1163719-56-9

>  <URL> (3,139)
http://www.selleckchem.com/products/cct196969.html

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CXCR

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1619903-54-6

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Thiomyristoyl

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TM

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Sirtuin

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Free Base

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1429749-41-6

>  <URL> (3,146)
http://www.selleckchem.com/products/thiomyristoyl.html

$$$$
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csChFnd80/03291913072D

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EGFR

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1448232-80-1

>  <URL> (3,147)
http://www.selleckchem.com/products/naquotinib-asp8273.html

$$$$
LXR-623 (WAY-252623).cdx
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Liver X Receptor

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875787-07-8

>  <URL> (3,148)
http://www.selleckchem.com/products/lxr-623-way-252623.html

$$$$
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M  END
>  <Mol_ID> (3,149)
3149

>  <Formula> (3,149)
C182H300N56O45S

>  <MolWeight> (3,149)
4024.7426

>  <Cat> (3,149)
S8416

>  <Name> (3,149)
PACAP 6-38

>  <Synonyms> (3,149)
N/A

>  <Target> (3,149)
cAMP

>  <Form> (3,149)
Free Base

>  <CAS> (3,149)
143748-18-9

>  <URL> (3,149)
http://www.selleckchem.com/products/pacap-6-38.html

$$$$
PACAP 1-38.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,150)
3150

>  <Formula> (3,150)
C203H331N63O53S

>  <MolWeight> (3,150)
4534.25554

>  <Cat> (3,150)
S8415

>  <Name> (3,150)
PACAP 1-38

>  <Synonyms> (3,150)
N/A

>  <Target> (3,150)
cAMP

>  <Form> (3,150)
Free Base

>  <CAS> (3,150)
137061-48-4

>  <URL> (3,150)
http://www.selleckchem.com/products/pacap-1-38.html

$$$$
LDC4297 (LDC044297).cdx
csChFnd80/03291913072D

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LDC4297 (LDC044297)

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N/A

>  <Target> (3,151)
CDK

>  <Form> (3,151)
Free Base

>  <CAS> (3,151)
1453834-21-3

>  <URL> (3,151)
http://www.selleckchem.com/products/ldc4297-ldc044297.html

$$$$
ONO-4059 (GS-4059).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,152)
3152

>  <Formula> (3,152)
C25H23ClN6O3

>  <MolWeight> (3,152)
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S8166

>  <Name> (3,152)
ONO-4059 (GS-4059) hydrochloride

>  <Synonyms> (3,152)
N/A

>  <Target> (3,152)
BTK

>  <Form> (3,152)
hydrochloride

>  <CAS> (3,152)
1439901-97-9

>  <URL> (3,152)
http://www.selleckchem.com/products/ono-4059-gs-4059.html

$$$$
Salermide.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,153)
3153

>  <Formula> (3,153)
C26H22N2O2

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>  <Cat> (3,153)
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>  <Name> (3,153)
Salermide

>  <Synonyms> (3,153)
N/A

>  <Target> (3,153)
Sirtuin

>  <Form> (3,153)
Free Base

>  <CAS> (3,153)
1105698-15-4

>  <URL> (3,153)
http://www.selleckchem.com/products/salermide.html

$$$$
CP21R7 (CP21).cdx
csChFnd80/03291913072D

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N/A

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Wnt/beta-catenin

>  <Form> (3,154)
Free Base

>  <CAS> (3,154)
125314-13-8

>  <URL> (3,154)
http://www.selleckchem.com/products/cp21r7-cp21.html

$$$$
YC-1.cdx
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HIF

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170632-47-0

>  <URL> (3,155)
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S8291 Atractylenolide I.cdx
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Atractylenolide I

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Immunology & Inflammation related

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Free Base

>  <CAS> (3,156)
73069-13-3
73069-13-3

>  <URL> (3,156)
http://www.selleckchem.com/products/atractylenolide-i.html

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C22H19F2N3O4S

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ABBV-075 (Mivebresib)

>  <Synonyms> (3,157)
N/A

>  <Target> (3,157)
Epigenetic Reader Domain

>  <Form> (3,157)
Free Base

>  <CAS> (3,157)
1445993-26-9

>  <URL> (3,157)
http://www.selleckchem.com/products/mivebresib-abbv-075.html

$$$$
Citarinostat (ACY-241).cdx
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3158

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Citarinostat (ACY-241)

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HDAC-IN-2

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HDAC

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1316215-12-9

>  <URL> (3,158)
http://www.selleckchem.com/products/citarinostat-acy-241.html

$$$$
Hydroxyfasudil (HA-1100).cdx
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3159

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ROCK

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155558-32-0 (HCl salt)

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http://www.selleckchem.com/products/hydroxyfasudil-ha-1100.html

$$$$
NCB-0846.cdx
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704869-38-5

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1532533-67-7

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1187990-87-9

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>  <Mol_ID> (3,168)
3168

>  <Formula> (3,168)
C23H26Cl2N2O2S

>  <MolWeight> (3,168)
465.43574

>  <Cat> (3,168)
S7648

>  <Name> (3,168)
OTS964

>  <Synonyms> (3,168)
N/A

>  <Target> (3,168)
Others

>  <Form> (3,168)
dihydrochloride

>  <CAS> (3,168)
1338545-07-5(HCl salt)

>  <URL> (3,168)
http://www.selleckchem.com/products/ots964.html

$$$$
CC-930.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,169)
3169

>  <Formula> (3,169)
C21H24ClF3N6O2

>  <MolWeight> (3,169)
484.9024696

>  <Cat> (3,169)
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>  <Name> (3,169)
Tanzisertib(CC-930)

>  <Synonyms> (3,169)
JNK-930|JNKI-1

>  <Target> (3,169)
JNK

>  <Form> (3,169)
hydrochloride

>  <CAS> (3,169)
899805-25-5 (free base)

>  <URL> (3,169)
http://www.selleckchem.com/products/cc-930.html

$$$$
PD-166866.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,170)
3170

>  <Formula> (3,170)
C20H24N6O3

>  <MolWeight> (3,170)
396.44296

>  <Cat> (3,170)
S8493

>  <Name> (3,170)
PD-166866

>  <Synonyms> (3,170)
N/A

>  <Target> (3,170)
FGFR

>  <Form> (3,170)
Free Base

>  <CAS> (3,170)
192705-79-6

>  <URL> (3,170)
http://www.selleckchem.com/products/pd-166866.html

$$$$
10074-G5.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,171)
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>  <Formula> (3,171)
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>  <Synonyms> (3,171)
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>  <Target> (3,171)
c-Myc

>  <Form> (3,171)
Free Base

>  <CAS> (3,171)
413611-93-5

>  <URL> (3,171)
http://www.selleckchem.com/products/10074-g5.html

$$$$
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csChFnd80/03291913072D

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664969-54-4

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1262417-51-5

>  <URL> (3,174)
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M  END
>  <Mol_ID> (3,180)
3180

>  <Formula> (3,180)
C17H15N5O3S

>  <MolWeight> (3,180)
369.3977

>  <Cat> (3,180)
S8496

>  <Name> (3,180)
EED226

>  <Synonyms> (3,180)
N/A

>  <Target> (3,180)
Epigenetic Reader Domain

>  <Form> (3,180)
Free Base

>  <CAS> (3,180)
2083627-02-3

>  <URL> (3,180)
http://www.selleckchem.com/products/eed226.html

$$$$
PRT-060318 (PRT318).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,181)
3181

>  <Formula> (3,181)
C18H26Cl2N6O

>  <MolWeight> (3,181)
413.34464

>  <Cat> (3,181)
S7738

>  <Name> (3,181)
PRT-060318 (PRT318)

>  <Synonyms> (3,181)
PRT318

>  <Target> (3,181)
Syk

>  <Form> (3,181)
hydrochloride salt

>  <CAS> (3,181)
1194961-19-7 (free base)

>  <URL> (3,181)
http://www.selleckchem.com/products/prt-060318-prt318-3hcl.html

$$$$
BIX01294 3HCl.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,182)
3182

>  <Formula> (3,182)
C28H41Cl3N6O2

>  <MolWeight> (3,182)
600.02314

>  <Cat> (3,182)
S8006

>  <Name> (3,182)
BIX 01294

>  <Synonyms> (3,182)
N/A

>  <Target> (3,182)
Histone Methyltransferase

>  <Form> (3,182)
trihydrochloride

>  <CAS> (3,182)
1392399-03-9

>  <URL> (3,182)
http://www.selleckchem.com/products/bix-01294.html

$$$$
CFI-400945.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,183)
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>  <Formula> (3,183)
C33H34N4O3

>  <MolWeight> (3,183)
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>  <Cat> (3,183)
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>  <Name> (3,183)
CFI-400945

>  <Synonyms> (3,183)
N/A

>  <Target> (3,183)
PLK

>  <Form> (3,183)
Free Base

>  <CAS> (3,183)
1338806-73-7

>  <URL> (3,183)
http://www.selleckchem.com/products/cfi-400945.html

$$$$
BAY-876.cdx
csChFnd80/03291913072D

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GLUT

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Free Base

>  <CAS> (3,184)
1799753-84-6

>  <URL> (3,184)
http://www.selleckchem.com/products/bay-876.html

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Immunology & Inflammation related

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trifluoroacetate

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1043444-18-3

>  <URL> (3,185)
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1943733-16-1

>  <URL> (3,186)
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1336960-13-4

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D-Ala-peptide T-amide, peptide T

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gp120 Bal-CCR5,CM235-CCR5

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free base

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106362-34-9

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>  <Synonyms> (3,190)
Eltanexor

>  <Target> (3,190)
XPO1

>  <Form> (3,190)
free base

>  <CAS> (3,190)
1642300-52-4

>  <URL> (3,190)
http://www.selleckchem.com/products/kpt-8602.html

$$$$
Compstatin.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,191)
3191

>  <Formula> (3,191)
C66H99N23O17S2

>  <MolWeight> (3,191)
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>  <Cat> (3,191)
S8522

>  <Name> (3,191)
Compstatin

>  <Synonyms> (3,191)
N/A

>  <Target> (3,191)
complement component C3

>  <Form> (3,191)
free base

>  <CAS> (3,191)
206645-99-0

>  <URL> (3,191)
http://www.selleckchem.com/products/compstatin.html

$$$$
TAS-102.cdx
csChFnd80/03291913072D

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>  <Target> (3,192)
others

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hydrochloride

>  <CAS> (3,192)
733030-01-8

>  <URL> (3,192)
http://www.selleckchem.com/products/tas-102.html

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>  <Mol_ID> (3,193)
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>  <Name> (3,193)
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>  <Synonyms> (3,193)
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>  <Target> (3,193)
K-Ras(G12C)

>  <Form> (3,193)
free base

>  <CAS> (3,193)
1629268-00-3

>  <URL> (3,193)
http://www.selleckchem.com/products/ars-853.html

$$$$
AZD5582.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,194)
3194

>  <Formula> (3,194)
C58H78N8O8

>  <MolWeight> (3,194)
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>  <Cat> (3,194)
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>  <Name> (3,194)
AZD5582

>  <Synonyms> (3,194)
N/A

>  <Target> (3,194)
cIAP, XIAP,  cIAP2

>  <Form> (3,194)
free base

>  <CAS> (3,194)
1258392-53-8

>  <URL> (3,194)
http://www.selleckchem.com/products/azd5582.html

$$$$
CRT0066101.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,195)
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CRT0066101

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N/A

>  <Target> (3,195)
PKD1,PKD3,PKD2

>  <Form> (3,195)
dihydrochloride 

>  <CAS> (3,195)
1883545-60-5

>  <URL> (3,195)
http://www.selleckchem.com/products/crt0066101.html

$$$$
LTURM34.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,196)
3196

>  <Formula> (3,196)
C24H18N2O3S

>  <MolWeight> (3,196)
414.47632

>  <Cat> (3,196)
S8427

>  <Name> (3,196)
LTURM34

>  <Synonyms> (3,196)
N/A

>  <Target> (3,196)
DNA-PK

>  <Form> (3,196)
free base

>  <CAS> (3,196)
1879887-96-3

>  <URL> (3,196)
http://www.selleckchem.com/products/lturm34.html

$$$$
Ac-DEVD-CHO.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,197)
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>  <Formula> (3,197)
C20H30N4O11

>  <MolWeight> (3,197)
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>  <Cat> (3,197)
S7901

>  <Name> (3,197)
Ac-DEVD-CHO

>  <Synonyms> (3,197)
Caspase-3 Inhibitor I, N-Ac-Asp-Glu-Val-Asp-CHO

>  <Target> (3,197)
Caspase

>  <Form> (3,197)
free base

>  <CAS> (3,197)
169332-60-9

>  <URL> (3,197)
http://www.selleckchem.com/products/ac-devd-cho.html

$$$$
Verubecestat (MK-8931).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,198)
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>  <Formula> (3,198)
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>  <MolWeight> (3,198)
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>  <Name> (3,198)
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>  <Synonyms> (3,198)
N/A

>  <Target> (3,198)
BACE2 ,BACE1

>  <Form> (3,198)
free base

>  <CAS> (3,198)
1286770-55-5

>  <URL> (3,198)
http://www.selleckchem.com/products/verubecestat.html

$$$$
A-196.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,199)
3199

>  <Formula> (3,199)
C18H16Cl2N4

>  <MolWeight> (3,199)
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>  <Cat> (3,199)
S7983

>  <Name> (3,199)
S7983
S7983
A-196

>  <Synonyms> (3,199)
N/A

>  <Target> (3,199)
SUV420H1,SUV420H2

>  <Form> (3,199)
free base

>  <CAS> (3,199)
1982372-88-2

>  <URL> (3,199)
http://www.selleckchem.com/products/a-196.html

$$$$
AD80.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,200)
3200

>  <Formula> (3,200)
C22H19F4N7O

>  <MolWeight> (3,200)
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>  <Cat> (3,200)
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>  <Name> (3,200)
AD80

>  <Synonyms> (3,200)
N/A

>  <Target> (3,200)
Raf,Src,S6 Kinase,RET V804M,RET V804L,RET wt

>  <Form> (3,200)
free base

>  <CAS> (3,200)
1384071-99-1

>  <URL> (3,200)
http://www.selleckchem.com/products/ad80.html

$$$$
SGC2085.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,201)
3201

>  <Formula> (3,201)
C19H24N2O2

>  <MolWeight> (3,201)
312.40606

>  <Cat> (3,201)
S8340

>  <Name> (3,201)
SGC2085

>  <Synonyms> (3,201)
N/A

>  <Target> (3,201)
CARM1

>  <Form> (3,201)
free base

>  <CAS> (3,201)
1821908-48-8

>  <URL> (3,201)
http://www.selleckchem.com/products/sgc2085.html

$$$$
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M  END
>  <Mol_ID> (3,202)
3202

>  <Formula> (3,202)
C142H226N40O48

>  <MolWeight> (3,202)
3261.55304

>  <Cat> (3,202)
S8549

>  <Name> (3,202)
AUNP-12

>  <Synonyms> (3,202)
Aur-012, Aurigene-012, Aurigene NP-12

>  <Target> (3,202)
PD-1

>  <CAS> (3,202)
1353563-85-5

>  <URL> (3,202)
http://www.selleckchem.com/products/aunp-12.html

$$$$
Lixisenatide.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,203)
3203

>  <Formula> (3,203)
C215H347N61O65S

>  <MolWeight> (3,203)
4858.49038

>  <Cat> (3,203)
S8517

>  <Name> (3,203)
Lixisenatide

>  <Synonyms> (3,203)
Lyxumia, Adlyxin, ZP10A peptide, AVE0010

>  <Target> (3,203)
GLP-1R

>  <Form> (3,203)
free base

>  <CAS> (3,203)
827033-10-3

>  <URL> (3,203)
http://www.selleckchem.com/products/lixisenatide.html

$$$$
RXDX-106 (CEP-40783).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,204)
3204

>  <Formula> (3,204)
C31H26F2N4O6

>  <MolWeight> (3,204)
588.5581464

>  <Cat> (3,204)
S8570

>  <Name> (3,204)
RXDX-106 (CEP-40783)

>  <Synonyms> (3,204)
N/A

>  <Target> (3,204)
Axl,c-Met,Tyro3,MER,Tyro3,VEGFR2

>  <Form> (3,204)
free base

>  <CAS> (3,204)
1437321-24-8

>  <URL> (3,204)
http://www.selleckchem.com/products/rxdx-106-cep-40783.html

$$$$
GDC-0326.cdx
csChFnd80/03291913072D

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1226781-44-7

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1366002-50-7

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866028-26-4

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    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5199    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2199    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2831    2.6694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5742    4.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9056    4.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1967    5.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1563    6.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    6.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5338    4.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4474    8.1471    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,210)
3210

>  <Formula> (3,210)
C18H17ClN4O

>  <MolWeight> (3,210)
340.80678

>  <Cat> (3,210)
S8387

>  <Name> (3,210)
MSC2530818

>  <Synonyms> (3,210)
N/A

>  <Target> (3,210)
CDK8

>  <Form> (3,210)
free base

>  <CAS> (3,210)
1883423-59-3

>  <URL> (3,210)
http://www.selleckchem.com/products/msc2530818.html

$$$$
Sitravatinib (MGCD516 ).cdx
csChFnd80/03291913072D

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  3  4  2  0  0  0  0
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 23 24  2  0  0  0  0
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 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 30  1  0  0  0  0
 35 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 35  1  0  0  0  0
 40 43  1  0  0  0  0
 10 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
>  <Mol_ID> (3,211)
3211

>  <Formula> (3,211)
C33H29F2N5O4S

>  <MolWeight> (3,211)
629.6762664

>  <Cat> (3,211)
S8573

>  <Name> (3,211)
Sitravatinib (MGCD516)

>  <Synonyms> (3,211)
MG-516

>  <Target> (3,211)
DDR2,EPHA3,Axl,Mer,FLT4,KDR,NTRK1,FLT1,etc

>  <Form> (3,211)
free base

>  <CAS> (3,211)
1123837-84-2

>  <URL> (3,211)
http://www.selleckchem.com/products/sitravatinib-mgcd516.html

$$$$
Tirofiban Hydrochloride.cdx
csChFnd80/03291913072D

 32 31  0  0  0  0  0  0  0  0999 V2000
    5.6000    5.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4000    5.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7032    4.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4043    3.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,212)
3212

>  <Formula> (3,212)
C22H39ClN2O6S

>  <MolWeight> (3,212)
495.07286

>  <Cat> (3,212)
S8594

>  <Name> (3,212)
Tirofiban Hydrochloride

>  <Synonyms> (3,212)
MK-383 Hydrochloride

>  <Target> (3,212)
GPIIb/IIIa

>  <Form> (3,212)
hydrochloride hydrate

>  <CAS> (3,212)
150915-40-5

>  <URL> (3,212)
http://www.selleckchem.com/products/tirofiban-hydrochlorid.html

$$$$
3BDO.cdx
csChFnd80/03291913072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
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  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,213)
3213

>  <Formula> (3,213)
C18H17NO5

>  <MolWeight> (3,213)
327.33128

>  <Cat> (3,213)
S8317

>  <Name> (3,213)
3BDO

>  <Synonyms> (3,213)
3-benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one

>  <Target> (3,213)
FKBP1A

>  <Form> (3,213)
free base

>  <CAS> (3,213)
890405-51-3

>  <URL> (3,213)
http://www.selleckchem.com/products/3bdo.html

$$$$
A-317491.cdx
csChFnd80/03291913072D

 42 46  0  0  0  0  0  0  0  0999 V2000
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>  <Synonyms> (3,217)
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>  <Target> (3,217)
Nanog

>  <Form> (3,217)
free base

>  <CAS> (3,217)
1129403-56-0

>  <URL> (3,217)
http://www.selleckchem.com/products/amcasertib-bbi503.html

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csChFnd80/03291913072D

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>  <Formula> (3,218)
C19H17NO5S

>  <MolWeight> (3,218)
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>  <Cat> (3,218)
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SF2523

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>  <Target> (3,218)
DNA-PK,PI3K¦Á,PI3K¦Ã ,BRD4,mTOR

>  <Form> (3,218)
free base

>  <CAS> (3,218)
1174428-47-7

>  <URL> (3,218)
http://www.selleckchem.com/products/sf2523.html

$$$$
IPI-549.cdx
csChFnd80/03291913072D

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3219

>  <Formula> (3,219)
C30H24N8O2

>  <MolWeight> (3,219)
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>  <Cat> (3,219)
S8330

>  <Name> (3,219)
IPI-549

>  <Synonyms> (3,219)
N/A

>  <Target> (3,219)
PI3K¦Ã

>  <CAS> (3,219)
1693758-51-8

>  <URL> (3,219)
http://www.selleckchem.com/products/ipi-549.html

$$$$
8-OH-DPAT (8-Hydroxy-DPAT).cdx
csChFnd80/03291913072D

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3220

>  <Formula> (3,220)
C16H25NO

>  <MolWeight> (3,220)
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>  <Name> (3,220)
8-OH-DPAT (8-Hydroxy-DPAT)

>  <Synonyms> (3,220)
N/A

>  <Target> (3,220)
5-HT1A

>  <Form> (3,220)
free base

>  <CAS> (3,220)
1693758-51-8

>  <URL> (3,220)
http://www.selleckchem.com/products/8-oh-dpat-8-hydroxy-dpat.html

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GBT440.cdx
csChFnd80/03291913072D

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>  <Target> (3,221)
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free base

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1446321-46-5

>  <URL> (3,221)
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hydrochloride 

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1952251-28-3

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867164-40-7

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integrin ¦Á5¦Â1,¦Áv¦Â3

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free base

>  <CAS> (3,225)
262438-43-7

>  <URL> (3,225)
http://www.selleckchem.com/products/atn-161.html

$$$$
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Autophagy

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Trihydrochloride

>  <CAS> (3,226)
1391426-24-6

>  <URL> (3,226)
http://www.selleckchem.com/products/lys05.html

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1402438-74-7

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1426138-42-2

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M  END
>  <Mol_ID> (3,230)
3230

>  <Formula> (3,230)
C19H17N3O2S2

>  <MolWeight> (3,230)
383.48718

>  <Cat> (3,230)
S8465

>  <Name> (3,230)
GSK'872 (GSK2399872A)

>  <Synonyms> (3,230)
N/A

>  <Target> (3,230)
RIP3K

>  <Form> (3,230)
Free base

>  <CAS> (3,230)
1346546-69-7

>  <URL> (3,230)
http://www.selleckchem.com/products/GSK872-GSK2399872A.html

$$$$
KRpep-2d.cdx
csChFnd80/03291913072D

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KRpep-2d

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N/A

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K-Ras(G12D)

>  <Form> (3,231)
Free base

>  <URL> (3,231)
http://www.selleckchem.com/products/kppep-2d.html

$$$$
TAK-117 (INK-1117,MLN-1117 ).cdx
csChFnd80/03291913072D

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3232

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C19H17N5O3

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S8581

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Serabelisib (INK-1117,MLN-1117,TAK-117)

>  <Synonyms> (3,232)
N/A

>  <Target> (3,232)
PI3K¦Á 

>  <Form> (3,232)
Free base

>  <CAS> (3,232)
1268454-23-4

>  <URL> (3,232)
http://www.selleckchem.com/products/tak-117-ink-1117-mln-1117.html

$$$$
¦Á-cyano-4-hydroxycinnamic acid(¦Á-CHCA).cdx
csChFnd80/03291913072D

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S8612

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¦Á-cyano-4-hydroxycinnamic acid(¦Á-CHCA)

>  <Synonyms> (3,233)
N/A

>  <Target> (3,233)
MCT

>  <Form> (3,233)
free base

>  <CAS> (3,233)
28166-41-8

>  <URL> (3,233)
http://www.selleckchem.com/products/alpha-cyano-4-hydroxycinnamic-acid-alpha-chca.html

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/03291913072D

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3234

>  <Formula> (3,234)
C2HCl2NaO2

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S8615

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Sodium dichloroacetate (DCA)

>  <Synonyms> (3,234)
bichloroacetic acid, BCA

>  <Target> (3,234)
PDK

>  <Form> (3,234)
sodium salt

>  <CAS> (3,234)
2156-56-1

>  <URL> (3,234)
http://www.selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
TSR-011 (Belizatinib).cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,235)
3235

>  <Formula> (3,235)
C33H44FN5O3

>  <MolWeight> (3,235)
577.7325632

>  <Cat> (3,235)
S8511

>  <Name> (3,235)
Belizatinib (TSR-011)

>  <Synonyms> (3,235)
N/A

>  <Target> (3,235)
ALK,TRK

>  <Form> (3,235)
free base

>  <CAS> (3,235)
1357920-84-3

>  <URL> (3,235)
http://www.selleckchem.com/products/tsr-011-belizatinib.html

$$$$
HJC0152.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,236)
3236

>  <Formula> (3,236)
C15H14Cl3N3O4

>  <MolWeight> (3,236)
406.64836

>  <Cat> (3,236)
S8561

>  <Name> (3,236)
HJC0152

>  <Synonyms> (3,236)
N/A

>  <Target> (3,236)
STAT3

>  <Form> (3,236)
hydrochloride

>  <CAS> (3,236)
1420290-99-8

>  <URL> (3,236)
http://www.selleckchem.com/products/hjc0152.html

$$$$
Autophinib.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,237)
3237

>  <Formula> (3,237)
C14H11ClN6O3

>  <MolWeight> (3,237)
346.72854

>  <Cat> (3,237)
S8596

>  <Name> (3,237)
Autophinib

>  <Synonyms> (3,237)
N/A

>  <Target> (3,237)
autophagy

>  <Form> (3,237)
free base

>  <CAS> (3,237)
1644443-47-9

>  <URL> (3,237)
http://www.selleckchem.com/products/autophinib.html

$$$$
FIN56.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,238)
3238

>  <Formula> (3,238)
C25H31N3O5S2

>  <MolWeight> (3,238)
517.66074

>  <Cat> (3,238)
S8254

>  <Name> (3,238)
FIN56

>  <Synonyms> (3,238)
N/A

>  <Target> (3,238)
squalene synthase,ferroptosis

>  <Form> (3,238)
free base

>  <CAS> (3,238)
1083162-61-1

>  <URL> (3,238)
http://www.selleckchem.com/products/fin56.html

$$$$
LW 6.cdx
csChFnd80/03291913072D

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free base

>  <CAS> (3,240)
1802929-43-6

>  <URL> (3,240)
http://www.selleckchem.com/products/prn1371.html

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N/A

>  <Target> (3,241)
IDH1,IDH2 

>  <Form> (3,241)
free base

>  <CAS> (3,241)
1644545-52-7

>  <URL> (3,241)
http://www.selleckchem.com/products/ag-881.html

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>  <Formula> (3,242)
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>  <Cat> (3,242)
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>  <Name> (3,242)
S 38093

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human H3 receptor,mouse H3 receptor,rat H3 r

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>  <CAS> (3,242)
862896-30-8

>  <URL> (3,242)
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1254053-43-4

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1916571-90-8

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>  <Synonyms> (3,247)
N/A

>  <Target> (3,247)
SGLT2 

>  <Form> (3,247)
free base

>  <CAS> (3,247)
761423-87-4

>  <URL> (3,247)
http://www.selleckchem.com/products/ipragliflozin-asp-1941.html

$$$$
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>  <Mol_ID> (3,248)
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C7H6N4

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3-TYP

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3-(1H-1,2,3-triazol-4-yl) pyridine

>  <Target> (3,248)
SIRT3,SIRT1,SIRT2

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free base

>  <CAS> (3,248)
120241-79-4

>  <URL> (3,248)
http://www.selleckchem.com/products/3-typ.html

$$$$
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csChFnd80/03291913072D

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C22H21Cl2N3O3

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446.32644

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PF-06726304

>  <Synonyms> (3,249)
PF-6726304

>  <Target> (3,249)
Ezh2 (wild-type),EZH2 Y641N

>  <Form> (3,249)
free base

>  <CAS> (3,249)
1616287-82-1

>  <URL> (3,249)
http://www.selleckchem.com/products/pf-06726304.html

$$$$
R-IMPP.cdx
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R-IMPP

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>  <Target> (3,250)
PCSK9 

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free base

>  <CAS> (3,250)
no cas

>  <URL> (3,250)
http://www.selleckchem.com/products/r-impp.html

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ROC-325.cdx
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>  <Name> (3,251)
ROC-325

>  <Synonyms> (3,251)
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>  <Target> (3,251)
Autophagy

>  <Form> (3,251)
free base

>  <CAS> (3,251)
1859141-26-6

>  <URL> (3,251)
http://www.selleckchem.com/products/roc-325.html

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109110  2  0  0  0  0
106110  1  0  0  0  0
109111  1  0  0  0  0
111112  2  0  0  0  0
112113  1  0  0  0  0
113114  2  0  0  0  0
110114  1  0  0  0  0
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116117  1  0  0  0  0
116118  1  0  0  0  0
117119  2  0  0  0  0
115120  1  0  0  0  0
120121  2  0  0  0  0
121122  1  0  0  0  0
122123  2  0  0  0  0
123124  1  0  0  0  0
124125  2  0  0  0  0
120125  1  0  0  0  0
123126  1  0  0  0  0
129131  2  0  0  0  0
128130  1  6  0  0  0
128129  1  0  0  0  0
128127  1  0  0  0  0
127132  1  0  0  0  0
127133  1  6  0  0  0
M  END
>  <Mol_ID> (3,254)
3254

>  <Formula> (3,254)
C92H120N24O26S

>  <MolWeight> (3,254)
2010.1474

>  <Cat> (3,254)
S8601

>  <Name> (3,254)
CP2

>  <Synonyms> (3,254)
N/A

>  <Target> (3,254)
KDM4C,KDM4A

>  <Form> (3,254)
free base

>  <CAS> (3,254)
No

>  <URL> (3,254)
http://www.selleckchem.com/products/cp2.html

$$$$
S3619 Citicoline sodium.cdx
csChFnd80/03291913072D

 32 32  0  0  0  0  0  0  0  0999 V2000
   11.4612    5.3353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4663    6.7353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3399    4.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    4.5186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2702    7.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6935    7.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7487    3.2064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1484    3.1897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9332    4.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2665    8.8465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0550    6.7476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6898    8.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9138    2.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9573    2.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4588    9.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5212    2.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4463   10.9546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6892    1.1239    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.5596    1.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8544    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8073    0.2933    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2782    1.4087    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.7197    2.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8314    0.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    0.8528    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3328    2.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747    4.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907    4.3109    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2306    2.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    5.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0548    0.3387    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
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 10 15  2  0  0  0  0
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 13 16  1  0  0  0  0
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 16 18  1  0  0  0  0
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 22 24  2  0  0  0  0
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 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (3,255)
3255

>  <Formula> (3,255)
C14H25N4NaO11P2

>  <MolWeight> (3,255)
510.305792

>  <Cat> (3,255)
S3619

>  <Name> (3,255)
Citicoline sodium

>  <Synonyms> (3,255)
CDP-choline

>  <Target> (3,255)
Others

>  <Form> (3,255)
sodium salt

>  <CAS> (3,255)
33818-15-4

>  <URL> (3,255)
http://www.selleckchem.com/products/citicoline-sodium.html

$$$$
S3703 Phenethyl alcohol.cdx
csChFnd80/03291913072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,256)
3256

>  <Formula> (3,256)
C8H10O

>  <MolWeight> (3,256)
122.1644

>  <Cat> (3,256)
S3703

>  <Name> (3,256)
Phenethyl alcohol

>  <Synonyms> (3,256)
2-phenylethanol, 2-Phenylethyl alcohol, Benzeneethanol, Phenylethanol

>  <Target> (3,256)
Others

>  <Form> (3,256)
free base

>  <CAS> (3,256)
22258

>  <URL> (3,256)
http://www.selleckchem.com/products/phenethyl-alcohol.html

$$$$
CPI-444.cdx
csChFnd80/03291913072D

 23 26  0  0  0  0  0  0  0  0999 V2000
    5.8723    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848    3.7271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    5.8271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    6.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179    5.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    3.9944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5096    3.7271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2174    8.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7848   10.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3848   10.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521    8.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 11 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 11  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,257)
3257

>  <Formula> (3,257)
C16H12FN5O

>  <MolWeight> (3,257)
309.2977832

>  <Cat> (3,257)
S8575

>  <Name> (3,257)
A2AR antagonist 1

>  <Synonyms> (3,257)
N/A

>  <Target> (3,257)
A2AR,A1R

>  <Form> (3,257)
free base

>  <CAS> (3,257)
443103-97-7

>  <URL> (3,257)
http://www.selleckchem.com/products/a2ar-antagonist-1.html

$$$$
S3631 (S)-Methylisothiourea sulfate.cdx
csChFnd80/03291913072D

  6  4  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4926    0.7480    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
A    6
?0.5H2SO4?
M  END
>  <Mol_ID> (3,258)
3258

>  <Formula> (3,258)
C2H6N2RS

>  <MolWeight> (3,258)
90.14744

>  <Cat> (3,258)
S3631

>  <Name> (3,258)
(S)-Methylisothiourea sulfate

>  <Synonyms> (3,258)
N/A

>  <Target> (3,258)
iNOS

>  <Form> (3,258)
sulfate

>  <CAS> (3,258)
867-44-7

>  <URL> (3,258)
http://www.selleckchem.com/products/s-methylisothiourea-sulfate.html

$$$$
ACSS2 inhibitor.cdx
csChFnd80/03291913072D

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.8531    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  0  0  0  0
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M  END
>  <Mol_ID> (3,259)
3259

>  <Formula> (3,259)
C20H18N4O2S2

>  <MolWeight> (3,259)
410.51252

>  <Cat> (3,259)
S8588

>  <Name> (3,259)
ACSS2 inhibitor

>  <Synonyms> (3,259)
N/A

>  <Target> (3,259)
ACSS2

>  <Form> (3,259)
free base

>  <CAS> (3,259)
508186-14-9

>  <URL> (3,259)
http://www.selleckchem.com/products/acss2-inhibitor.html

$$$$
S3620 ¦Â-Glycerophosphate (sodium salt hydrate).cdx
csChFnd80/03291913072D

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    2.4249    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3693    5.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.0915    5.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  6 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,260)
3260

>  <Formula> (3,260)
C3H17Na2O11P

>  <MolWeight> (3,260)
306.113781

>  <Cat> (3,260)
S3620

>  <Name> (3,260)
¦Â-Glycerophosphate sodium salt hydrate

>  <Synonyms> (3,260)
N/A

>  <Target> (3,260)
phosphotase

>  <Form> (3,260)
sodium salt hydrate

>  <CAS> (3,260)
13408-09-8

>  <URL> (3,260)
http://www.selleckchem.com/products/beta-glycerophosphate-sodium-salt-hydrate.html

$$$$
PF-06409577.cdx
csChFnd80/03291913072D

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  7 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 24  7  1  0  0  0  0
M  END
>  <Mol_ID> (3,261)
3261

>  <Formula> (3,261)
C19H16ClNO3

>  <MolWeight> (3,261)
341.78824

>  <Cat> (3,261)
S8335

>  <Name> (3,261)
PF-06409577

>  <Synonyms> (3,261)
N/A

>  <Target> (3,261)
AMPK ¦Á2¦Â1¦Ã1,AMPK ¦Á1¦Â1¦Ã1

>  <Form> (3,261)
free base

>  <CAS> (3,261)
1467057-23-3

>  <URL> (3,261)
http://www.selleckchem.com/products/pf-06409577.html

$$$$
CCG-203971.cdx
csChFnd80/03291913072D

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    2.2157    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
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  8 10  2  0  0  0  0
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 15  9  1  0  0  0  0
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 29  7  2  0  0  0  0
M  END
>  <Mol_ID> (3,262)
3262

>  <Formula> (3,262)
C23H21ClN2O3

>  <MolWeight> (3,262)
408.87744

>  <Cat> (3,262)
S8469

>  <Name> (3,262)
CCG-203971

>  <Synonyms> (3,262)
N/A

>  <Target> (3,262)
SRE.L

>  <Form> (3,262)
free base

>  <CAS> (3,262)
1443437-74-8

>  <URL> (3,262)
http://www.selleckchem.com/products/ccg-203971.html

$$$$
Reparixin(Repertaxin).cdx
csChFnd80/03291913072D

 19 19  0  0  0  0  0  0  0  0999 V2000
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 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,263)
3263

>  <Formula> (3,263)
C14H21NO3S

>  <MolWeight> (3,263)
283.38644

>  <Cat> (3,263)
S8640

>  <Name> (3,263)
Reparixin (Repertaxin)

>  <Synonyms> (3,263)
N/A

>  <Target> (3,263)
CXCR1,CXCR2,CXCL8

>  <Form> (3,263)
free base

>  <CAS> (3,263)
266359-83-5

>  <URL> (3,263)
http://www.selleckchem.com/products/reparixin-repertaxin.html

$$$$
PKM2 inhibitor(compound 3k).cdx
csChFnd80/03291913072D

 23 25  0  0  0  0  0  0  0  0999 V2000
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,264)
3264

>  <Formula> (3,264)
C18H19NO2S2

>  <MolWeight> (3,264)
345.47896

>  <Cat> (3,264)
S8616

>  <Name> (3,264)
PKM2 inhibitor(compound 3k)

>  <Synonyms> (3,264)
N/A

>  <Target> (3,264)
PKM2

>  <Form> (3,264)
free base

>  <CAS> (3,264)
94164-88-2

>  <URL> (3,264)
http://www.selleckchem.com/products/pkm2-inhibitor-compound-3k.html

$$$$
S3650 Penicillin V potassium salt.cdx
csChFnd80/03291913072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    9.4711    2.8060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4570    4.2181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7887    2.4183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0892    2.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0764    4.2050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.6522    3.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
  2 26  1  6  0  0  0
M  END
>  <Mol_ID> (3,265)
3265

>  <Formula> (3,265)
C16H17KN2O5S

>  <MolWeight> (3,265)
388.47988

>  <Cat> (3,265)
S3650

>  <Name> (3,265)
Penicillin V potassium salt

>  <Synonyms> (3,265)
Phenoxymethylpenicillin potassium salt

>  <Target> (3,265)
Antifection

>  <Form> (3,265)
potassium salt

>  <CAS> (3,265)
132-98-9

>  <URL> (3,265)
http://www.selleckchem.com/products/penicillin-v-potassium-salt.html

$$$$
Chondroitin sulfate.cdx
csChFnd80/03291913072D

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6415    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  3  7  1  1  0  0  0
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 10  8  1  1  0  0  0
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 11 12  1  0  0  0  0
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 17 22  1  0  0  0  0
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 29 31  2  0  0  0  0
  4 32  1  6  0  0  0
A   33
n
M  END
>  <Mol_ID> (3,266)
3266

>  <Formula> (3,266)
C16H27NO14RS

>  <MolWeight> (3,266)
489.44888

>  <Cat> (3,266)
S2416

>  <Name> (3,266)
Chondroitin sulfate

>  <Synonyms> (3,266)
N/A

>  <Target> (3,266)
Others

>  <Form> (3,266)
sulfate

>  <CAS> (3,266)
9007-28-7

>  <URL> (3,266)
http://www.selleckchem.com/products/chondroitin-sulfate.html

$$$$
S3667 Imipenem.cdx
csChFnd80/03291913072D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.5166    2.8041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6800    3.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1059    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3459    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0  0  0  0
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 13 14  1  0  0  0  0
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 14 15  1  0  0  0  0
 12 13  1  0  0  0  0
  3 12  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
  6 18  1  0  0  0  0
  6 21  1  1  0  0  0
  5 22  1  6  0  0  0
M  END
>  <Mol_ID> (3,267)
3267

>  <Formula> (3,267)
C12H19N3O5S

>  <MolWeight> (3,267)
317.36136

>  <Cat> (3,267)
S3667

>  <Name> (3,267)
Imipenem

>  <Synonyms> (3,267)
N/A

>  <Target> (3,267)
AmpC ¦Â-lactamase

>  <Form> (3,267)
hydrate

>  <CAS> (3,267)
74431-23-5

>  <URL> (3,267)
http://www.selleckchem.com/products/imipenem.html

$$$$
MKC-3946.cdx
csChFnd80/03291913072D

 27 30  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (3,268)
3268

>  <Formula> (3,268)
C21H20N2O3S

>  <MolWeight> (3,268)
380.4601

>  <Cat> (3,268)
S8286

>  <Name> (3,268)
MKC-3946

>  <Synonyms> (3,268)
N/A

>  <Target> (3,268)
IRE1¦Á endoribonuclease

>  <Form> (3,268)
free base

>  <CAS> (3,268)
1093119-54-0

>  <URL> (3,268)
http://www.selleckchem.com/products/mkc-3946.html

$$$$
S3649 Ceftazidime.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,269)
3269

>  <Formula> (3,269)
C22H22N6O7S2

>  <MolWeight> (3,269)
546.57608

>  <Cat> (3,269)
S3649

>  <Name> (3,269)
Ceftazidime

>  <Synonyms> (3,269)
N/A

>  <Target> (3,269)
Antifection

>  <Form> (3,269)
inner salt

>  <CAS> (3,269)
72558-82-8

>  <URL> (3,269)
http://www.selleckchem.com/products/ceftazidime.html

$$$$
S3662 Pirenzepine (dihydrochloride).cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,270)
3270

>  <Formula> (3,270)
C19H23Cl2N5O2

>  <MolWeight> (3,270)
424.32422

>  <Cat> (3,270)
S3662

>  <Name> (3,270)
Pirenzepine dihydrochloride

>  <Synonyms> (3,270)
N/A

>  <Target> (3,270)
AChR

>  <Form> (3,270)
dihydrochloride

>  <CAS> (3,270)
29868-97-1

>  <URL> (3,270)
http://www.selleckchem.com/products/pirenzepine-dihydrochlori

$$$$
S3669 Carmustine.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,271)
3271

>  <Formula> (3,271)
C5H9Cl2N3O2

>  <MolWeight> (3,271)
214.04986

>  <Cat> (3,271)
S3669

>  <Name> (3,271)
Carmustine

>  <Synonyms> (3,271)
bis-chloroethylnitrosourea, BCNU, BiCNU|

>  <Target> (3,271)
Others

>  <Form> (3,271)
free base

>  <CAS> (3,271)
154-93-8

>  <URL> (3,271)
http://www.selleckchem.com/products/carmustine.html

$$$$
S3737 Cangrelor Tetrasodium.cdx
csChFnd80/03291913072D

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M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (3,272)
3272

>  <Formula> (3,272)
C17H21Cl2F3N5Na4O12P3S2

>  <MolWeight> (3,272)
864.2865126

>  <Cat> (3,272)
S3737

>  <Name> (3,272)
Cangrelor Tetrasodium

>  <Synonyms> (3,272)
AR-C69931MX

>  <Target> (3,272)
P2Y12 receptor

>  <Form> (3,272)
tetrasodium salt

>  <CAS> (3,272)
163706-36-3

>  <URL> (3,272)
http://www.selleckchem.com/products/cangrelor-tetrasodium.html

$$$$
S3721 Bilastine.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,273)
3273

>  <Formula> (3,273)
C28H37N3O3

>  <MolWeight> (3,273)
463.61168

>  <Cat> (3,273)
S3721

>  <Name> (3,273)
Bilastine

>  <Synonyms> (3,273)
N/A

>  <Target> (3,273)
H1 receptor

>  <Form> (3,273)
free base

>  <CAS> (3,273)
202189-78-4

>  <URL> (3,273)
http://www.selleckchem.com/products/bilastine.html

$$$$
Diphenyleneiodonium chloride (DPI).cdx
csChFnd80/03291913072D

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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (3,274)
3274

>  <Formula> (3,274)
C12H8ClI

>  <MolWeight> (3,274)
314.54939

>  <Cat> (3,274)
S8639

>  <Name> (3,274)
Diphenyleneiodonium chloride (DPI)

>  <Synonyms> (3,274)
N/A

>  <Target> (3,274)
NADPH oxidase

>  <Form> (3,274)
chloride

>  <CAS> (3,274)
4673-26-1

>  <URL> (3,274)
http://www.selleckchem.com/products/diphenyleneiodonium-chloride-dpi.html

$$$$
LYN-1604.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,275)
3275

>  <Formula> (3,275)
C33H45Cl4N3O2

>  <MolWeight> (3,275)
657.5413

>  <Cat> (3,275)
S8597

>  <Name> (3,275)
LYN-1604

>  <Synonyms> (3,275)
N/A

>  <Target> (3,275)
ULK1

>  <Form> (3,275)
dihydrochloride

>  <CAS> (3,275)
2088939-99-3(free base)

>  <URL> (3,275)
http://www.selleckchem.com/products/lyn-1604.html

$$$$
GNF-6231.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,276)
3276

>  <Formula> (3,276)
C24H25FN6O2

>  <MolWeight> (3,276)
448.4927032

>  <Cat> (3,276)
S8644

>  <Name> (3,276)
GNF-6231

>  <Synonyms> (3,276)
N/A

>  <Target> (3,276)
Porcupine

>  <Form> (3,276)
free base

>  <CAS> (3,276)
1243245-18-2

>  <URL> (3,276)
http://www.selleckchem.com/products/gnf-6231.html

$$$$
ACY-738.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,277)
3277

>  <Formula> (3,277)
C14H14N4O2

>  <MolWeight> (3,277)
270.28656

>  <Cat> (3,277)
S8648

>  <Name> (3,277)
ACY-738

>  <Synonyms> (3,277)
N/A

>  <Target> (3,277)
HDAC6

>  <Form> (3,277)
free base

>  <CAS> (3,277)
1375465-91-0

>  <URL> (3,277)
http://www.selleckchem.com/products/acy-738.html

$$$$
S3642 Cesium chloride.cdx
csChFnd80/03291913072D

  2  1  0  0  0  0  0  0  0  0999 V2000
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    1.4000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <Mol_ID> (3,278)
3278

>  <Formula> (3,278)
ClCs

>  <MolWeight> (3,278)
168.35845

>  <Cat> (3,278)
S3642

>  <Name> (3,278)
Cesium chloride

>  <Synonyms> (3,278)
CsCl

>  <Target> (3,278)
Others

>  <Form> (3,278)
inorganic salt

>  <CAS> (3,278)
7647-17-8

>  <URL> (3,278)
http://www.selleckchem.com/products/cesium-chloride.html

$$$$
S3738 Travoprost.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,279)
3279

>  <Formula> (3,279)
C26H35F3O6

>  <MolWeight> (3,279)
500.5477096

>  <Cat> (3,279)
S3738

>  <Name> (3,279)
Travoprost

>  <Synonyms> (3,279)
Travoprostum

>  <Target> (3,279)
 Prostaglandin F receptor

>  <Form> (3,279)
free base

>  <CAS> (3,279)
157283-68-6

>  <URL> (3,279)
http://www.selleckchem.com/products/travoprost.html

$$$$
S3715 Boldenone Undecylenate.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,280)
3280

>  <Formula> (3,280)
C30H44O3

>  <MolWeight> (3,280)
452.66856

>  <Cat> (3,280)
S3715

>  <Name> (3,280)
Boldenone Undecylenate

>  <Synonyms> (3,280)
N/A

>  <Target> (3,280)
androgen receptor

>  <Form> (3,280)
free base

>  <CAS> (3,280)
13103-34-9

>  <URL> (3,280)
http://www.selleckchem.com/products/boldenone-undecylenate.html

$$$$
EAD1.cdx
csChFnd80/03291913072D

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EAD1

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N/A

>  <Target> (3,281)
Autophagy

>  <Form> (3,281)
Trifluoroacetate

>  <CAS> (3,281)
1644388-26-0(free base)

>  <URL> (3,281)
http://www.selleckchem.com/products/ead1.html

$$$$
COTI-2.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,282)
3282

>  <Formula> (3,282)
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COTI-2

>  <Synonyms> (3,282)
N/A

>  <Target> (3,282)
p53 mutants

>  <Form> (3,282)
free base

>  <CAS> (3,282)
1039455-84-9

>  <URL> (3,282)
http://www.selleckchem.com/products/coti-2.html

$$$$
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>  <Formula> (3,283)
C31H43N3Na10O49S8

>  <MolWeight> (3,283)
1728.08152

>  <Cat> (3,283)
S3736

>  <Name> (3,283)
Fondaparinux Sodium

>  <Synonyms> (3,283)
Natural heparin pentasaccharide Sodium

>  <Target> (3,283)
Factor Xa

>  <Form> (3,283)
decasodium salt

>  <CAS> (3,283)
114870-03-0

>  <URL> (3,283)
http://www.selleckchem.com/products/fondaparinux-sodium.html

$$$$
S3748 Acamprosate Calcium.cdx
csChFnd80/03291913072D

 12 10  0  0  0  0  0  0  0  0999 V2000
    7.2632    1.3510    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0504    2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8279    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4068    1.3510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    3.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0140    1.2993    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
A   12
?0.5Ca2+?
M  END
>  <Mol_ID> (3,284)
3284

>  <Formula> (3,284)
C5H10NO4RS-

>  <MolWeight> (3,284)
180.2022

>  <Cat> (3,284)
S3748

>  <Name> (3,284)
Acamprosate CalciuM

>  <Synonyms> (3,284)
N-Acetylhomotaurine Calcium, calcium acetylhomotaurinate

>  <Target> (3,284)
GABA Receptor

>  <Form> (3,284)
calcium salt

>  <CAS> (3,284)
77337-73-6

>  <URL> (3,284)
http://www.selleckchem.com/products/acamprosate-calcium.html

$$$$
S3749 Calcium gluconate.cdx
csChFnd80/03291913072D

 28 24  0  0  0  0  0  0  0  0999 V2000
    8.4870    8.1521    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2746    7.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    6.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.4521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    9.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.4521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2124    8.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5600    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.3475    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1351    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3475    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1351    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9227    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0729    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    4.5549    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   13.1607    4.4820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  1  1  0  0  0
  7  9  1  0  0  0  0
  7 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  1  6  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 21  1  1  0  0  0
 20 22  1  0  0  0  0
 20 23  1  1  0  0  0
 22 24  1  0  0  0  0
 22 25  1  6  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,285)
3285

>  <Formula> (3,285)
C12H24CaO15

>  <MolWeight> (3,285)
448.38796

>  <Cat> (3,285)
S3749

>  <Name> (3,285)
Calcium gluconate

>  <Synonyms> (3,285)
Calcarea gluconica, Calcium gluconate anhydrous, Calcium D-gluconate, Calciofon, Glucobiogen

>  <Target> (3,285)
Others

>  <Form> (3,285)
calcium salt, hydrate

>  <CAS> (3,285)
66905-23-5

>  <URL> (3,285)
http://www.selleckchem.com/products/calcium-gluconate.html

$$$$
octocrylene.cdx
csChFnd80/03291913072D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  1  7  1  0  0  0  0
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 10  2  1  0  0  0  0
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 16 11  1  0  0  0  0
  5 17  1  0  0  0  0
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 18 20  1  0  0  0  0
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 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,286)
3286

>  <Formula> (3,286)
C24H27NO2

>  <MolWeight> (3,286)
361.47668

>  <Cat> (3,286)
S1750

>  <Name> (3,286)
Octocrylene

>  <Synonyms> (3,286)
N/A

>  <Target> (3,286)
Others

>  <Form> (3,286)
free base

>  <CAS> (3,286)
6197-30-4

>  <URL> (3,286)
http://www.selleckchem.com/products/octocrylene.html

$$$$
FM-381.cdx
csChFnd80/03291913072D

 32 36  0  0  0  0  0  0  0  0999 V2000
    8.9819    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2050    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4139    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,287)
3287

>  <Formula> (3,287)
C24H24N6O2

>  <MolWeight> (3,287)
428.48636

>  <Cat> (3,287)
S8541

>  <Name> (3,287)
FM-381

>  <Synonyms> (3,287)
N/A

>  <Target> (3,287)
JAK3

>  <Form> (3,287)
free base

>  <CAS> (3,287)
No

>  <URL> (3,287)
http://www.selleckchem.com/products/fm-381.html

$$$$
CA-4948.cdx
csChFnd80/03291913072D

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IDO-1

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free base

>  <CAS> (3,289)
198474-05-4

>  <URL> (3,289)
http://www.selleckchem.com/products/pf-06840003.html

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>  <Name> (3,290)
GSK3326595 (EPZ015938)

>  <Synonyms> (3,290)
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>  <Target> (3,290)
PRMT5

>  <Form> (3,290)
free base

>  <CAS> (3,290)
1616392-22-3

>  <URL> (3,290)
http://www.selleckchem.com/products/gsk3326595-epz015938.html

$$$$
S3614 Lupeol.cdx
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Lupeol

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(3¦Â,13¦Î)-Lup-20(29)-en-3-ol, Clerodol, Monogynol B, Fagarasterol, Farganasterol

>  <Target> (3,291)
Others

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free base

>  <CAS> (3,291)
545-47-1

>  <URL> (3,291)
http://www.selleckchem.com/products/lupeol.html

$$$$
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>  <Name> (3,292)
Adenosine Dialdehyde (ADOX)

>  <Synonyms> (3,292)
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>  <Target> (3,292)
AdoHcy hydrolase

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free base

>  <CAS> (3,292)
34240-05-6

>  <URL> (3,292)
http://www.selleckchem.com/products/adenosine-dialdehyde-adox.html

$$$$
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M  END
>  <Mol_ID> (3,293)
3293

>  <Formula> (3,293)
C23H26N2O2S

>  <MolWeight> (3,293)
394.52974

>  <Cat> (3,293)
S8647

>  <Name> (3,293)
iCRT3

>  <Synonyms> (3,293)
N/A

>  <Target> (3,293)
Wnt/¦Â-catenin

>  <Form> (3,293)
free base

>  <CAS> (3,293)
901751-47-1

>  <URL> (3,293)
http://www.selleckchem.com/products/icrt3.html

$$$$
C188-9.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,294)
3294

>  <Formula> (3,294)
C27H21NO5S

>  <MolWeight> (3,294)
471.52434

>  <Cat> (3,294)
S8605

>  <Name> (3,294)
C188-9

>  <Synonyms> (3,294)
N/A

>  <Target> (3,294)
STAT3

>  <Form> (3,294)
free base

>  <CAS> (3,294)
432001-19-9

>  <URL> (3,294)
http://www.selleckchem.com/products/c188-9.html

$$$$
3PO.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,295)
3295

>  <Formula> (3,295)
C13H10N2O

>  <MolWeight> (3,295)
210.2313

>  <Cat> (3,295)
S7639

>  <Name> (3,295)
3PO

>  <Synonyms> (3,295)
3-(3-pyridinyl)-1-(4-pyridinyl)-2-propen-1-one

>  <Target> (3,295)
PFKFB3

>  <Form> (3,295)
free base

>  <CAS> (3,295)
18550-98-6

>  <URL> (3,295)
http://www.selleckchem.com/products/3po.html

$$$$
S5146 3-Methylpyrazole.cdx
csChFnd80/03291913072D

  6  6  0  0  0  0  0  0  0  0999 V2000
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  3  6  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (3,296)
3296

>  <Formula> (3,296)
C4H6N2

>  <MolWeight> (3,296)
82.10384

>  <Cat> (3,296)
S5146

>  <Name> (3,296)
3-Methylpyrazole

>  <Synonyms> (3,296)
3-MP

>  <Target> (3,296)
Others

>  <Form> (3,296)
free base

>  <CAS> (3,296)
1453-58-3

>  <URL> (3,296)
http://www.selleckchem.com/products/3-methylpyrazole.html

$$$$
S5147 1,3,5-Trimethylpyrazole.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,297)
3297

>  <Formula> (3,297)
C6H10N2

>  <MolWeight> (3,297)
110.157

>  <Cat> (3,297)
S5147

>  <Name> (3,297)
1,3,5-Trimethylpyrazole

>  <Synonyms> (3,297)
1,3,5-TMePz; 1,3,5-Trimethyl-1H-pyrazole

>  <Target> (3,297)
Others

>  <Form> (3,297)
free base

>  <CAS> (3,297)
1072-91-9

>  <URL> (3,297)
http://www.selleckchem.com/products/1-3-5-trimethylpyrazole.html

$$$$
S5148 2-Methylenebutyrolactone.cdx
csChFnd80/03291913072D

  7  7  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,298)
3298

>  <Formula> (3,298)
C5H6O2

>  <MolWeight> (3,298)
98.09994

>  <Cat> (3,298)
S5148

>  <Name> (3,298)
2-Methylenebutyrolactone

>  <Synonyms> (3,298)
Tulipalin A, MBL, ¦Á-methylene-¦Ã-butyrolactone

>  <Target> (3,298)
Others

>  <Form> (3,298)
free base

>  <CAS> (3,298)
547-65-9

>  <URL> (3,298)
http://www.selleckchem.com/products/2-methylenebutyrolactone.html

$$$$

csChFnd80/03291913072D

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A    1
No structure
M  END
>  <Mol_ID> (3,299)
3299

>  <Formula> (3,299)
R

>  <Cat> (3,299)
S5149

>  <Name> (3,299)
Soybean isoflavones

>  <Synonyms> (3,299)
N/A

>  <Target> (3,299)
Others

>  <CAS> (3,299)
No

>  <URL> (3,299)
http://www.selleckchem.com/products/soybean-isoflavones.html

$$$$

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M  END
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>  <Formula> (3,300)
C52H86O21

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Gypenoside

>  <Synonyms> (3,300)
N/A

>  <Target> (3,300)
Others

>  <URL> (3,300)
http://www.selleckchem.com/products/gypenoside.html

$$$$
BAY 1895344.cdx
csChFnd80/03291913072D

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3301

>  <Formula> (3,301)
C20H22ClN7O

>  <MolWeight> (3,301)
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>  <Cat> (3,301)
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>  <Name> (3,301)
BAY 1895344

>  <Synonyms> (3,301)
N/A

>  <Target> (3,301)
ATR

>  <Form> (3,301)
hydrochloride

>  <CAS> (3,301)
1876467-74-1(free base)

>  <URL> (3,301)
http://www.selleckchem.com/products/bay-1895344.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,302)
3302

>  <Formula> (3,302)
C21H25ClN2O2

>  <MolWeight> (3,302)
372.8884

>  <Cat> (3,302)
S8483

>  <Name> (3,302)
CBL0137(CBL-0137)

>  <Synonyms> (3,302)
CBLC137, Curaxin 137

>  <Target> (3,302)
FACT,p53,NF-¦ÊB 

>  <Form> (3,302)
hydrochloride

>  <CAS> (3,302)
1197397-89-9

>  <URL> (3,302)
http://www.selleckchem.com/products/cbl0137-cbl-0137.html

$$$$

csChFnd80/03291913072D

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A    1
No structure
M  END
>  <Mol_ID> (3,303)
3303

>  <Formula> (3,303)
R

>  <Cat> (3,303)
S5104

>  <Name> (3,303)
Tea polyphenol

>  <Synonyms> (3,303)
N/A

>  <Target> (3,303)
Others

>  <CAS> (3,303)
84650-60-2

>  <URL> (3,303)
http://www.selleckchem.com/products/tea-polyphenol.html

$$$$
S5120 Elemicin.cdx
csChFnd80/03291913072D

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    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (3,304)
3304

>  <Formula> (3,304)
C12H16O3

>  <MolWeight> (3,304)
208.25364

>  <Cat> (3,304)
S5120

>  <Name> (3,304)
Elemicin

>  <Synonyms> (3,304)
3,4,5-trimethoxyallylbenzene

>  <Target> (3,304)
Others

>  <Form> (3,304)
free base

>  <CAS> (3,304)
487-11-6

>  <URL> (3,304)
http://www.selleckchem.com/products/elemicin.html

$$$$
S5121 Phytol.cdx
csChFnd80/03291913072D

 21 20  0  0  0  0  0  0  0  0999 V2000
   10.9119    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,305)
3305

>  <Formula> (3,305)
C20H40O

>  <MolWeight> (3,305)
296.531

>  <Cat> (3,305)
S5121

>  <Name> (3,305)
Phytol

>  <Synonyms> (3,305)
trans-Phytol

>  <Target> (3,305)
PPAR¦Á

>  <Form> (3,305)
free base

>  <CAS> (3,305)
150-86-7

>  <URL> (3,305)
http://www.selleckchem.com/products/phytol.html

$$$$
S5139 Methyl Dihydrojasmonate.cdx
csChFnd80/03291913072D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.7580    2.4144    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3263    3.7523    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4566    1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379    2.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    4.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885    4.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566    1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    6.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    5.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587    2.4203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4621    5.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8735    7.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2357    7.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,306)
3306

>  <Formula> (3,306)
C13H22O3

>  <MolWeight> (3,306)
226.31198

>  <Cat> (3,306)
S5139

>  <Name> (3,306)
Methyl Dihydrojasmonate

>  <Synonyms> (3,306)
Hedione, Kharismal

>  <Target> (3,306)
Others

>  <Form> (3,306)
free base

>  <CAS> (3,306)
24851-98-7

>  <URL> (3,306)
http://www.selleckchem.com/products/methyl-dihydrojasmonate.html

$$$$
S5138 Citral.cdx
csChFnd80/03291913072D

 12 11  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,307)
3307

>  <Formula> (3,307)
C10H16O

>  <MolWeight> (3,307)
152.23344

>  <Cat> (3,307)
S5138

>  <Name> (3,307)
Citral

>  <Synonyms> (3,307)
Geranialdehyde

>  <Target> (3,307)
Others

>  <Form> (3,307)
free base

>  <CAS> (3,307)
5392-40-5

>  <URL> (3,307)
http://www.selleckchem.com/products/citral.html

$$$$
S3965 Vanillyl Butyl Ether.cdx
csChFnd80/03291913072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6881    4.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6881    2.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    4.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9108    4.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032    4.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1140    4.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032    2.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3171    4.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5045    4.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    4.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    4.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (3,308)
3308

>  <Formula> (3,308)
C12H18O3

>  <MolWeight> (3,308)
210.26952

>  <Cat> (3,308)
S3965

>  <Name> (3,308)
Vanillyl Butyl Ether

>  <Synonyms> (3,308)
4-(Butoxymethyl)-2-methoxyphenol

>  <Target> (3,308)
Others

>  <CAS> (3,308)
82654-98-6

>  <URL> (3,308)
http://www.selleckchem.com/products/vanillyl-butyl-ether.html

$$$$
S3953 L-Lysine hydrochloride.cdx
csChFnd80/03291913072D

 11  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.3746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,309)
3309

>  <Formula> (3,309)
C6H15ClN2O2

>  <MolWeight> (3,309)
182.6485

>  <Cat> (3,309)
S3953

>  <Name> (3,309)
L-Lysine hydrochloride

>  <Synonyms> (3,309)
N/A

>  <Target> (3,309)
Others

>  <Form> (3,309)
hydrochloride

>  <CAS> (3,309)
657-27-2

>  <URL> (3,309)
http://www.selleckchem.com/products/l-lysine-hydrochloride.html

$$$$
S5140 Cinene.cdx
csChFnd80/03291913072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2116    2.0705    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2116    0.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    0.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    4.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    4.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    6.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,310)
3310

>  <Formula> (3,310)
C10H16

>  <MolWeight> (3,310)
136.23404

>  <Cat> (3,310)
S5140

>  <Name> (3,310)
Cinene

>  <Synonyms> (3,310)
Limonene, Dipentene, Cyclohexene, Eulimen|

>  <Target> (3,310)
Others

>  <Form> (3,310)
free base

>  <CAS> (3,310)
138-86-3

>  <URL> (3,310)
http://www.selleckchem.com/products/cinene.html

$$$$
S5103 lutein.cdx
csChFnd80/03291913072D

 42 43  0  0  0  0  0  0  0  0999 V2000
   26.6707    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8840    2.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6707    4.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4562    2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0970    2.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9846    1.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7822    1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8872    4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4563    4.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2458    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0970    4.2108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0297    2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3171    4.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8201    2.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0297    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6036    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3941    2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1776    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9682    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1776    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7516    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5422    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3257    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1163    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8997    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1163    4.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6903    2.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4737    2.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    2.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218    2.0811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4077    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041    3.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    3.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 35 40  1  0  0  0  0
 36 41  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
  8  3  1  0  0  0  0
M  END
>  <Mol_ID> (3,311)
3311

>  <Formula> (3,311)
C40H56O2

>  <MolWeight> (3,311)
568.87144

>  <Cat> (3,311)
S5103

>  <Name> (3,311)
lutein

>  <Synonyms> (3,311)
Xanthophyll, Xantofyl

>  <Target> (3,311)
Others

>  <Form> (3,311)
free base

>  <CAS> (3,311)
127-40-2

>  <URL> (3,311)
http://www.selleckchem.com/products/iutein.html

$$$$
S5119 Olivetol.cdx
csChFnd80/03291913072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0401    3.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277    4.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4748    3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4749    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    4.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    4.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802    3.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,312)
3312

>  <Formula> (3,312)
C11H16O2

>  <MolWeight> (3,312)
180.24354

>  <Cat> (3,312)
S5119

>  <Name> (3,312)
Olivetol

>  <Synonyms> (3,312)
5-Pentylresorcinol, 5-n-Amylresorcinol

>  <Target> (3,312)
CB1,CB2,CYP1A1,CYP2C19

>  <Form> (3,312)
free base

>  <CAS> (3,312)
500-66-3

>  <URL> (3,312)
http://www.selleckchem.com/products/olivetol.html

$$$$
S3761 Eucalyptol.cdx
csChFnd80/03291913072D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046    2.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    2.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    4.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9980    0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    3.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  5  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,313)
3313

>  <Formula> (3,313)
C10H18O

>  <MolWeight> (3,313)
154.24932

>  <Cat> (3,313)
S3761

>  <Name> (3,313)
Eucalyptol

>  <Synonyms> (3,313)
1,8-cineol; 1,8-cineole|cajeputol; 1,8-epoxy-p-menthane; 1,8-oxido-p-menthane; cineol; cineole

>  <Target> (3,313)
Others

>  <Form> (3,313)
free base

>  <CAS> (3,313)
470-82-6

>  <URL> (3,313)
http://www.selleckchem.com/products/eucalyptol.html

$$$$
S3756 Methyl salicylate.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4046    2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868    0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8161    2.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    0.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    4.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    4.9194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,314)
3314

>  <Formula> (3,314)
C8H8O3

>  <MolWeight> (3,314)
152.14732

>  <Cat> (3,314)
S3756

>  <Name> (3,314)
Methyl salicylate

>  <Synonyms> (3,314)
2-Carbomethoxyphenol, Betula oil, Gaultheria oil, Methyl 2-hydroxybenzoate, Natural wintergreen oil

>  <Target> (3,314)
TRPA1,TRPV1

>  <Form> (3,314)
free base

>  <CAS> (3,314)
119-36-8

>  <URL> (3,314)
http://www.selleckchem.com/products/methyl-salicylate.html

$$$$
S3763 Cinnamaldehyde.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,315)
3315

>  <Formula> (3,315)
C9H8O

>  <MolWeight> (3,315)
132.15922

>  <Cat> (3,315)
S3763

>  <Name> (3,315)
Cinnamaldehyde

>  <Synonyms> (3,315)
N/A

>  <Target> (3,315)
TRPA1

>  <Form> (3,315)
free base

>  <CAS> (3,315)
14371-10-9

>  <URL> (3,315)
http://www.selleckchem.com/products/cinnamaldehyde.html

$$$$
S5173 2'-Hydroxy-4'-methylacetophenone.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6522    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413    2.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646    2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225    2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0818    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646    4.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,316)
3316

>  <Formula> (3,316)
C9H10O2

>  <MolWeight> (3,316)
150.1745

>  <Cat> (3,316)
S5173

>  <Name> (3,316)
2'-Hydroxy-4'-methylacetophenone

>  <Synonyms> (3,316)
N/A

>  <Target> (3,316)
Others

>  <Form> (3,316)
free base

>  <CAS> (3,316)
6921-64-8

>  <URL> (3,316)
http://www.selleckchem.com/products/2-hydroxy-4-methylacetophenone.html

$$$$
S3821 Nuciferine.cdx
csChFnd80/03291913072D

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.6601    4.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8761    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735    5.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    2.0563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0841    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    2.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    4.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    6.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611    6.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722    1.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    5.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2962    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362    1.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    7.6922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    2.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0891    8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    0.6564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  1  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,317)
3317

>  <Formula> (3,317)
C19H21NO2

>  <MolWeight> (3,317)
295.37554

>  <Cat> (3,317)
S3821

>  <Name> (3,317)
Nuciferine

>  <Synonyms> (3,317)
Sanjoinine E, (-)-Nuciferine, VLT 049|

>  <Target> (3,317)
Others

>  <Form> (3,317)
free base

>  <CAS> (3,317)
475-83-2

>  <URL> (3,317)
http://www.selleckchem.com/products/nuciferine.html

$$$$
S3973 L-SelenoMethionine.cdx
csChFnd80/03291913072D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.0987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0629    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    3.4987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    1.3949    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,318)
3318

>  <Formula> (3,318)
C5H11NO2Se

>  <MolWeight> (3,318)
196.10634

>  <Cat> (3,318)
S3973

>  <Name> (3,318)
L-SelenoMethionine

>  <Synonyms> (3,318)
N/A

>  <Target> (3,318)
ROS

>  <Form> (3,318)
free base

>  <CAS> (3,318)
3211-76-5

>  <URL> (3,318)
http://www.selleckchem.com/products/l-selenomethionine.html

$$$$
ONC212.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,319)
3319

>  <Formula> (3,319)
C24H23F3N4O

>  <MolWeight> (3,319)
440.4608296

>  <Cat> (3,319)
S8673

>  <Name> (3,319)
ONC212

>  <Synonyms> (3,319)
N/A

>  <Target> (3,319)
Others

>  <Form> (3,319)
free base

>  <CAS> (3,319)
1807861-48-8

>  <URL> (3,319)
http://www.selleckchem.com/products/onc212.html

$$$$
S3770 Sodium Aescinate.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,320)
3320

>  <Formula> (3,320)
C54H83NaO23

>  <MolWeight> (3,320)
1123.21279

>  <Cat> (3,320)
S3770

>  <Name> (3,320)
Sodium Aescinate

>  <Synonyms> (3,320)
Escin sodium salt

>  <Target> (3,320)
Others

>  <Form> (3,320)
sodium salt

>  <CAS> (3,320)
20977-05-3

>  <URL> (3,320)
http://www.selleckchem.com/products/sodium-aescinate.html

$$$$
S3788 Carvacrol.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,321)
3321

>  <Formula> (3,321)
C10H14O

>  <MolWeight> (3,321)
150.21756

>  <Cat> (3,321)
S3788

>  <Name> (3,321)
Carvacrol

>  <Synonyms> (3,321)
cymophenol

>  <Target> (3,321)
Others

>  <Form> (3,321)
free base

>  <CAS> (3,321)
499-75-2

>  <URL> (3,321)
http://www.selleckchem.com/products/carvacrol.html

$$$$
S3779 cis-Anethol.cdx
csChFnd80/03291913072D

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    4.8497    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    2.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4898    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,322)
3322

>  <Formula> (3,322)
C10H12O

>  <MolWeight> (3,322)
148.20168

>  <Cat> (3,322)
S3779

>  <Name> (3,322)
cis-Anethole

>  <Synonyms> (3,322)
(Z)-Anethole, Cis-p-Propenylanisole, Cis-p-Anethole

>  <Target> (3,322)
Others

>  <Form> (3,322)
free base

>  <CAS> (3,322)
104-46-1

>  <URL> (3,322)
http://www.selleckchem.com/products/cis-anethole.html

$$$$
S3752 isoleucine.cdx
csChFnd80/03291913072D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6380    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8484    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,323)
3323

>  <Formula> (3,323)
C6H13NO2

>  <MolWeight> (3,323)
131.17292

>  <Cat> (3,323)
S3752

>  <Name> (3,323)
isoleucine

>  <Synonyms> (3,323)
Ile

>  <Target> (3,323)
Others

>  <Form> (3,323)
free base

>  <CAS> (3,323)
73-32-5

>  <URL> (3,323)
http://www.selleckchem.com/products/isoleucine.html

$$$$
S3753 L-Leucine.cdx
csChFnd80/03291913072D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6380    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,324)
3324

>  <Formula> (3,324)
C6H13NO2

>  <MolWeight> (3,324)
131.17292

>  <Cat> (3,324)
S3753

>  <Name> (3,324)
L-Leucine

>  <Synonyms> (3,324)
(S)-Leucine, Leu

>  <Target> (3,324)
Others

>  <Form> (3,324)
free base

>  <CAS> (3,324)
61-90-5

>  <URL> (3,324)
http://www.selleckchem.com/products/l-leucine.html

$$$$
S3853 Perillyl alcohol.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4227    2.0938    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4299    3.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    4.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0718    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842    3.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,325)
3325

>  <Formula> (3,325)
C10H16O

>  <MolWeight> (3,325)
152.23344

>  <Cat> (3,325)
S3853

>  <Name> (3,325)
Perillyl alcohol

>  <Synonyms> (3,325)
Perilla alcohol, Isocarveol

>  <Target> (3,325)
Others

>  <Form> (3,325)
free base

>  <CAS> (3,325)
536-59-4

>  <URL> (3,325)
http://www.selleckchem.com/products/perillyl-alcohol.html

$$$$
S3860 Allicin.cdx
csChFnd80/03291913072D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.7322    0.8980    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.8638    0.1715    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    0.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3278    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5877    0.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (3,326)
3326

>  <Formula> (3,326)
C6H10OS2

>  <MolWeight> (3,326)
162.273

>  <Cat> (3,326)
S3860

>  <Name> (3,326)
Allicin

>  <Synonyms> (3,326)
diallyl thiosulfinate

>  <Target> (3,326)
Others

>  <Form> (3,326)
free base

>  <CAS> (3,326)
539-86-6

>  <URL> (3,326)
http://www.selleckchem.com/products/allicin.html

$$$$
S3871 Muscone.cdx
csChFnd80/03291913072D

 17 17  0  0  0  0  0  0  0  0999 V2000
    5.2250    2.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389    3.1270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4454    2.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    2.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517    4.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    2.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4454    4.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    3.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    0.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    3.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552    0.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    0.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,327)
3327

>  <Formula> (3,327)
C16H30O

>  <MolWeight> (3,327)
238.4088

>  <Cat> (3,327)
S3871

>  <Name> (3,327)
Muscone

>  <Synonyms> (3,327)
3-Methylcyclopentadecanone, Methylexaltone

>  <Target> (3,327)
Immunology & Inflammation

>  <Form> (3,327)
free base

>  <CAS> (3,327)
541-91-3

>  <URL> (3,327)
http://www.selleckchem.com/products/muscone.html

$$$$
S3762 methylnonylketone.cdx
csChFnd80/03291913072D

 12 11  0  0  0  0  0  0  0  0999 V2000
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,328)
3328

>  <Formula> (3,328)
C11H22O

>  <MolWeight> (3,328)
170.29178

>  <Cat> (3,328)
S3762

>  <Name> (3,328)
Methylnonylketone

>  <Synonyms> (3,328)
2-Undecanone, IBI-246

>  <Target> (3,328)
Others

>  <Form> (3,328)
free base

>  <CAS> (3,328)
112-12-9

>  <URL> (3,328)
http://www.selleckchem.com/products/methylnonylketone.html

$$$$
S5105 Proanthocyanidins.cdx
csChFnd80/03291913072D

 43 48  0  0  0  0  0  0  0  0999 V2000
    6.0914    6.7401    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4396    7.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    5.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    6.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0914    8.1290    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4455    6.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8327    8.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006    4.3250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6406    6.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    8.8388    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3120    8.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7680    6.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1553    8.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775    3.0381    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4117    4.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    8.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    6.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   10.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1561    7.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7177    5.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7664    2.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043    1.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    8.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    6.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5041    8.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3126    1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5682    4.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1258    2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    3.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    8.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   10.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7017    1.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9927    3.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529    2.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    4.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5391    2.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2479    0.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993    1.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9534    2.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 19  2  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  2  0  0  0  0
 19 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 29  2  0  0  0  0
 24 31  2  0  0  0  0
 24 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 31  1  0  0  0  0
 27 34  2  0  0  0  0
 28 35  1  0  0  0  0
 29 36  1  0  0  0  0
 30 37  2  0  0  0  0
 30 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 39  2  0  0  0  0
 36 41  2  0  0  0  0
 37 41  1  0  0  0  0
 39 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (3,329)
3329

>  <Formula> (3,329)
C30H26O13

>  <MolWeight> (3,329)
594.51964

>  <Cat> (3,329)
S5105

>  <Name> (3,329)
Proanthocyanidins

>  <Synonyms> (3,329)
condensed tannins

>  <Target> (3,329)
others

>  <Form> (3,329)
free base

>  <CAS> (3,329)
20347-71-1

>  <URL> (3,329)
http://www.selleckchem.com/products/proanthocyanidins.html

$$$$
S3893 Bornyl acetate.cdx
csChFnd80/03291913072D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4135    2.8407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0127    1.9180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6825    4.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    1.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3335    2.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    2.1206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6052    5.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    5.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3200    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6676    1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9590    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992    0.6804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (3,330)
3330

>  <Formula> (3,330)
C12H20O2

>  <MolWeight> (3,330)
196.286

>  <Cat> (3,330)
S3893

>  <Name> (3,330)
Bornyl acetate

>  <Synonyms> (3,330)
 Isobornyl acetate, Bornyl acetic ether, 2-Camphanol acetate

>  <Target> (3,330)
Immunology & Inflammation

>  <Form> (3,330)
free base

>  <CAS> (3,330)
76-49-3

>  <URL> (3,330)
http://www.selleckchem.com/products/bornyl-acetate.html

$$$$
S3963 DL-Glutamine.cdx
csChFnd80/03291913072D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0618    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6372    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (3,331)
3331

>  <Formula> (3,331)
C5H10N2O3

>  <MolWeight> (3,331)
146.1445

>  <Cat> (3,331)
S3963

>  <Name> (3,331)
DL-Glutamine

>  <Synonyms> (3,331)
Glutamin, 2-amino-4-carbamoylbutanoic acid

>  <Target> (3,331)
Others

>  <Form> (3,331)
free base

>  <CAS> (3,331)
1825942

>  <URL> (3,331)
http://www.selleckchem.com/products/dl-glutamine.html

$$$$
S3891 Vincamine.cdx
csChFnd80/03291913072D

 27 31  0  0  0  0  0  0  0  0999 V2000
    5.0498    4.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    3.0634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4215    3.8093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6096    5.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    1.7320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7213    3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690    2.5287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3382    4.8681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    5.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5119    6.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521    1.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    0.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    3.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2370    2.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3201    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    6.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7062    4.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301    6.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286    0.2148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1683    3.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6991    0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    5.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0249    5.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 27  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  6  0  0  0
  5 13  1  1  0  0  0
  6 14  2  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  6  0  0  0
  7 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 22 25  2  0  0  0  0
M  END
>  <Mol_ID> (3,332)
3332

>  <Formula> (3,332)
C21H26N2O3

>  <MolWeight> (3,332)
354.44274

>  <Cat> (3,332)
S3891

>  <Name> (3,332)
Vincamine

>  <Synonyms> (3,332)
Angiopac, Devincan, Equipur, Minorin, Novicet, Oxybral, Perval, Sostenil, Tripervan

>  <Target> (3,332)
Others

>  <Form> (3,332)
free base

>  <CAS> (3,332)
1617-90-9

>  <URL> (3,332)
http://www.selleckchem.com/products/vincamine.html

$$$$
HMPL-504(AZD6094, Volitinib).cdx
csChFnd80/03291913072D

 26 30  0  0  0  0  0  0  0  0999 V2000
    3.4240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0032    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6114    3.8595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6249    4.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9761    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9129    3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2823    3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7149    4.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7781    5.7721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4087    5.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9939    5.3011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8475    6.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4781    6.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 10 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 10  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,333)
3333

>  <Formula> (3,333)
C17H15N9

>  <MolWeight> (3,333)
345.3613

>  <Cat> (3,333)
S7674

>  <Name> (3,333)
Savolitinib(AZD6094, HMPL-504)

>  <Synonyms> (3,333)
Volitinib

>  <Target> (3,333)
MET

>  <Form> (3,333)
free base

>  <CAS> (3,333)
1313725-88-0

>  <URL> (3,333)
http://www.selleckchem.com/products/hmpl-504-azd6094-volitinib.html

$$$$
S3801 Sodium Houttuyfonate.cdx
csChFnd80/03291913072D

 21 19  0  0  0  0  0  0  0  0999 V2000
   14.5492    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8865    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4865    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.9124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4871    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6496    1.9007    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,334)
3334

>  <Formula> (3,334)
C14H27NaO5S

>  <MolWeight> (3,334)
330.41595

>  <Cat> (3,334)
S3801

>  <Name> (3,334)
Sodium Houttuyfonate

>  <Synonyms> (3,334)
N/A

>  <Target> (3,334)
Antifection

>  <Form> (3,334)
sodium salt

>  <CAS> (3,334)
1847-58-1

>  <URL> (3,334)
http://www.selleckchem.com/products/sodium-houttuyfonate.html

$$$$
S3813 Bakuchiol.cdx
csChFnd80/03291913072D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4795    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9042    2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    2.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  1  0  0  0
  1 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (3,335)
3335

>  <Formula> (3,335)
C18H24O

>  <MolWeight> (3,335)
256.38256

>  <Cat> (3,335)
S3813

>  <Name> (3,335)
Bakuchiol

>  <Synonyms> (3,335)
(S)-(+)-Bakuchiol

>  <Target> (3,335)
Immunology & Inflammation related

>  <Form> (3,335)
free base

>  <CAS> (3,335)
10309-37-2

>  <URL> (3,335)
http://www.selleckchem.com/products/bakuchiol.html

$$$$
Tat-beclin 1 (Tat-BECN1).cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,336)
3336

>  <Formula> (3,336)
C164H251N57O45

>  <MolWeight> (3,336)
3741.10264

>  <Cat> (3,336)
S8595

>  <Name> (3,336)
Tat-beclin 1 (Tat-BECN1)

>  <Synonyms> (3,336)
N/A

>  <Target> (3,336)
Beclin 1

>  <Form> (3,336)
free base

>  <CAS> (3,336)
No

>  <URL> (3,336)
http://www.selleckchem.com/products/tat-beclin-1-tat-becn1.html

$$$$
WT161.cdx
csChFnd80/03291913072D

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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (3,341)
3341

>  <Formula> (3,341)
C6H13N3O3

>  <MolWeight> (3,341)
175.18572

>  <Cat> (3,341)
S3798

>  <Name> (3,341)
L-Citrulline

>  <Synonyms> (3,341)
N/A

>  <Target> (3,341)
Others

>  <Form> (3,341)
free base

>  <CAS> (3,341)
372-75-8

>  <URL> (3,341)
http://www.selleckchem.com/products/l-citrulline.html

$$$$
H3B-6527.cdx
csChFnd80/03291913072D

 43 46  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  7  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 37 38  1  0  0  0  0
 33 39  1  0  0  0  0
 36 40  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
M  END
>  <Mol_ID> (3,342)
3342

>  <Formula> (3,342)
C29H34Cl2N8O4

>  <MolWeight> (3,342)
629.53746

>  <Cat> (3,342)
S8675

>  <Name> (3,342)
H3B-6527

>  <Synonyms> (3,342)
N/A

>  <Target> (3,342)
FGFR4

>  <Form> (3,342)
free base

>  <CAS> (3,342)
1702259-66-2

>  <URL> (3,342)
http://www.selleckchem.com/products/h3b-6527.html

$$$$
S3806 Angelic anhydride.cdx
csChFnd80/03291913072D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4284    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    1.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    3.4596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    1.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    3.4596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657    3.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,343)
3343

>  <Formula> (3,343)
C10H14O3

>  <MolWeight> (3,343)
182.21636

>  <Cat> (3,343)
S3806

>  <Name> (3,343)
Angelic anhydride

>  <Synonyms> (3,343)
2-Methylisocrotonic Anhydride, (Z)-2-Methylbut-2-enoic anhydride

>  <Target> (3,343)
Others

>  <Form> (3,343)
free base

>  <CAS> (3,343)
94487-74-8

>  <URL> (3,343)
http://www.selleckchem.com/products/angelic-anhydride.html

$$$$
S3681.cdx
csChFnd80/03291913072D

 34 35  0  0  0  0  0  0  0  0999 V2000
    6.1163    2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1163    3.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3307    1.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3307    4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5354    2.1301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6876    2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6876    3.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    5.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5354    3.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    2.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5354    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9258    2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1595    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3835    2.1301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5979    2.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3835    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7836    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0076    2.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2028    2.1107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4460    2.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1929    0.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6314    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8651    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0698    2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0698    0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3036    2.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7 14  1  6  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 10  2  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (3,344)
3344

>  <Formula> (3,344)
C31H52O3

>  <MolWeight> (3,344)
472.74278

>  <Cat> (3,344)
S3681

>  <Name> (3,344)
Vitamin E Acetate

>  <Synonyms> (3,344)
Tocopherol acetate

>  <Target> (3,344)
Others

>  <Form> (3,344)
free base

>  <CAS> (3,344)
58-95-7

>  <URL> (3,344)
http://www.selleckchem.com/products/vitamin-e-acetate.html

$$$$
S4810 Glycylglycine.cdx
csChFnd80/03291913072D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (3,345)
3345

>  <Formula> (3,345)
C4H8N2O3

>  <MolWeight> (3,345)
132.11792

>  <Cat> (3,345)
S4810

>  <Name> (3,345)
Glycylglycine

>  <Synonyms> (3,345)
Diglycine, Diglycocoll, Glycine dipeptide, N-Glycylglycine

>  <Target> (3,345)
Others

>  <Form> (3,345)
free base

>  <CAS> (3,345)
556-50-3

>  <URL> (3,345)
http://www.selleckchem.com/products/glycylglycine.html

$$$$
S4811 VitaMin U.cdx
csChFnd80/03291913072D

 11  9  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    0.3690    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,346)
3346

>  <Formula> (3,346)
C6H14ClNO2S

>  <MolWeight> (3,346)
199.69886

>  <Cat> (3,346)
S4811

>  <Name> (3,346)
VitaMin U

>  <Synonyms> (3,346)
Methylmethioninesulfonium Chloride, Cabagin-U, Smethylmethionine

>  <Target> (3,346)
Others

>  <Form> (3,346)
chloride

>  <CAS> (3,346)
582174

>  <URL> (3,346)
http://www.selleckchem.com/products/vitamin-u.html

$$$$
S5107 Flavin mononucleotide.cdx
csChFnd80/03291913072D

 32 33  0  0  0  0  0  0  0  0999 V2000
    9.2604    5.5987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0598    6.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4846    6.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2604    4.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0716    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8415    5.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4964    7.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6911    5.5782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    3.5013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2899    8.3986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8651    8.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6321    6.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7206    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9064    6.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    2.0987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8422    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6498    7.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197    5.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9212    7.6679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1189    5.5629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411    1.3994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2660    1.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    8.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6281    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4159    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034    2.0999    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.9033    3.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    0.8874    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9115    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  1  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 14 19  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  6  0  0  0
 17 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (3,347)
3347

>  <Formula> (3,347)
C17H20N4NaO9P

>  <MolWeight> (3,347)
478.325631

>  <Cat> (3,347)
S5107

>  <Name> (3,347)
Flavin mononucleotide

>  <Synonyms> (3,347)
riboflavin-5'-phosphate, FMN

>  <Target> (3,347)
Others

>  <Form> (3,347)
sodium salt

>  <CAS> (3,347)
130-40-5

>  <URL> (3,347)
http://www.selleckchem.com/products/flavin-mononucleotide.html

$$$$
S5108 Tylosin.cdx
csChFnd80/03291913072D

 64 67  0  0  0  0  0  0  0  0999 V2000
   16.1347    8.0947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3658    6.4042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5464    7.8037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4237    8.6384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6372   11.1621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4319   11.8722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6372    9.7559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9551    6.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3003    9.7201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5271    9.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8301    2.2466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4319    9.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   11.1621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3108    4.1633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0952    9.0456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6847    7.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9330   13.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    7.6683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5010   11.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1166   11.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7062   11.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424    9.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8551    8.3557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1381   13.2066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0691    9.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6847    9.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330   15.3516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6014   10.0446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567   11.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7753   13.8738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319   13.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3082    0.9365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3218    6.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5629   13.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5305    2.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9042    9.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5271   11.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8935    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3597    1.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    6.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886   11.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0301    9.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9930    7.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3576   13.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691   11.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053   13.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0404    5.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  1  8  1  1  0  0  0
 10  1  1  0  0  0  0
  2 19  1  0  0  0  0
  2 25  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 37  1  1  0  0  0
  4 42  1  6  0  0  0
  5  7  1  0  0  0  0
  6  5  1  0  0  0  0
  5 43  1  1  0  0  0
  6 45  1  1  0  0  0
  6 13  1  0  0  0  0
  7 36  1  6  0  0  0
 12  7  1  0  0  0  0
 19  8  1  0  0  0  0
  9 10  1  6  0  0  0
 15  9  1  0  0  0  0
 29  9  1  0  0  0  0
 11 17  1  0  0  0  0
 11 46  1  6  0  0  0
 11 51  1  1  0  0  0
 11 21  1  0  0  0  0
 23 12  1  0  0  0  0
 13 23  1  0  0  0  0
 13 47  1  1  0  0  0
 14 25  1  6  0  0  0
 17 14  1  0  0  0  0
 18 14  1  0  0  0  0
 24 15  1  0  0  0  0
 15 52  1  6  0  0  0
 16 22  1  0  0  0  0
 20 16  1  0  0  0  0
 40 16  2  0  0  0  0
 27 18  1  0  0  0  0
 19 54  1  1  0  0  0
 32 20  1  0  0  0  0
 21 27  1  0  0  0  0
 21 48  1  6  0  0  0
 22 24  1  0  0  0  0
 23 55  1  6  0  0  0
 24 49  1  6  0  0  0
 26 32  1  0  0  0  0
 26 39  1  1  0  0  0
 26 28  1  0  0  0  0
 27 56  1  1  0  0  0
 28 33  2  0  0  0  0
 34 29  1  0  0  0  0
 29 53  1  6  0  0  0
 30 31  1  0  0  0  0
 35 30  2  0  0  0  0
 31 38  1  0  0  0  0
 41 31  2  0  0  0  0
 32 57  1  6  0  0  0
 33 35  1  0  0  0  0
 58 33  1  0  0  0  0
 38 34  1  0  0  0  0
 36 39  1  0  0  0  0
 59 37  1  0  0  0  0
 60 37  1  0  0  0  0
 38 61  1  6  0  0  0
 62 43  1  0  0  0  0
 44 50  2  0  0  0  0
 63 45  1  0  0  0  0
 50 53  1  0  0  0  0
 64 57  1  0  0  0  0
M  END
>  <Mol_ID> (3,348)
3348

>  <Formula> (3,348)
C46H77NO17

>  <MolWeight> (3,348)
916.10008

>  <Cat> (3,348)
S5108

>  <Name> (3,348)
Tylosin

>  <Synonyms> (3,348)
Fradizine, Tylocine, Tylosine, Tylosin A

>  <Target> (3,348)
Antifection

>  <Form> (3,348)
free base

>  <CAS> (3,348)
1401-69-0

>  <URL> (3,348)
http://www.selleckchem.com/products/tylosin.html

$$$$
S3861 Sodium Demethylcantharidate.cdx
csChFnd80/03291913072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.5124    2.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,349)
3349

>  <Formula> (3,349)
C8H9NaO5

>  <MolWeight> (3,349)
208.14383

>  <Cat> (3,349)
S3861

>  <Name> (3,349)
Sodium Demethylcantharidate

>  <Synonyms> (3,349)
Sodium norcantharidin

>  <Target> (3,349)
Others

>  <Form> (3,349)
sodium salt

>  <CAS> (3,349)
13114-29-9

>  <URL> (3,349)
http://www.selleckchem.com/products/sodium-demethylcantharidate.html

$$$$
S3852 L-Theanine.cdx
csChFnd80/03291913072D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,350)
3350

>  <Formula> (3,350)
C7H14N2O3

>  <MolWeight> (3,350)
174.19766

>  <Cat> (3,350)
S3852

>  <Name> (3,350)
L-Theanine

>  <Synonyms> (3,350)
N/A

>  <Target> (3,350)
Others

>  <Form> (3,350)
free base

>  <CAS> (3,350)
3081-61-6

>  <URL> (3,350)
http://www.selleckchem.com/products/l-theanine.html

$$$$
S5143 Citropten.cdx
csChFnd80/03291913072D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
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  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (3,351)
3351

>  <Formula> (3,351)
C11H10O4

>  <MolWeight> (3,351)
206.1947

>  <Cat> (3,351)
S5143

>  <Name> (3,351)
Citropten

>  <Synonyms> (3,351)
 5,7-Dimethoxycoumarin, Citroptene, Limettin, Limetin

>  <Target> (3,351)
Others

>  <Form> (3,351)
free base

>  <CAS> (3,351)
487-06-9

>  <URL> (3,351)
http://www.selleckchem.com/products/citropten.html

$$$$
S5144 Neferine.cdx
csChFnd80/03291913072D

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 32 33  1  0  0  0  0
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 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 36 41  2  0  0  0  0
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 39 42  2  0  0  0  0
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 44 46  1  0  0  0  0
M  END
>  <Mol_ID> (3,352)
3352

>  <Formula> (3,352)
C38H44N2O6

>  <MolWeight> (3,352)
624.76576

>  <Cat> (3,352)
S5144

>  <Name> (3,352)
Neferine

>  <Synonyms> (3,352)
(R)-1,2-Dimethoxyaporphine

>  <Target> (3,352)
Others

>  <Form> (3,352)
free base

>  <CAS> (3,352)
2292-16-2

>  <URL> (3,352)
http://www.selleckchem.com/products/neferine.html

$$$$
S5142 D-(+)-Melezitose.cdx
csChFnd80/03291913072D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.0660    7.0450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1708    6.2518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8427    6.3628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4673    8.3541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    4.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3177    7.1059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6403    7.0811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8293    8.3633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4719    3.6400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
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M  END
>  <Mol_ID> (3,353)
3353

>  <Formula> (3,353)
C18H32O16

>  <MolWeight> (3,353)
504.43708

>  <Cat> (3,353)
S5142

>  <Name> (3,353)
D-(+)-Melezitose

>  <Synonyms> (3,353)
D-Melezitose, (+)-Melezitose, D-melicitose, (+)-melicitose, melicitose

>  <Target> (3,353)
Others

>  <Form> (3,353)
free base

>  <CAS> (3,353)
597-12-6

>  <URL> (3,353)
http://www.selleckchem.com/products/d-melezitose.html

$$$$
S5145 Protoporphyrin IX.cdx
csChFnd80/03291913072D

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  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 22 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 23 39  1  0  0  0  0
 16 40  1  0  0  0  0
 40 41  2  0  0  0  0
 17 42  1  0  0  0  0
M  END
>  <Mol_ID> (3,354)
3354

>  <Formula> (3,354)
C34H34N4O4

>  <MolWeight> (3,354)
562.65816

>  <Cat> (3,354)
S5145

>  <Name> (3,354)
Protoporphyrin IX

>  <Synonyms> (3,354)
PPIX

>  <Target> (3,354)
Others

>  <Form> (3,354)
free base

>  <CAS> (3,354)
553-12-8

>  <URL> (3,354)
http://www.selleckchem.com/products/protoporphyrin-ix.html

$$$$
S5141 Pyrithioxin.cdx
csChFnd80/03291913072D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6448    4.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    5.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349    3.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    3.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199    4.1653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696    4.1826    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    5.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    7.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646    5.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2846    3.4870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4945    4.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7094    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7144    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9194    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9294    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5045    1.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1343    3.5043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1393    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9344    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2896    2.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3542    1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,355)
3355

>  <Formula> (3,355)
C16H20N2O4S2

>  <MolWeight> (3,355)
368.471

>  <Cat> (3,355)
S5141

>  <Name> (3,355)
Pyrithioxin

>  <Synonyms> (3,355)
Bonifen, Encefabol, Pyritinol, Vitamin B6 disulfide

>  <Target> (3,355)
Others

>  <Form> (3,355)
free base

>  <CAS> (3,355)
1098-97-1

>  <URL> (3,355)
http://www.selleckchem.com/products/pyrithioxin.html

$$$$
S5157 Thymol.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,356)
3356

>  <Formula> (3,356)
C10H14O

>  <MolWeight> (3,356)
150.21756

>  <Cat> (3,356)
S5157

>  <Name> (3,356)
Thymol

>  <Synonyms> (3,356)
2-isopropyl-5-methylphenol, IPMP

>  <Target> (3,356)
Others

>  <Form> (3,356)
free base

>  <CAS> (3,356)
89-83-8

>  <URL> (3,356)
http://www.selleckchem.com/products/thymol.html

$$$$
S5169 2,6-Dihydroxyanthraquinone.cdx
csChFnd80/03291913072D

 18 20  0  0  0  0  0  0  0  0999 V2000
    7.2709    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4843    3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4861    2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    3.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594    3.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6958    4.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  5 16  1  0  0  0  0
  1 16  2  0  0  0  0
 10 17  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,357)
3357

>  <Formula> (3,357)
C14H8O4

>  <MolWeight> (3,357)
240.21092

>  <Cat> (3,357)
S5169

>  <Name> (3,357)
2,6-Dihydroxyanthraquinone

>  <Synonyms> (3,357)
Anthraflavic acid, Anthraflavin

>  <Target> (3,357)
Others

>  <Form> (3,357)
free base

>  <CAS> (3,357)
84-60-6

>  <URL> (3,357)
http://www.selleckchem.com/products/2-6-dihydroxyanthraquinone.html

$$$$
S5161 1-Octacosanol.cdx
csChFnd80/03291913072D

 29 28  0  0  0  0  0  0  0  0999 V2000
   17.3330    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5651    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1427    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8391    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8963    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0712    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6505    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3035    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4184    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1863    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7814    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9405    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0136    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7083    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2734    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4485    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5192    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2022    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7515    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9835    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2156    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7078    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,358)
3358

>  <Formula> (3,358)
C28H58O

>  <MolWeight> (3,358)
410.75952

>  <Cat> (3,358)
S5161

>  <Name> (3,358)
1-Octacosanol

>  <Synonyms> (3,358)
n-Octacosanol, Octacosyl alcohol, Octanosol, Montanyl alcohol, Cluytyl alcohol

>  <Target> (3,358)
Others

>  <Form> (3,358)
free base

>  <CAS> (3,358)
557-61-9

>  <URL> (3,358)
http://www.selleckchem.com/products/1-octacosanol.html

$$$$
Takinib.cdx
csChFnd80/03291913072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    3.7034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    5.9686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    4.8360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    6.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    6.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    4.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    4.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    6.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    7.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    7.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    3.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    2.4111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    7.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2792    3.6235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11 23  2  0  0  0  0
 18 24  2  0  0  0  0
M  END
>  <Mol_ID> (3,359)
3359

>  <Formula> (3,359)
C18H18N4O2

>  <MolWeight> (3,359)
322.36112

>  <Cat> (3,359)
S8663

>  <Name> (3,359)
Takinib

>  <Synonyms> (3,359)
EDHS-206

>  <Target> (3,359)
TAK1,IRAK4,IRAK1

>  <Form> (3,359)
free base

>  <CAS> (3,359)
1111556-37-6

>  <URL> (3,359)
http://www.selleckchem.com/products/takinib.html

$$$$
CA3.cdx
csChFnd80/03291913072D

 33 37  0  0  0  0  0  0  0  0999 V2000
    5.8585    5.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4262    3.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3633    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7326    2.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1649    4.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    5.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8654    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9978    2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,360)
3360

>  <Formula> (3,360)
C23H27N3O5S2

>  <MolWeight> (3,360)
489.60758

>  <Cat> (3,360)
S8661

>  <Name> (3,360)
CA3

>  <Synonyms> (3,360)
N/A

>  <Target> (3,360)
YAP/TEAD interaction

>  <Form> (3,360)
free base

>  <CAS> (3,360)
300802-28-2

>  <URL> (3,360)
http://www.selleckchem.com/products/ca3.html

$$$$
PTC-028.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,361)
3361

>  <Formula> (3,361)
C19H12F5N5

>  <MolWeight> (3,361)
405.324096

>  <Cat> (3,361)
S8662

>  <Name> (3,361)
PTC-028

>  <Synonyms> (3,361)
N/A

>  <Target> (3,361)
BMI-1

>  <Form> (3,361)
free base

>  <CAS> (3,361)
1782970-28-8

>  <URL> (3,361)
http://www.selleckchem.com/products/ptc-028.html

$$$$

csChFnd80/03291913072D

  1  0  0  0  0  0  0  0  0  0999 V2000
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A    1
No structure
M  END
>  <Mol_ID> (3,362)
3362

>  <Formula> (3,362)
R

>  <Cat> (3,362)
S5132

>  <Name> (3,362)
Casanthranol

>  <Synonyms> (3,362)
N/A

>  <Target> (3,362)
Others

>  <CAS> (3,362)
8024-48-4

>  <URL> (3,362)
http://www.selleckchem.com/products/casanthranol.html

$$$$
S5131 Homotaurine.cdx
csChFnd80/03291913072D

  8  7  0  0  0  0  0  0  0  0999 V2000
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  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (3,363)
3363

>  <Formula> (3,363)
C3H9NO3S

>  <MolWeight> (3,363)
139.17346

>  <Cat> (3,363)
S5131

>  <Name> (3,363)
Homotaurine

>  <Synonyms> (3,363)
Tramiprosate, Alzhemed, 3-Amino-1-propanesulfonic acid

>  <Target> (3,363)
GABA receptor

>  <Form> (3,363)
free base

>  <CAS> (3,363)
3687-18-1

>  <URL> (3,363)
http://www.selleckchem.com/products/homotaurine.html

$$$$
S5130 Taurocholic acid sodium salt hydrate.cdx
csChFnd80/03291913072D

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A   40
?xH2O?
M  END
>  <Mol_ID> (3,364)
3364

>  <Formula> (3,364)
C26H44NNaO7RS

>  <MolWeight> (3,364)
537.68483

>  <Cat> (3,364)
S5130

>  <Name> (3,364)
Taurocholic acid sodium salt hydrate

>  <Synonyms> (3,364)
Sodium taurocholate hydrate

>  <Target> (3,364)
Others

>  <Form> (3,364)
sodium salt, hydrate

>  <CAS> (3,364)
345909-26-4

>  <URL> (3,364)
http://www.selleckchem.com/products/taurocholic-acid-sodium-salt-hydrate.html

$$$$
S5128 Orsellinic acid ethyl ester.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,365)
3365

>  <Formula> (3,365)
C10H12O4

>  <MolWeight> (3,365)
196.19988

>  <Cat> (3,365)
S5128

>  <Name> (3,365)
Orsellinic acid ethyl ester

>  <Synonyms> (3,365)
Ethyl Orsellinate

>  <Target> (3,365)
Others

>  <Form> (3,365)
free base

>  <CAS> (3,365)
2524-37-0

>  <URL> (3,365)
http://www.selleckchem.com/products/orsellinic-acid-ethyl-ester.html

$$$$
IDO inhibitor 1.cdx
csChFnd80/03291913072D

 37 40  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    3.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.0456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.0456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    3.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  8  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 20 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (3,366)
3366

>  <Formula> (3,366)
C29H35N7O

>  <MolWeight> (3,366)
497.6345

>  <Cat> (3,366)
S8557

>  <Name> (3,366)
IDO inhibitor 1

>  <Synonyms> (3,366)
N/A

>  <Target> (3,366)
IDO

>  <Form> (3,366)
free base

>  <CAS> (3,366)
1668565-74-9

>  <URL> (3,366)
http://www.selleckchem.com/products/mucic-acid.html

$$$$
S4791 S-allyl-L-cysteine.cdx
csChFnd80/03291913072D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (3,367)
3367

>  <Formula> (3,367)
C6H11NO2S

>  <MolWeight> (3,367)
161.22204

>  <Cat> (3,367)
S4791

>  <Name> (3,367)
S-allyl-L-cysteine

>  <Synonyms> (3,367)
S-Allylcysteine

>  <Target> (3,367)
Others

>  <Form> (3,367)
free base

>  <CAS> (3,367)
21593-77-1

>  <URL> (3,367)
http://www.selleckchem.com/products/s-allyl-l-cysteine.html

$$$$
S4792 N-Acetylneuraminic acid.cdx
csChFnd80/03291913072D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.8715    4.5138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6364    3.8166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0765    3.7763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715    5.9137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6340    2.3834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4240    4.5166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746    2.3863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0767    6.6095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6518    6.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    1.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    3.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5481    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4540    2.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    5.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0767    8.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    2.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9258    0.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    6.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    5.2138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  1  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  1  0  0  0  0
  1 22  1  1  0  0  0
M  END
>  <Mol_ID> (3,368)
3368

>  <Formula> (3,368)
C11H19NO9

>  <MolWeight> (3,368)
309.26986

>  <Cat> (3,368)
S4792

>  <Name> (3,368)
N-Acetylneuraminic acid

>  <Synonyms> (3,368)
Neu5Ac, NeuAc, Acido aceneuramico, Acide aceneuramique, Acidium aceneuramicum, Sialic acid

>  <Target> (3,368)
Others

>  <Form> (3,368)
free base

>  <CAS> (3,368)
131-48-6

>  <URL> (3,368)
http://www.selleckchem.com/products/n-acetylneuraminic-acid.html

$$$$
S5124 DL-Citrulline.cdx
csChFnd80/03291913072D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (3,369)
3369

>  <Formula> (3,369)
C6H13N3O3

>  <MolWeight> (3,369)
175.18572

>  <Cat> (3,369)
S5124

>  <Name> (3,369)
DL-Citrulline

>  <Synonyms> (3,369)
Citrulline

>  <Target> (3,369)
Others

>  <Form> (3,369)
free base

>  <CAS> (3,369)
627-77-0

>  <URL> (3,369)
http://www.selleckchem.com/products/dl-citrulline.html

$$$$
S5133 Sodium erythorbate.cdx
csChFnd80/03291913072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.7641    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    3.7431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4641    4.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    4.4431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8092    3.0431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    5.8431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2340    4.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 13  1  6  0  0  0
 12 14  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,370)
3370

>  <Formula> (3,370)
C6H7NaO6

>  <MolWeight> (3,370)
198.10595

>  <Cat> (3,370)
S5133

>  <Name> (3,370)
Sodium erythorbate

>  <Synonyms> (3,370)
D-Isoascorbate, Erythorbic acid sodium salt, Araboascorbic acid monosodium salt, Erbit N, Eribate N

>  <Target> (3,370)
Others

>  <Form> (3,370)
sodium salt

>  <CAS> (3,370)
6381-77-7

>  <URL> (3,370)
http://www.selleckchem.com/products/sodium-erythorbate.html

$$$$
S5136 Calcium folinate.cdx
csChFnd80/03291913072D

 36 37  0  0  0  0  0  0  0  0999 V2000
   17.6717    1.7626    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.6577    7.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747    6.3010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    8.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    6.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8747    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    9.0920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    9.1117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    7.0072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    4.9321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    8.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2948    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0971    4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    8.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5095    7.0031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    6.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9559    7.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    4.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579    6.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9500    4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579    4.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3690    4.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5810    4.9248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3690    2.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7944    4.2242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9583    4.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7569    2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1937    4.2115    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9583    6.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5603    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5538    0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7585    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3408    0.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    4.2113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 25  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 35  2  0  0  0  0
 33 34  1  0  0  0  0
  7 36  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,371)
3371

>  <Formula> (3,371)
C20H21CaN7O7

>  <MolWeight> (3,371)
511.50144

>  <Cat> (3,371)
S5136

>  <Name> (3,371)
Calcium folinate

>  <Synonyms> (3,371)
Leucovorin calcium, Folinic acid calcium salt, Wellcovorin

>  <Target> (3,371)
Others

>  <Form> (3,371)
calcium salt

>  <CAS> (3,371)
1492-18-8

>  <URL> (3,371)
http://www.selleckchem.com/products/calcium-folinate.html

$$$$
S4786 S-Methyl-L-cysteine.cdx
csChFnd80/03291913072D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (3,372)
3372

>  <Formula> (3,372)
C4H9NO2S

>  <MolWeight> (3,372)
135.18476

>  <Cat> (3,372)
S4786

>  <Name> (3,372)
S-Methyl-L-cysteine

>  <Synonyms> (3,372)
 S-Methylcysteine

>  <Target> (3,372)
Others

>  <Form> (3,372)
free base

>  <CAS> (3,372)
1187-84-4

>  <URL> (3,372)
http://www.selleckchem.com/products/s-methyl-l-cysteine.html

$$$$
S4788 L-¦Á-Phosphatidylcholine.cdx
csChFnd80/03291913072D

 23 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    6.4426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    7.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.1426    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    7.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    5.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    8.3551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.8426    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4426    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870    5.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2870    4.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6870    4.7178    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.6870    3.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0870    4.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6870    6.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0426    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739    0.0000    0.0000 L   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  7 21  2  0  0  0  0
  7 22  1  0  0  0  0
A   13
R
A   22
R'
A   23
R,R' = fatty acid residues
M  END
>  <Mol_ID> (3,373)
3373

>  <Formula> (3,373)
C10H18LNO8PR2

>  <MolWeight> (3,373)
311.225581

>  <Cat> (3,373)
S4788

>  <Name> (3,373)
L-¦Á-Phosphatidylcholine

>  <Synonyms> (3,373)
N/A

>  <Target> (3,373)
Others

>  <CAS> (3,373)
8002-43-5

>  <URL> (3,373)
http://www.selleckchem.com/products/l-alpha-phosphatidylcholine.html

$$$$
S4770 Creatine phosphate disodium salt.cdx
csChFnd80/03291913072D

 15 12  0  0  0  0  0  0  0  0999 V2000
    7.1740    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5989    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8113    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9616    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9616    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7492    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367    0.8876    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3243    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2367    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375    0.9252    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8210    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (3,374)
3374

>  <Formula> (3,374)
C4H8N3Na2O5P

>  <MolWeight> (3,374)
255.076721

>  <Cat> (3,374)
S4770

>  <Name> (3,374)
Creatine phosphate disodium salt

>  <Synonyms> (3,374)
Phosphocreatine disodium salt

>  <Target> (3,374)
Others

>  <Form> (3,374)
disodium salt

>  <CAS> (3,374)
922-32-7

>  <URL> (3,374)
http://www.selleckchem.com/products/creatine-phosphate-disodium-salt.html

$$$$
LLY-283.cdx
csChFnd80/03291913072D

 25 28  0  0  0  0  0  0  0  0999 V2000
    5.5072    9.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5072    8.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7196    7.8966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9320    8.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7196   10.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757   10.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    9.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4116    4.9999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  1  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 13 23  1  6  0  0  0
 14 24  1  6  0  0  0
  6 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,375)
3375

>  <Formula> (3,375)
C17H18N4O4

>  <MolWeight> (3,375)
342.34922

>  <Cat> (3,375)
S8479

>  <Name> (3,375)
LLY-283

>  <Synonyms> (3,375)
N/A

>  <Target> (3,375)
PRMT5

>  <Form> (3,375)
free base

>  <CAS> (3,375)
2040291-27-6

>  <URL> (3,375)
http://www.selleckchem.com/products/lly-283.html

$$$$
IPI-3063.cdx
csChFnd80/03291913072D

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
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 31 26  1  0  0  0  0
 27 32  1  0  0  0  0
 28 34  1  0  0  0  0
 32 33  3  0  0  0  0
M  END
>  <Mol_ID> (3,376)
3376

>  <Formula> (3,376)
C25H25N7O2

>  <MolWeight> (3,376)
455.5117

>  <Cat> (3,376)
S7335

>  <Name> (3,376)
IPI-3063

>  <Synonyms> (3,376)
N/A

>  <Target> (3,376)
p110¦Ä

>  <Form> (3,376)
free base

>  <CAS> (3,376)
1425043-73-7

>  <URL> (3,376)
http://www.selleckchem.com/products/ipi-3063.html

$$$$
S5167 Benzyl cinnamate.cdx
csChFnd80/03291913072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4630    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6751    2.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    2.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860    2.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085    2.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    2.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3105    2.1117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    4.2113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5228    2.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7349    2.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7490    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9678    2.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9960    0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1901    2.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    0.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,377)
3377

>  <Formula> (3,377)
C16H14O2

>  <MolWeight> (3,377)
238.28116

>  <Cat> (3,377)
S5167

>  <Name> (3,377)
Benzyl cinnamate

>  <Synonyms> (3,377)
Cinnamein, Benzylcinnamoate, Benzyl 3-phenylpropenoate, Cinnamic acid benzyl ester

>  <Target> (3,377)
Others

>  <Form> (3,377)
free base

>  <CAS> (3,377)
103-41-3

>  <URL> (3,377)
http://www.selleckchem.com/products/benzyl-cinnamate.html

$$$$
S5168 Anthraquinone.cdx
csChFnd80/03291913072D

 16 18  0  0  0  0  0  0  0  0999 V2000
    2.4401    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    4.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    4.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    5.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903    4.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,378)
3378

>  <Formula> (3,378)
C14H8O2

>  <MolWeight> (3,378)
208.21212

>  <Cat> (3,378)
S5168

>  <Name> (3,378)
Anthraquinone

>  <Synonyms> (3,378)
Anthradione, anthracenedione, dioxoanthracene

>  <Target> (3,378)
Others

>  <Form> (3,378)
free base

>  <CAS> (3,378)
84-65-1

>  <URL> (3,378)
http://www.selleckchem.com/products/anthraquinone.html

$$$$
S5170 Coumarin 6.cdx
csChFnd80/03291913072D

 25 28  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    6.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    4.3306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    7.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3152    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3152    7.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,379)
3379

>  <Formula> (3,379)
C20H18N2O2S

>  <MolWeight> (3,379)
350.43412

>  <Cat> (3,379)
S5170

>  <Name> (3,379)
Coumarin 6

>  <Synonyms> (3,379)
N/A

>  <Target> (3,379)
Others

>  <Form> (3,379)
free base

>  <CAS> (3,379)
38215-36-0

>  <URL> (3,379)
http://www.selleckchem.com/products/coumarin-6.html

$$$$
S5171 Atrazine.cdx
csChFnd80/03291913072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6371    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    0.0088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537    2.1018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    4.2021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2639    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    4.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,380)
3380

>  <Formula> (3,380)
C8H14ClN5

>  <MolWeight> (3,380)
215.68326

>  <Cat> (3,380)
S5171

>  <Name> (3,380)
Atrazine

>  <Synonyms> (3,380)
Chromozin, Oleogesaprim, Aktikon, Gesaprim

>  <Target> (3,380)
Others

>  <Form> (3,380)
free base

>  <CAS> (3,380)
1912-24-9

>  <URL> (3,380)
http://www.selleckchem.com/products/atrazine.html

$$$$
S5174 Kojic acid.cdx
csChFnd80/03291913072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4228    0.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    4.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    0.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (3,381)
3381

>  <Formula> (3,381)
C6H6O4

>  <MolWeight> (3,381)
142.10944

>  <Cat> (3,381)
S5174

>  <Name> (3,381)
Kojic acid

>  <Synonyms> (3,381)
N/A

>  <Target> (3,381)
Tyrosinase

>  <Form> (3,381)
free base

>  <CAS> (3,381)
501-30-4

>  <URL> (3,381)
http://www.selleckchem.com/products/kojic-acid.html

$$$$
S5175 (-)-Ambroxide.cdx
csChFnd80/03291913072D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4279    3.4069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6384    4.1044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4279    2.0254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2139    4.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8524    3.4069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8697    5.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8524    2.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8784    4.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0293    2.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2715    5.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549    0.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    0.6806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    4.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 13  1  0  0  0  0
  1 18  1  1  0  0  0
M  END
>  <Mol_ID> (3,382)
3382

>  <Formula> (3,382)
C16H28O

>  <MolWeight> (3,382)
236.39292

>  <Cat> (3,382)
S5175

>  <Name> (3,382)
(-)-Ambroxide

>  <Synonyms> (3,382)
N/A

>  <Target> (3,382)
Others

>  <Form> (3,382)
free base

>  <CAS> (3,382)
6790-58-5

>  <URL> (3,382)
http://www.selleckchem.com/products/ambroxide.html

$$$$
S5109 Ademetionine.cdx
csChFnd80/03291913072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.7901    1.7945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1900    1.7860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6320    3.1154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5008    3.9466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3677    3.1263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9661    3.5399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0937    2.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2317    3.5259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4068    4.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8132    4.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5202    6.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8250    7.2888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4214    7.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7129    6.0877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9202    6.0588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0382    3.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,383)
3383

>  <Formula> (3,383)
C15H22N6O5S

>  <MolWeight> (3,383)
398.43738

>  <Cat> (3,383)
S5109

>  <Name> (3,383)
Ademetionine

>  <Synonyms> (3,383)
AdoMet, S-Adenosylmethionine, SAMe

>  <Target> (3,383)
Others

>  <Form> (3,383)
inner salt

>  <CAS> (3,383)
29908-03-0

>  <URL> (3,383)
http://www.selleckchem.com/products/ademetionine.html

$$$$
S5110 Safflower Yellow.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,384)
3384

>  <Formula> (3,384)
C43H42O22

>  <MolWeight> (3,384)
910.78038

>  <Cat> (3,384)
S5110

>  <Name> (3,384)
Safflower Yellow

>  <Synonyms> (3,384)
Safflor Yellow

>  <Target> (3,384)
Others

>  <Form> (3,384)
free base

>  <CAS> (3,384)
36338-96-2

>  <URL> (3,384)
http://www.selleckchem.com/products/safflower-yellow.html

$$$$
S5111 7-Ethylcamptothecin.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,385)
3385

>  <Formula> (3,385)
C22H20N2O4

>  <MolWeight> (3,385)
376.4052

>  <Cat> (3,385)
S5111

>  <Name> (3,385)
7-Ethylcamptothecin

>  <Synonyms> (3,385)
N/A

>  <Target> (3,385)
Others

>  <Form> (3,385)
free base

>  <CAS> (3,385)
78287-27-1

>  <URL> (3,385)
http://www.selleckchem.com/products/7-ethylcamptothecin.html

$$$$
S5112 alpha-Arbutin.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,386)
3386

>  <Formula> (3,386)
C12H16O7

>  <MolWeight> (3,386)
272.25124

>  <Cat> (3,386)
S5112

>  <Name> (3,386)
alpha-Arbutin

>  <Synonyms> (3,386)
alpha-Arbutoside, 4-hydroxyphenyl-D-lucopyranoside

>  <Target> (3,386)
Others

>  <Form> (3,386)
free base

>  <CAS> (3,386)
84380-01-8

>  <URL> (3,386)
http://www.selleckchem.com/products/alpha-arbutin.html

$$$$
S5114 Hydroquinine.cdx
csChFnd80/03291913072D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5706    5.4706    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.6054    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5035    7.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9750    4.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0388    8.3133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2904    5.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5035    9.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    9.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1987    3.9982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  6  0  0  0
 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
 10 25  1  1  0  0  0
M  END
>  <Mol_ID> (3,387)
3387

>  <Formula> (3,387)
C20H26N2O2

>  <MolWeight> (3,387)
326.43264

>  <Cat> (3,387)
S5114

>  <Name> (3,387)
Hydroquinine

>  <Synonyms> (3,387)
Dihydroquinine

>  <Target> (3,387)
Others

>  <Form> (3,387)
free base

>  <CAS> (3,387)
522-66-7

>  <URL> (3,387)
http://www.selleckchem.com/products/hydroquinine.html

$$$$
S5115 Sodium L-ascorbyl-2-phosphate.cdx
csChFnd80/03291913072D

 20 17  0  0  0  0  0  0  0  0999 V2000
    4.7611    3.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521    3.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131    5.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5731    2.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    5.0829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5143    2.5760    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0767    5.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5423    5.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921    1.2735    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080    5.5489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7231    1.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2700    0.6897    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3514    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444    4.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312    7.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9024    0.0211    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.6829    0.6064    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.5646    6.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  1  0  0  0
 14 16  1  0  0  0  0
  5 20  1  6  0  0  0
M  END
>  <Mol_ID> (3,388)
3388

>  <Formula> (3,388)
C6H6Na3O9P

>  <MolWeight> (3,388)
322.049511

>  <Cat> (3,388)
S5115

>  <Name> (3,388)
Sodium L-ascorbyl-2-phosphate

>  <Synonyms> (3,388)
Sodium ascorbyl monophosphate, Sodium ascorbyl phosphate

>  <Target> (3,388)
Others

>  <Form> (3,388)
sodium salt

>  <CAS> (3,388)
66170-10-3

>  <URL> (3,388)
http://www.selleckchem.com/products/sodium-l-ascorbyl-2-phosphate.html

$$$$
S5116 Bilibubin.cdx
csChFnd80/03291913072D

 43 46  0  0  0  0  0  0  0  0999 V2000
    2.5277    6.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981    4.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390    3.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017    4.1827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333    2.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    3.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522    1.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2580    1.9358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090    7.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423    8.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674    9.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8605    9.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842    7.5817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    8.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   10.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0671    8.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6151   13.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2526   13.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1291    5.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7285    4.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5783    3.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4083    4.1647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7946    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4436    2.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2360    1.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3312    1.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3129    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804   12.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525   13.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285   13.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
 11  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
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 18 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
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 23 25  2  0  0  0  0
 24 27  1  0  0  0  0
 25 31  1  0  0  0  0
 27 28  1  0  0  0  0
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 28 30  2  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
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 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 37  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END
>  <Mol_ID> (3,389)
3389

>  <Formula> (3,389)
C33H36N4O6

>  <MolWeight> (3,389)
584.66214

>  <Cat> (3,389)
S5116

>  <Name> (3,389)
Bilibubin

>  <Synonyms> (3,389)
N/A

>  <Target> (3,389)
Others

>  <Form> (3,389)
free base

>  <CAS> (3,389)
635-65-4

>  <URL> (3,389)
http://www.selleckchem.com/products/bilibubin.html

$$$$
S5117 Doramectin.cdx
csChFnd80/03291913072D

 69 76  0  0  0  0  0  0  0  0999 V2000
   14.3020    3.4952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3020    2.0834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5773    4.2157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0946    4.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3020    4.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9291    1.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5773    1.3824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5968    5.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7652    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1988    2.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,390)
3390

>  <Formula> (3,390)
C50H74O14

>  <MolWeight> (3,390)
899.11416

>  <Cat> (3,390)
S5117

>  <Name> (3,390)
Doramectin

>  <Synonyms> (3,390)
Cyclohexylavermectin B1, Dectomax

>  <Target> (3,390)
Others

>  <Form> (3,390)
free base

>  <CAS> (3,390)
117704-25-3

>  <URL> (3,390)
http://www.selleckchem.com/products/doramectin.html

$$$$
PF-06651600.cdx
csChFnd80/03291913072D

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  2  3  1  0  0  0  0
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  8  9  2  0  0  0  0
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M  END
>  <Mol_ID> (3,391)
3391

>  <Formula> (3,391)
C15H19N5O

>  <MolWeight> (3,391)
285.34426

>  <Cat> (3,391)
S8538

>  <Name> (3,391)
PF-06651600

>  <Synonyms> (3,391)
N/A

>  <Target> (3,391)
JAK3 

>  <Form> (3,391)
free base

>  <CAS> (3,391)
1792180-81-4

>  <URL> (3,391)
http://www.selleckchem.com/products/pf-06651600.html

$$$$
S5113 Propyl gallate.cdx
csChFnd80/03291913072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6298    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176    1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
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  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (3,392)
3392

>  <Formula> (3,392)
C10H12O5

>  <MolWeight> (3,392)
212.19928

>  <Cat> (3,392)
S5113

>  <Name> (3,392)
Propyl gallate

>  <Synonyms> (3,392)
Gallic acid propyl esterZ, n-Propyl gallate

>  <Target> (3,392)
Others

>  <Form> (3,392)
free base

>  <CAS> (3,392)
121-79-9

>  <URL> (3,392)
http://www.selleckchem.com/products/propyl-gallate.html

$$$$
S5160 4-Methoxysalicylic acid.cdx
csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,393)
3393

>  <Formula> (3,393)
C8H8O4

>  <MolWeight> (3,393)
168.14672

>  <Cat> (3,393)
S5160

>  <Name> (3,393)
4-Methoxysalicylic acid

>  <Synonyms> (3,393)
2-Hydroxy-p-anisic Acid

>  <Target> (3,393)
Others

>  <Form> (3,393)
free base

>  <CAS> (3,393)
2237-36-7

>  <URL> (3,393)
http://www.selleckchem.com/products/4-methoxysalicylic-acid.html

$$$$
S5162 Isovanillic acid.cdx
csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8343    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    3.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2562    3.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468    5.6133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,394)
3394

>  <Formula> (3,394)
C8H8O4

>  <MolWeight> (3,394)
168.14672

>  <Cat> (3,394)
S5162

>  <Name> (3,394)
Isovanillic acid

>  <Synonyms> (3,394)
Acide isovanillique, 3-Hydroxyanisic acid, 3-Hydroxy-p-anisic acid

>  <Target> (3,394)
Others

>  <Form> (3,394)
free base

>  <CAS> (3,394)
645-08-9

>  <URL> (3,394)
http://www.selleckchem.com/products/isovanillic-acid.html

$$$$
S5163 7-Methoxycoumarin.cdx
csChFnd80/03291913072D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0710    2.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2978    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5024    0.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
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  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 10  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,395)
3395

>  <Formula> (3,395)
C10H8O3

>  <MolWeight> (3,395)
176.16872

>  <Cat> (3,395)
S5163

>  <Name> (3,395)
7-Methoxycoumarin

>  <Synonyms> (3,395)
Herniarin, Herniarine

>  <Target> (3,395)
Others

>  <Form> (3,395)
free base

>  <CAS> (3,395)
531-59-9

>  <URL> (3,395)
http://www.selleckchem.com/products/7-methoxycoumarin.html

$$$$
S5165 Solvent Red 23.cdx
csChFnd80/03291913072D

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   13.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,396)
3396

>  <Formula> (3,396)
C22H16N4O

>  <MolWeight> (3,396)
352.38864

>  <Cat> (3,396)
S5165

>  <Name> (3,396)
Solvent Red 23

>  <Synonyms> (3,396)
Cerasin Red, Sudan III, Sudan Red III, Fettscharlach

>  <Target> (3,396)
Others

>  <Form> (3,396)
free base

>  <CAS> (3,396)
85-86-9

>  <URL> (3,396)
http://www.selleckchem.com/products/solvent-red-23.html

$$$$
S5166 Benzoyleneurea.cdx
csChFnd80/03291913072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (3,397)
3397

>  <Formula> (3,397)
C8H6N2O2

>  <MolWeight> (3,397)
162.14544

>  <Cat> (3,397)
S5166

>  <Name> (3,397)
Benzoyleneurea

>  <Synonyms> (3,397)
2,4-Dihydroxyquinazoline, Quinazolinedione, Quinazoline-2,4-diol

>  <Target> (3,397)
Others

>  <Form> (3,397)
free base

>  <CAS> (3,397)
86-96-4

>  <URL> (3,397)
http://www.selleckchem.com/products/benzoyleneurea.html

$$$$
S5122 Abietic Acid.cdx
csChFnd80/03291913072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4284    4.5023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2107    2.4053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6355    2.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    5.1993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2177    5.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515    1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    4.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    6.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    4.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402    0.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    5.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603    7.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709    6.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    7.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4958    6.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    8.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    3.7993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    5.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  5 22  1  6  0  0  0
  1 23  1  6  0  0  0
  2 24  1  1  0  0  0
M  END
>  <Mol_ID> (3,398)
3398

>  <Formula> (3,398)
C20H30O2

>  <MolWeight> (3,398)
302.451

>  <Cat> (3,398)
S5122

>  <Name> (3,398)
Abietic Acid

>  <Synonyms> (3,398)
Sylvic acid, Abietate, L-Abietic acid, Rosin Acid

>  <Target> (3,398)
PPAR¦Ã,5-lipoxygenase

>  <Form> (3,398)
free base

>  <CAS> (3,398)
514-10-3

>  <URL> (3,398)
http://www.selleckchem.com/products/abietic-acid.html

$$$$
S5126 Aleuritic Acid.cdx
csChFnd80/03291913072D

 21 20  0  0  0  0  0  0  0  0999 V2000
   10.9119    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (3,399)
3399

>  <Formula> (3,399)
C16H32O5

>  <MolWeight> (3,399)
304.42228

>  <Cat> (3,399)
S5126

>  <Name> (3,399)
Aleuritic Acid

>  <Synonyms> (3,399)
Aleuritolic acid, 9,10,16-trihydroxy-palmitic acid

>  <Target> (3,399)
Others

>  <Form> (3,399)
free base

>  <CAS> (3,399)
533-87-9

>  <URL> (3,399)
http://www.selleckchem.com/products/aleuritic-acid.html

$$$$
S5127 Spiculisporic Acid.cdx
csChFnd80/03291913072D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6166    1.9615    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3164    3.1736    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1795    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739    2.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164    4.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310    1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279    2.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0418    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4160    4.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161    4.3860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148    4.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5151    5.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9159    5.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6152    6.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0159    6.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7152    8.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1160    8.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8153    9.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  9 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,400)
3400

>  <Formula> (3,400)
C17H28O6

>  <MolWeight> (3,400)
328.40062

>  <Cat> (3,400)
S5127

>  <Name> (3,400)
Spiculisporic Acid

>  <Synonyms> (3,400)
4,5-dicarboxy-4-pentadecanolide

>  <Target> (3,400)
Others

>  <Form> (3,400)
free base

>  <CAS> (3,400)
469-77-2

>  <URL> (3,400)
http://www.selleckchem.com/products/spiculisporic-acid.html

$$$$
S5134 D(-)-Arabinose.cdx
csChFnd80/03291913072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6383    2.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2182    3.5050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4338    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6422    3.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    4.2050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  1  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (3,401)
3401

>  <Formula> (3,401)
C5H10O5

>  <MolWeight> (3,401)
150.1299

>  <Cat> (3,401)
S5134

>  <Name> (3,401)
D(-)-Arabinose

>  <Synonyms> (3,401)
D-arabinose

>  <Target> (3,401)
Others

>  <Form> (3,401)
free base

>  <CAS> (3,401)
28697-53-2

>  <URL> (3,401)
http://www.selleckchem.com/products/d-arabinose.html

$$$$
S5135 Hydroferulic acid.cdx
csChFnd80/03291913072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6383    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    4.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    4.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4882    4.1988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    6.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (3,402)
3402

>  <Formula> (3,402)
C10H12O4

>  <MolWeight> (3,402)
196.19988

>  <Cat> (3,402)
S5135

>  <Name> (3,402)
Hydroferulic acid

>  <Synonyms> (3,402)
Dihydroferulic acid, Dihydroconiferylic acid

>  <Target> (3,402)
Others

>  <Form> (3,402)
free base

>  <CAS> (3,402)
1135-23-5

>  <URL> (3,402)
http://www.selleckchem.com/products/hydroferulic-acid.html

$$$$

csChFnd80/03291913072D

  1  0  0  0  0  0  0  0  0  0999 V2000
    0.2500   -9.3000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (3,403)
3403

>  <Formula> (3,403)
R

>  <Cat> (3,403)
S5106

>  <Name> (3,403)
Lanolin

>  <Synonyms> (3,403)
wool wax, wool grease

>  <Target> (3,403)
Others

>  <CAS> (3,403)
8006-54-0

>  <URL> (3,403)
http://www.selleckchem.com/products/lanolin.html

$$$$
GO-203.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,404)
3404

>  <Formula> (3,404)
C89H171F3N52O21S2

>  <MolWeight> (3,404)
2426.7710496

>  <Cat> (3,404)
S8674

>  <Name> (3,404)
GO-203

>  <Synonyms> (3,404)
N/A

>  <Target> (3,404)
MUC-1C

>  <Form> (3,404)
trifluoroacetate

>  <CAS> (3,404)
1222186-26-6

>  <URL> (3,404)
http://www.selleckchem.com/products/go-203.html

$$$$
ML204.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,405)
3405

>  <Formula> (3,405)
C15H18N2

>  <MolWeight> (3,405)
226.31682

>  <Cat> (3,405)
S8691

>  <Name> (3,405)
ML204

>  <Synonyms> (3,405)
N/A

>  <Target> (3,405)
TRPC4

>  <Form> (3,405)
free base

>  <CAS> (3,405)
5465-86-1

>  <URL> (3,405)
http://www.selleckchem.com/products/ml204.html

$$$$
S4821 Glycine.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,406)
3406

>  <Formula> (3,406)
C2H5NO2

>  <MolWeight> (3,406)
75.0666

>  <Cat> (3,406)
S4821

>  <Name> (3,406)
Glycine

>  <Synonyms> (3,406)
 2-Aminoacetic acid, Aminoacetic acid, Glycocoll

>  <Target> (3,406)
Others

>  <Form> (3,406)
free base

>  <CAS> (3,406)
56-40-6

>  <URL> (3,406)
http://www.selleckchem.com/products/glycine.html

$$$$
S4826 Aluminium hydroxide.cdx
csChFnd80/03291913072D

  4  3  0  0  0  0  0  0  0  0999 V2000
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    2.1000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,407)
3407

>  <Formula> (3,407)
AlH3O3

>  <MolWeight> (3,407)
78.003558

>  <Cat> (3,407)
S4826

>  <Name> (3,407)
Aluminium hydroxide

>  <Synonyms> (3,407)
Aluminic hydroxide, Aluminum trihydroxide, Aluminium(III) hydroxide

>  <Target> (3,407)
Others

>  <Form> (3,407)
free base

>  <CAS> (3,407)
21645-51-2

>  <URL> (3,407)
http://www.selleckchem.com/products/aluminium-hydroxide.html

$$$$
S5164 Chlorotetracycline.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,408)
3408

>  <Formula> (3,408)
C22H23ClN2O8

>  <MolWeight> (3,408)
478.87962

>  <Cat> (3,408)
S5164

>  <Name> (3,408)
Chlorotetracycline

>  <Synonyms> (3,408)
N/A

>  <Target> (3,408)
Others

>  <Form> (3,408)
free base

>  <CAS> (3,408)
57-62-5

>  <URL> (3,408)
http://www.selleckchem.com/products/chlorotetracycline.html

$$$$
UNC0642.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,409)
3409

>  <Formula> (3,409)
C29H44F2N6O2

>  <MolWeight> (3,409)
546.6954664

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S7230

>  <Name> (3,409)
UNC0642

>  <Synonyms> (3,409)
N/A

>  <Target> (3,409)
G9a,GLP

>  <Form> (3,409)
free base

>  <CAS> (3,409)
1481677-78-4

>  <URL> (3,409)
http://www.selleckchem.com/products/unc0642.html

$$$$
NGP 555.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,410)
3410

>  <Formula> (3,410)
C23H23FN4S

>  <MolWeight> (3,410)
406.5189232

>  <Cat> (3,410)
S8603

>  <Name> (3,410)
NGP 555

>  <Synonyms> (3,410)
N/A

>  <Target> (3,410)
¦Ã-secretase

>  <Form> (3,410)
free base

>  <CAS> (3,410)
1304630-27-0

>  <URL> (3,410)
http://www.selleckchem.com/products/npg-555.html

$$$$
S3989 L-Hisidine.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,411)
3411

>  <Formula> (3,411)
C6H9N3O2

>  <MolWeight> (3,411)
155.15456

>  <Cat> (3,411)
S3989

>  <Name> (3,411)
L-Hisidine

>  <Synonyms> (3,411)
Glyoxaline-5-alanine

>  <Target> (3,411)
Others

>  <Form> (3,411)
free base

>  <CAS> (3,411)
71-00-1

>  <URL> (3,411)
http://www.selleckchem.com/products/l-hisidine.html

$$$$
S4930 Cetilistat.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,412)
3412

>  <Formula> (3,412)
C25H39NO3

>  <MolWeight> (3,412)
401.58206

>  <Cat> (3,412)
S4930

>  <Name> (3,412)
Cetilistat

>  <Synonyms> (3,412)
ATL962

>  <Target> (3,412)
pancreatic lipase

>  <Form> (3,412)
free base

>  <CAS> (3,412)
282526-98-1

>  <URL> (3,412)
http://www.selleckchem.com/products/cetilistat.html

$$$$
JQ-EZ-05 (JQEZ5).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,413)
3413

>  <Formula> (3,413)
C30H38N8O2

>  <MolWeight> (3,413)
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>  <Cat> (3,413)
S8607

>  <Name> (3,413)
JQ-EZ-05 (JQEZ5)

>  <Synonyms> (3,413)
N/A

>  <Target> (3,413)
EZH1,EZH2

>  <Form> (3,413)
free base

>  <CAS> (3,413)
1913252-04-6

>  <URL> (3,413)
http://www.selleckchem.com/products/jq-ez-05-jqez5.html

$$$$
Stenabolic (SR9009).cdx
csChFnd80/03291913072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.2701    7.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    7.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    9.0053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701    9.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8374    9.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701   11.2282    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1825   11.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7576   11.9282    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4930    6.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    5.2622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2535    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   11.9918    3.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
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 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 18 14  1  0  0  0  0
 13 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 26 28  1  0  0  0  0
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  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (3,414)
3414

>  <Formula> (3,414)
C20H24ClN3O4S

>  <MolWeight> (3,414)
437.94026

>  <Cat> (3,414)
S8692

>  <Name> (3,414)
Stenabolic (SR9009)

>  <Synonyms> (3,414)
N/A

>  <Target> (3,414)
REV-ERB-¦Á,REV-ERB-¦Â

>  <Form> (3,414)
free base

>  <CAS> (3,414)
1379686-30-2

>  <URL> (3,414)
http://www.selleckchem.com/products/stenabolic-sr9009.html

$$$$
S5033 Terconazole.cdx
csChFnd80/03291913072D

 36 40  0  0  0  0  0  0  0  0999 V2000
   14.3228    6.8085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2596    5.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4554    7.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3860    5.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3091    9.0237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3877   11.0932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6228    8.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    3.5155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8270    4.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3495    9.9605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    2.1022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7801   11.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6290    6.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7637    3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071    6.3375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6264    4.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    2.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    3.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    1.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2534    7.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    3.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0462    5.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1332    3.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4576    4.1456    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   17.5658    5.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    5.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    5.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2561    6.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762    4.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  1  0  0  0
  4  1  1  0  0  0  0
  7  1  1  0  0  0  0
  1  2  1  6  0  0  0
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 14  2  2  0  0  0  0
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 17  4  1  0  0  0  0
 10  5  1  0  0  0  0
 13  5  1  0  0  0  0
  6 13  2  0  0  0  0
  6 12  1  0  0  0  0
 22  7  1  0  0  0  0
  8 16  1  0  0  0  0
 18  8  1  0  0  0  0
 19  8  1  0  0  0  0
 15  9  2  0  0  0  0
 27  9  1  0  0  0  0
 12 10  2  0  0  0  0
 11 21  1  0  0  0  0
 26 11  1  0  0  0  0
 20 11  1  0  0  0  0
 29 14  1  0  0  0  0
 15 25  1  0  0  0  0
 16 23  1  0  0  0  0
 24 16  2  0  0  0  0
 17 31  1  1  0  0  0
 17 22  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 23 33  2  0  0  0  0
 24 32  1  0  0  0  0
 25 29  2  0  0  0  0
 34 25  1  0  0  0  0
 26 35  1  0  0  0  0
 26 36  1  0  0  0  0
 28 31  1  0  0  0  0
 30 28  1  0  0  0  0
 32 30  2  0  0  0  0
 33 30  1  0  0  0  0
M  END
>  <Mol_ID> (3,415)
3415

>  <Formula> (3,415)
C26H31Cl2N5O3

>  <MolWeight> (3,415)
532.46204

>  <Cat> (3,415)
S5033

>  <Name> (3,415)
Terconazole

>  <Synonyms> (3,415)
Terazol 3, Terazol 7, Triaconazole, Gyno-Terazol 

>  <Target> (3,415)
Anti-infection

>  <Form> (3,415)
free base

>  <CAS> (3,415)
67915-31-5

>  <URL> (3,415)
http://selleckchem.com/products/terconazole.html

$$$$
S5049 Thiocolchicoside.cdx
csChFnd80/03291913072D

 39 42  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692    8.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    8.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7617    9.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692    5.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3415    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8286    9.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692   11.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
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  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 37  1  0  0  0  0
  9 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  1  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
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 15 36  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 23 20  1  1  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
 27 38  1  1  0  0  0
 28 31  1  1  0  0  0
 28 30  1  0  0  0  0
 30 32  1  6  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (3,416)
3416

>  <Formula> (3,416)
C27H33NO10S

>  <MolWeight> (3,416)
563.61662

>  <Cat> (3,416)
S5049

>  <Name> (3,416)
Thiocolchicoside

>  <Synonyms> (3,416)
Thiocolchicine 2-glucoside analog, Coltramyl

>  <Target> (3,416)
GABA Receptor

>  <CAS> (3,416)
602-41-5

>  <URL> (3,416)
http://selleckchem.com/products/thiocolchicoside.html

$$$$
2-D08.cdx
csChFnd80/03291913072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,417)
3417

>  <Formula> (3,417)
C15H10O5

>  <MolWeight> (3,417)
270.2369

>  <Cat> (3,417)
S8696

>  <Name> (3,417)
2-D08
2-D08

>  <Synonyms> (3,417)
2',3',4'-trihydroxy flavone

>  <Target> (3,417)
c-RET,SUMO,TAM Receptor,IL Receptor,PI3K,VEG

>  <Form> (3,417)
free base

>  <CAS> (3,417)
144707-18-6

>  <URL> (3,417)
http://selleckchem.com/products/2-d08.html

$$$$
SHP099.cdx
csChFnd80/03291913072D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.2792    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8792    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.0792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.1792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.9792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618    0.2269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,418)
3418

>  <Formula> (3,418)
C16H20Cl3N5

>  <MolWeight> (3,418)
388.7225

>  <Cat> (3,418)
S8278

>  <Name> (3,418)
SHP099 hydrochloride

>  <Synonyms> (3,418)
N/A

>  <Target> (3,418)
phosphatase

>  <Form> (3,418)
hydrochloride 

>  <CAS> (3,418)
1801747-42-1(free base)

>  <URL> (3,418)
http://selleckchem.com/products/shp099-dihydrochloride.html

$$$$
S5025 Efinaconazole.cdx
csChFnd80/03291913072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.8724    4.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    6.0564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394    7.1758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    8.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5769    7.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    6.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1812    2.8128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8921    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9272    0.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2586    0.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5524    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5133    3.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575    3.2058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1444    3.7463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2937    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3145    5.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435    3.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    2.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4390    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435    4.6187    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791    1.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  1  2  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 13  1  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 20 23  1  0  0  0  0
 18 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  6  0  0  0
M  END
>  <Mol_ID> (3,419)
3419

>  <Formula> (3,419)
C18H22F2N4O

>  <MolWeight> (3,419)
348.3902864

>  <Cat> (3,419)
S5025

>  <Name> (3,419)
Efinaconazole

>  <Synonyms> (3,419)
KP-103

>  <Target> (3,419)
Anti-infection

>  <Form> (3,419)
free base

>  <CAS> (3,419)
164650-44-6

>  <URL> (3,419)
http://selleckchem.com/products/efinaconazole.html

$$$$
S5030 Dihydralazine sulphate.cdx
csChFnd80/03291913072D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.9998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5819    2.2051    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3696    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7944    1.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2819    3.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8819    0.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
  4 12  2  0  0  0  0
 13 14  1  0  0  0  0
  1 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,420)
3420

>  <Formula> (3,420)
C8H12N6O4S

>  <MolWeight> (3,420)
288.28368

>  <Cat> (3,420)
S5030

>  <Name> (3,420)
Dihydralazine sulphate

>  <Synonyms> (3,420)
Nepresol; Depressan; 1,4-Dihydrazinophthalazine sulfate; Hydralazine sulfate

>  <Target> (3,420)
Others

>  <CAS> (3,420)
7327-87-9

>  <URL> (3,420)
http://selleckchem.com/products/dihydralazine-sulphate.html

$$$$
S5031 Sulfaquinoxaline sodium.cdx
csChFnd80/03291913072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8598    1.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    1.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 12 21  2  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (3,421)
3421

>  <Formula> (3,421)
C14H11N4NaO2S

>  <MolWeight> (3,421)
322.31751

>  <Cat> (3,421)
S5031

>  <Name> (3,421)
Sulfaquinoxaline sodium

>  <Synonyms> (3,421)
SQ-Na

>  <Target> (3,421)
Anti-infection

>  <Form> (3,421)
sodium salt

>  <CAS> (3,421)
967-80-6

>  <URL> (3,421)
http://selleckchem.com/products/sulfaquinoxaline-sodium.html

$$$$
S5036 Nisin.cdx
csChFnd80/03291913072D

229236  0  0  0  0  0  0  0  0999 V2000
   34.4708   13.4816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.4840   14.9094    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   33.2151   12.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9688   13.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7266   15.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2286   15.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9728   13.5080    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   33.2151   11.4199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.9688   14.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9728   14.9094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.2286   17.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9065   10.2435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7301   12.8078    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   30.7301   15.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1492    9.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4745   13.5080    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.7301   11.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4745   14.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1492    8.3268    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   34.3521   10.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2456   12.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9635   14.9094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   32.1047    7.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   26.9764   13.5080    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   35.2240    8.3268    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.7341   12.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0740    6.0007    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   33.1492    6.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.2552    7.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7473   11.3804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4784   13.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0740    4.8376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0563    6.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2552    6.5821    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   24.5049   10.6931    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   32.1047    4.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0563    7.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1975    6.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2992    6.0007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5049    9.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2626   11.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1047    3.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,422)
3422

>  <Formula> (3,422)
C143H230N42O37S7

>  <MolWeight> (3,422)
3354.0705

>  <Cat> (3,422)
S5036

>  <Name> (3,422)
Nisin

>  <Synonyms> (3,422)
Ambicin N

>  <Target> (3,422)
Anti-infection

>  <CAS> (3,422)
1414-45-5

>  <URL> (3,422)
http://selleckchem.com/products/nisin.html

$$$$
S5047 Methyl ¦Á-D-mannopyranoside.cdx
csChFnd80/03291913072D

 13 13  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (3,423)
3423

>  <Formula> (3,423)
C7H14O6

>  <MolWeight> (3,423)
194.18246

>  <Cat> (3,423)
S5047

>  <Name> (3,423)
Methyl ¦Á-D-mannopyranoside

>  <Synonyms> (3,423)
N/A

>  <Target> (3,423)
Others

>  <Form> (3,423)
free base

>  <CAS> (3,423)
617-04-9

>  <URL> (3,423)
http://selleckchem.com/products/methyl-alpha-d-mannopyranoside.html

$$$$
S5055 Milbemycin Oxime.cdx
csChFnd80/03291913072D

 44 47  0  0  0  0  0  0  0  0999 V2000
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 10  2  1  0  0  0  0
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 16  4  2  0  0  0  0
 11  5  1  0  0  0  0
 20  5  2  0  0  0  0
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 14  7  1  0  0  0  0
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 35  8  1  0  0  0  0
 17  9  1  0  0  0  0
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 29 21  2  0  0  0  0
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 30 27  1  0  0  0  0
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 34 29  1  0  0  0  0
 31 34  1  0  0  0  0
 34 39  1  6  0  0  0
A   36
R
A   44
R=CH3(80%);R=CH2CH3(20%)
M  END
>  <Mol_ID> (3,424)
3424

>  <Formula> (3,424)
C30H40NO7R2

>  <MolWeight> (3,424)
526.6411

>  <Cat> (3,424)
S5055

>  <Name> (3,424)
Milbemycin Oxime

>  <Synonyms> (3,424)
N/A

>  <Target> (3,424)
Anti-infection

>  <CAS> (3,424)
129496-10-2

>  <URL> (3,424)
http://selleckchem.com/products/milbemycin-oxime.html

$$$$
S5059 Pixantrone Maleate.cdx
csChFnd80/03291913072D

 40 40  0  0  0  0  0  0  0  0999 V2000
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    0.0000    3.1832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,425)
3425

>  <Formula> (3,425)
C25H27N5O10

>  <MolWeight> (3,425)
557.50938

>  <Cat> (3,425)
S5059

>  <Name> (3,425)
Pixantrone Maleate

>  <Synonyms> (3,425)
BBR-2778

>  <Target> (3,425)
Topoisomerase

>  <Form> (3,425)
dimaleate

>  <CAS> (3,425)
144675-97-8

>  <URL> (3,425)
http://selleckchem.com/products/pixantrone-maleate.html

$$$$
S5063 Trelagliptin succinate.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,426)
3426

>  <Formula> (3,426)
C22H26FN5O6

>  <MolWeight> (3,426)
475.4701432

>  <Cat> (3,426)
S5063

>  <Name> (3,426)
Trelagliptin succinate

>  <Synonyms> (3,426)
N/A

>  <Target> (3,426)
DPP-4

>  <Form> (3,426)
succinate

>  <CAS> (3,426)
1029877-94-8

>  <URL> (3,426)
http://selleckchem.com/products/trelagliptin-succinate.html

$$$$
S5076 Xipamide.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,427)
3427

>  <Formula> (3,427)
C15H15ClN2O4S

>  <MolWeight> (3,427)
354.8086

>  <Cat> (3,427)
S5076

>  <Name> (3,427)
Xipamide

>  <Synonyms> (3,427)
N/A

>  <Target> (3,427)
Others

>  <Form> (3,427)
free base

>  <CAS> (3,427)
14293-44-8

>  <URL> (3,427)
http://selleckchem.com/products/xipamide.html

$$$$
S5083 Lentinan.cdx
csChFnd80/03291913072D

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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  7  3  1  1  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  1  0  0  0
  9 14  1  6  0  0  0
 15 10  1  1  0  0  0
 11 16  1  0  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 12 19  1  6  0  0  0
 13 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  1  0  0  0
 16 24  1  0  0  0  0
 18 25  1  1  0  0  0
 26 20  1  1  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  6  0  0  0
 30 23  1  1  0  0  0
 25 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 27 34  1  0  0  0  0
 27 35  1  1  0  0  0
 28 36  1  1  0  0  0
 30 37  1  0  0  0  0
 30 38  1  0  0  0  0
 32 39  1  0  0  0  0
 33 40  1  0  0  0  0
 33 41  1  6  0  0  0
 34 42  1  6  0  0  0
 35 43  1  0  0  0  0
 37 44  1  0  0  0  0
 37 45  1  6  0  0  0
 38 46  1  0  0  0  0
 38 47  1  6  0  0  0
 39 48  1  0  0  0  0
 39 49  1  1  0  0  0
 40 50  1  1  0  0  0
 44 51  1  1  0  0  0
 44 52  1  0  0  0  0
 46 53  1  1  0  0  0
 48 54  1  6  0  0  0
 49 55  1  0  0  0  0
 56 51  1  1  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57 60  1  6  0  0  0
 58 61  1  0  0  0  0
 58 62  1  6  0  0  0
 59 63  1  0  0  0  0
 61 64  1  1  0  0  0
 66 65  1  1  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 67 69  1  0  0  0  0
 68 70  1  0  0  0  0
 68 71  1  6  0  0  0
 69 72  1  0  0  0  0
 69 73  1  1  0  0  0
 70 74  1  1  0  0  0
 72 75  1  6  0  0  0
 73 76  1  0  0  0  0
  8  9  1  0  0  0  0
 18 24  1  0  0  0  0
 28 34  1  0  0  0  0
 40 48  1  0  0  0  0
 46 52  1  0  0  0  0
 61 63  1  0  0  0  0
 70 72  1  0  0  0  0
 59 77  1  1  0  0  0
 77 78  1  0  0  0  0
 53 65  1  0  0  0  0
 50 79  1  0  0  0  0
A   80
n
A   81
n
M  END
>  <Mol_ID> (3,428)
3428

>  <Formula> (3,428)
C42H70O35R2

>  <MolWeight> (3,428)
1134.9842

>  <Cat> (3,428)
S5083

>  <Name> (3,428)
Lentinan

>  <Synonyms> (3,428)
A823605, Bromoduline

>  <Target> (3,428)
Immunology & Inflammation related

>  <CAS> (3,428)
37339-90-5

>  <URL> (3,428)
http://selleckchem.com/products/lentinan.html

$$$$
S5085 Azamethiphos.cdx
csChFnd80/03291913072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6414    2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    2.5441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    2.8145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4170    3.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9592    0.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    2.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1520    1.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7916    4.1332    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949    0.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2486    5.4565    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0219    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5719    4.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253    5.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057    6.7798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8377    3.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6595    7.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,429)
3429

>  <Formula> (3,429)
C9H10ClN2O5PS

>  <MolWeight> (3,429)
324.677861

>  <Cat> (3,429)
S5085

>  <Name> (3,429)
Azamethiphos

>  <Synonyms> (3,429)
N/A

>  <Target> (3,429)
Others

>  <Form> (3,429)
free base

>  <CAS> (3,429)
35575-96-3

>  <URL> (3,429)
http://selleckchem.com/products/azamethiphos.html

$$$$
S5086 p-Anisaldehyde.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8879    1.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    2.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0882    1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883    1.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9761    2.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9970    0.0717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  4  7  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,430)
3430

>  <Formula> (3,430)
C8H8O2

>  <MolWeight> (3,430)
136.14792

>  <Cat> (3,430)
S5086

>  <Name> (3,430)
p-Anisaldehyde

>  <Synonyms> (3,430)
4-Methoxybenzaldehyde, Anisaldehyde, Anisic aldehyde, P-Methoxybenzaldehyde, 4-Anisaldehyde

>  <Target> (3,430)
Anti-infection

>  <Form> (3,430)
free base

>  <CAS> (3,430)
123-11-5

>  <URL> (3,430)
http://selleckchem.com/products/p-anisaldehyde.html

$$$$
S5089 4-Isopropylbenzaldehyde.cdx
csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2368    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198    2.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    4.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    6.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    6.9990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,431)
3431

>  <Formula> (3,431)
C10H12O

>  <MolWeight> (3,431)
148.20168

>  <Cat> (3,431)
S5089

>  <Name> (3,431)
4-Isopropylbenzaldehyde

>  <Synonyms> (3,431)
Cuminaldehyde, Cuminic aldehyde, Cuminal

>  <Target> (3,431)
Others

>  <Form> (3,431)
free base

>  <CAS> (3,431)
122-03-2

>  <URL> (3,431)
http://selleckchem.com/products/4-isopropylbenzaldehyde.html

$$$$
S5090 4-Isopropylbenzyl Alcohol.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1625    1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645    2.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546    0.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2623    2.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2521    0.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269    2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9634    1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3633    1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,432)
3432

>  <Formula> (3,432)
C10H14O

>  <MolWeight> (3,432)
150.21756

>  <Cat> (3,432)
S5090

>  <Name> (3,432)
4-Isopropylbenzyl Alcohol

>  <Synonyms> (3,432)
Cumic alcohol, Cuminyl alcohol, Cuminic alcohol

>  <Target> (3,432)
Others

>  <Form> (3,432)
free base

>  <CAS> (3,432)
536-60-7

>  <URL> (3,432)
http://selleckchem.com/products/4-isopropylbenzyl-alcohol.html

$$$$
S5091 Geranyl acetate.cdx
csChFnd80/03291913072D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0624    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4875    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (3,433)
3433

>  <Formula> (3,433)
C12H20O2

>  <MolWeight> (3,433)
196.286

>  <Cat> (3,433)
S5091

>  <Name> (3,433)
Geranyl acetate

>  <Synonyms> (3,433)
Geraniol acetate, Geranyl ethanoate

>  <Target> (3,433)
Others

>  <Form> (3,433)
free base

>  <CAS> (3,433)
105-87-3

>  <URL> (3,433)
http://selleckchem.com/products/geranyl-acetate.html

$$$$
S5094 Maduramycin Ammonium.cdx
csChFnd80/03291913072D

 72 77  0  0  0  0  0  0  0  0999 V2000
    9.7501    7.4366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9835    6.4540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0332    6.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4744    8.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0548    8.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1809    7.2858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6062    6.2604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6575    8.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6062    8.6269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6365    7.3361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6182    9.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4018    5.0631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9180    7.4436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6023    9.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8267    6.4540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0667    8.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595    5.0845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1689    3.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216    6.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9095    7.3145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4866    8.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641    6.2821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0641    3.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8671    7.2786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3828    9.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303    6.2821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7595    7.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6229    3.9086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2399    8.6051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0286    6.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132    5.0988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8988    7.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0283    8.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257    2.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6739    8.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8097   10.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0756    7.2786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5102    5.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1936   11.4446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.8609    6.3896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0283    1.5496    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8701    0.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1936   12.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4485   10.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8609    4.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0869    7.0851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4485   13.5099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6674   11.4446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0869    4.3388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.3059    6.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0799    8.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6674   12.8214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4126   14.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8791   10.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3059    4.9915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.0837    3.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0473    3.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0869   13.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7633   15.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5249    4.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0869   15.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3233    5.0703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9339    6.1315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624    3.9086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1715    6.0812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3016    7.9742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9102   12.1833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8283    5.4144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  6  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  1  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 19  1  6  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  6  0  0  0
 22 26  1  0  0  0  0
 22 27  1  1  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  6  0  0  0
 27 33  1  0  0  0  0
 28 34  1  6  0  0  0
 28 35  1  1  0  0  0
 29 36  1  0  0  0  0
 29 37  1  1  0  0  0
 30 38  1  0  0  0  0
 31 39  1  1  0  0  0
 32 40  1  0  0  0  0
 34 41  1  0  0  0  0
 37 42  1  0  0  0  0
 38 43  1  0  0  0  0
 41 44  1  0  0  0  0
 41 45  2  0  0  0  0
 42 46  1  0  0  0  0
 42 47  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 46 50  1  0  0  0  0
 47 51  1  0  0  0  0
 48 52  1  0  0  0  0
 49 53  1  0  0  0  0
 49 54  1  1  0  0  0
 50 55  1  0  0  0  0
 50 56  1  6  0  0  0
 51 57  1  6  0  0  0
 52 58  1  0  0  0  0
 52 59  1  6  0  0  0
 52 60  1  1  0  0  0
 55 61  1  1  0  0  0
 56 62  1  0  0  0  0
 58 63  1  1  0  0  0
 61 64  1  0  0  0  0
  6  8  1  0  0  0  0
  9 13  1  0  0  0  0
 20 21  1  0  0  0  0
 28 31  1  0  0  0  0
 36 38  1  0  0  0  0
 51 55  1  0  0  0  0
 53 58  1  0  0  0  0
  7 65  1  1  0  0  0
 10 66  1  6  0  0  0
 17 67  1  1  0  0  0
 24 68  1  6  0  0  0
 38 69  1  1  0  0  0
 42 70  1  1  0  0  0
 43 71  1  1  0  0  0
M  END
>  <Mol_ID> (3,434)
3434

>  <Formula> (3,434)
C47H83NO17

>  <MolWeight> (3,434)
934.15842

>  <Cat> (3,434)
S5094

>  <Name> (3,434)
Maduramycin Ammonium

>  <Synonyms> (3,434)
N/A

>  <Target> (3,434)
Anti-infection

>  <CAS> (3,434)
84878-61-5

>  <URL> (3,434)
http://selleckchem.com/products/maduramycin-ammonium.html

$$$$
S5096 SulfadiMethoxine sodiuM.cdx
csChFnd80/03291913072D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.5220    3.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3096    3.7009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5220    1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7345    3.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096    2.4885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0096    4.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    4.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7345    0.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9469    3.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098    2.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3096    1.2761    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    9.9469    1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904    3.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5008    1.2246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1593    0.9009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    3.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811    2.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3966    4.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,435)
3435

>  <Formula> (3,435)
C12H13N4NaO4S

>  <MolWeight> (3,435)
332.31079

>  <Cat> (3,435)
S5096

>  <Name> (3,435)
SulfadiMethoxine sodium

>  <Synonyms> (3,435)
Sulfadimethoxydiazine sodium

>  <Target> (3,435)
Anti-infection

>  <Form> (3,435)
sodium salt

>  <CAS> (3,435)
1037-50-9

>  <URL> (3,435)
http://selleckchem.com/products/sulfadiMethoxine-sodium.html

$$$$
S5099 4-Aminophenylarsonic acid.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    5.5892    1.3978    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    1.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892    2.8004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9895    1.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4968    0.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800    2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    0.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    1.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,436)
3436

>  <Formula> (3,436)
C6H8AsNO3

>  <MolWeight> (3,436)
217.05422

>  <Cat> (3,436)
S5099

>  <Name> (3,436)
4-Aminophenylarsonic acid

>  <Synonyms> (3,436)
Arsanilic acid, p-arsanilic acid

>  <Target> (3,436)
Anti-infection

>  <Form> (3,436)
free base

>  <CAS> (3,436)
98-50-0

>  <URL> (3,436)
http://selleckchem.com/products/4-aminophenylarsonic-acid.html

$$$$
S5200 Diaveridine.cdx
csChFnd80/03291913072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8587    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719    2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    0.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957    2.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    2.7978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191    2.0819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957    4.1866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4946    0.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    0.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    2.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9307    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,437)
3437

>  <Formula> (3,437)
C13H16N4O2

>  <MolWeight> (3,437)
260.29174

>  <Cat> (3,437)
S5200

>  <Name> (3,437)
Diaveridine

>  <Synonyms> (3,437)
AI3-23935, CCRIS-3784

>  <Target> (3,437)
DHFR

>  <Form> (3,437)
free base

>  <CAS> (3,437)
5355-16-8

>  <URL> (3,437)
http://selleckchem.com/products/diaveridine.html

$$$$
S5201 Acetylisovaleryltylosin Tartrate.cdx
csChFnd80/03291913072D

 85 87  0  0  0  0  0  0  0  0999 V2000
   13.5799   10.1507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6447   11.1113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1852   10.8096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7599    9.4576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7411    8.4276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1306    8.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3321    7.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4137    9.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4238   10.1527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0615   11.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668   11.5315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5978   10.4475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2837    9.2103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6977    9.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    8.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   10.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    9.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    8.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    9.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1024   12.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7412   12.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6578   10.8651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2527   11.8539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6908   13.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8821   11.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0630   12.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8225    9.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0349   10.2059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3597    9.5134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3169    8.0486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4946    7.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8432    8.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0783    7.6066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3788    8.2488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4319    9.8002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.6443   10.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8468    9.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,438)
3438

>  <Formula> (3,438)
C57H93NO25

>  <MolWeight> (3,438)
1192.34002

>  <Cat> (3,438)
S5201

>  <Name> (3,438)
Acetylisovaleryltylosin Tartrate

>  <Synonyms> (3,438)
AK105039

>  <Target> (3,438)
Anti-infection

>  <Form> (3,438)
tartrate

>  <CAS> (3,438)
63428-13-7

>  <URL> (3,438)
http://selleckchem.com/products/acetylisovaleryltylosin-tartrate.html

$$$$
S5202 Quinocetone.cdx
csChFnd80/03291913072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6327    4.2006    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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 13  4  1  0  0  0  0
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 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 10  7  1  0  0  0  0
 12  7  2  0  0  0  0
 11 10  2  0  0  0  0
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 17 14  1  0  0  0  0
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M  END
>  <Mol_ID> (3,439)
3439

>  <Formula> (3,439)
C18H14N2O3

>  <MolWeight> (3,439)
306.31536

>  <Cat> (3,439)
S5202

>  <Name> (3,439)
Quinocetone

>  <Synonyms> (3,439)
N/A

>  <Target> (3,439)
Anti-infection

>  <Form> (3,439)
free base

>  <CAS> (3,439)
81810-66-4

>  <URL> (3,439)
http://selleckchem.com/products/quinocetone.html

$$$$
S5206 Benzylpenicillin potassiuM.cdx
csChFnd80/03291913072D

 25 26  0  0  0  0  0  0  0  0999 V2000
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 10 15  1  0  0  0  0
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 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (3,440)
3440

>  <Formula> (3,440)
C16H17KN2O4S

>  <MolWeight> (3,440)
372.48048

>  <Cat> (3,440)
S5206

>  <Name> (3,440)
Benzylpenicillin potassium

>  <Synonyms> (3,440)
Penicillin G potassium

>  <Target> (3,440)
Anti-infection

>  <Form> (3,440)
potassium salt

>  <CAS> (3,440)
113-98-4

>  <URL> (3,440)
http://selleckchem.com/products/benzylpenicillin-potassium.html

$$$$
S5208 Ciprofloxacin hydrochloride hydrate.cdx
csChFnd80/03291913072D

 26 27  0  0  0  0  0  0  0  0999 V2000
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    7.2800    5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6488    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (3,441)
3441

>  <Formula> (3,441)
C17H21ClFN3O4

>  <MolWeight> (3,441)
385.8177432

>  <Cat> (3,441)
S5208

>  <Name> (3,441)
Ciprofloxacin hydrochloride hydrate

>  <Synonyms> (3,441)
Ciloxan, Ceprimax, Oftacilox

>  <Target> (3,441)
Anti-infection

>  <Form> (3,441)
hydrochloride hydrate

>  <CAS> (3,441)
86393-32-0

>  <URL> (3,441)
http://selleckchem.com/products/ciprofloxacin-hydrochloride-hydrate.html

$$$$
S5211 4-Aminosalicylic acid.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.1858    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1943    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    3.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2216    1.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3486    3.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    2.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,442)
3442

>  <Formula> (3,442)
C7H7NO3

>  <MolWeight> (3,442)
153.13538

>  <Cat> (3,442)
S5211

>  <Name> (3,442)
4-Aminosalicylic acid

>  <Synonyms> (3,442)
para-aminosalicylic acid, Aminosalicylic acid, 4-aminosalicylate

>  <Target> (3,442)
Anti-infection

>  <Form> (3,442)
free base

>  <CAS> (3,442)
65-49-6

>  <URL> (3,442)
http://selleckchem.com/products/4-aminosalicylic-acid.html

$$$$
S5212 Imidazolidinyl Urea.cdx
csChFnd80/03291913072D

 27 28  0  0  0  0  0  0  0  0999 V2000
    3.5537    2.3555    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2950    2.9025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090    0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7662    3.0555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936    1.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969    4.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    0.6747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522    0.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    2.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446    4.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1839    3.0537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    0.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030    2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6080    3.0456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8126    2.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0330    3.0547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8126    0.9593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2536    2.3500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.5056    2.8844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3999    0.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4068    1.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8157    4.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7119    0.6491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3583    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8004    1.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1531    4.6637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 22 24  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,443)
3443

>  <Formula> (3,443)
C11H16N8O8

>  <MolWeight> (3,443)
388.29354

>  <Cat> (3,443)
S5212

>  <Name> (3,443)
Imidazolidinyl Urea

>  <Synonyms> (3,443)
Imidurea

>  <Target> (3,443)
Anti-infection

>  <Form> (3,443)
free base

>  <CAS> (3,443)
39236-46-9

>  <URL> (3,443)
http://selleckchem.com/products/imidazolidinyl-urea.html

$$$$
INCB39110 (Itacitinib).cdx
csChFnd80/03291913072D

 40 45  0  0  0  0  0  0  0  0999 V2000
    0.0108    2.1093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529    0.2477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5845    1.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7704    2.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785    5.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562    6.3488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562    6.3596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    5.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9140    6.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6195    8.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616    8.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    9.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758   11.0889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1301    7.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0027    6.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    7.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0263    9.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6419    9.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2834    8.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1559    7.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7952    9.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6441    6.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5167    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9011    5.3183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4130    6.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0049    3.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3080    3.2951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4931    2.5039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2597    5.9966    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 15  1  0  0  0  0
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 19 20  1  0  0  0  0
 17 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 29  1  0  0  0  0
 32 36  1  0  0  0  0
 31 40  1  0  0  0  0
 20 21  3  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (3,444)
3444

>  <Formula> (3,444)
C26H23F4N9O

>  <MolWeight> (3,444)
553.5141328

>  <Cat> (3,444)
S7812

>  <Name> (3,444)
Itacitinib (INCB39110)

>  <Synonyms> (3,444)
N/A

>  <Target> (3,444)
JAK

>  <Form> (3,444)
free base

>  <CAS> (3,444)
1334298-90-6

>  <URL> (3,444)
http://selleckchem.com/produ-------------------cts/itacitinib-incb39110.html

$$$$
GDC-0810.cdx
csChFnd80/03291913072D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 30 13  1  0  0  0  0
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M  END
>  <Mol_ID> (3,445)
3445

>  <Formula> (3,445)
C26H20ClFN2O2

>  <MolWeight> (3,445)
446.9006032

>  <Cat> (3,445)
S7855

>  <Name> (3,445)
Brilanestrant (GDC-0810, ARN-810)

>  <Synonyms> (3,445)
N/A

>  <Target> (3,445)
Estrogen/progestogen Receptor

>  <Form> (3,445)
free base

>  <CAS> (3,445)
1365888-06-7

>  <URL> (3,445)
http://selleckchem.com/products/brilanestrant-gdc-0810-arn-810.html

$$$$
SR-18292.cdx
csChFnd80/03291913072D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,446)
3446

>  <Formula> (3,446)
C23H30N2O2

>  <MolWeight> (3,446)
366.4965

>  <Cat> (3,446)
S8528

>  <Name> (3,446)
SR-18292

>  <Synonyms> (3,446)
N/A

>  <Target> (3,446)
Others

>  <Form> (3,446)
free base

>  <CAS> (3,446)
2095432-55-4

>  <URL> (3,446)
http://selleckchem.com/products/sr-18292.html

$$$$
IWP-O1.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,447)
3447

>  <Formula> (3,447)
C26H20N6O

>  <MolWeight> (3,447)
432.4766

>  <Cat> (3,447)
S8645

>  <Name> (3,447)
IWP-O1

>  <Synonyms> (3,447)
N/A

>  <Target> (3,447)
Wnt/beta-catenin

>  <Form> (3,447)
free base

>  <CAS> (3,447)
2074607-48-8

>  <URL> (3,447)
http://selleckchem.com/products/iwp-O1.html

$$$$
S5039 Actarit.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,448)
3448

>  <Formula> (3,448)
C10H11NO3

>  <MolWeight> (3,448)
193.19924

>  <Cat> (3,448)
S5039

>  <Name> (3,448)
Actarit

>  <Synonyms> (3,448)
4-acetylaminophenylacetic acid

>  <Target> (3,448)
Immunology & Inflammation related

>  <Form> (3,448)
free base

>  <CAS> (3,448)
18699-02-0

>  <URL> (3,448)
http://selleckchem.com/products/actarit.html

$$$$
S5043 Benorylate.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,449)
3449

>  <Formula> (3,449)
C17H15NO5

>  <MolWeight> (3,449)
313.3047

>  <Cat> (3,449)
S5043

>  <Name> (3,449)
Benorylate
Benorylate

>  <Synonyms> (3,449)
Benorilate, Benoral, Benortan

>  <Target> (3,449)
Immunology & Inflammation related

>  <Form> (3,449)
free base

>  <CAS> (3,449)
5003-48-5

>  <URL> (3,449)
http://selleckchem.com/products/benorylate.html

$$$$
S5045 Nomilin.cdx
csChFnd80/03291913072D

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 30 31  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
>  <Mol_ID> (3,450)
3450

>  <Formula> (3,450)
C28H34O9

>  <MolWeight> (3,450)
514.56416

>  <Cat> (3,450)
S5045

>  <Name> (3,450)
Nomilin

>  <Synonyms> (3,450)
N/A

>  <Target> (3,450)
Others

>  <Form> (3,450)
free base

>  <CAS> (3,450)
1063-77-0

>  <URL> (3,450)
http://selleckchem.com/products/nomilin.html

$$$$
S5052 Granisetron.cdx
csChFnd80/03291913072D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.0219    3.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592    5.0199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8020    3.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468    3.3703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2415    1.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    1.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    3.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  2  3  1  0  0  0  0
  6  2  1  0  0  0  0
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  7  4  2  0  0  0  0
 10  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  5  2  0  0  0  0
 11  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 14  1  0  0  0  0
 20 22  1  1  0  0  0
 16 22  1  1  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,451)
3451

>  <Formula> (3,451)
C18H24N4O

>  <MolWeight> (3,451)
312.40936

>  <Cat> (3,451)
S5052

>  <Name> (3,451)
Granisetron

>  <Synonyms> (3,451)
Sancuso, Kevatril, Granisetronum, Sustol

>  <Target> (3,451)
5-HT Receptor

>  <CAS> (3,451)
109889-09-0

>  <URL> (3,451)
http://selleckchem.com/products/granisetron.html

$$$$
S5058 Revaprazan Hydrochloride.cdx
csChFnd80/03291913072D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0619    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    7.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603    4.9116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    7.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    6.3138    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4852    4.9095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    6.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    8.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    2.8106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    8.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    9.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4835    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9043    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    8.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1167    0.0027    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4839    0.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6777    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8963    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7025    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    4.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    6.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    7.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    9.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    8.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017    1.9133    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
 10  2  1  0  0  0  0
  4  3  1  0  0  0  0
 11  4  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
 16  5  1  0  0  0  0
  9  6  1  0  0  0  0
 22  6  1  0  0  0  0
  7  8  1  0  0  0  0
 24  8  1  0  0  0  0
 23  9  1  0  0  0  0
  9 12  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 12 13  1  0  0  0  0
 25 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19 14  2  0  0  0  0
 15 21  1  0  0  0  0
 17 15  1  0  0  0  0
 20 15  2  0  0  0  0
 21 18  2  0  0  0  0
 20 19  1  0  0  0  0
 26 23  2  0  0  0  0
 27 25  2  0  0  0  0
 27 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,452)
3452

>  <Formula> (3,452)
C22H24ClFN4

>  <MolWeight> (3,452)
398.9041632

>  <Cat> (3,452)
S5058

>  <Name> (3,452)
Revaprazan Hydrochloride

>  <Synonyms> (3,452)
YH1885

>  <Target> (3,452)
Proton Pump

>  <CAS> (3,452)
178307-42-1

>  <URL> (3,452)
http://selleckchem.com/products/revaprazan-hydrochloride.html

$$$$
S5074 Argatroban Monohydrate.cdx
csChFnd80/03291913072D

 36 37  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    5.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6373    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    9.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 14  1  0  0  0  0
 15 10  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  6  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  1  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <Mol_ID> (3,453)
3453

>  <Formula> (3,453)
C23H38N6O6S

>  <MolWeight> (3,453)
526.64942

>  <Cat> (3,453)
S5074

>  <Name> (3,453)
Argatroban Monohydrate

>  <Synonyms> (3,453)
Argatroban hydrate, Argipidine

>  <Target> (3,453)
Thrombin

>  <CAS> (3,453)
141396-28-3

>  <URL> (3,453)
http://selleckchem.com/products/argatroban-monohydrate.html

$$$$
S5075 Acotiamide.cdx
csChFnd80/03291913072D

 31 32  0  0  0  0  0  0  0  0999 V2000
   10.1260    3.2826    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2690    4.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9930    5.2514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0556    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7573    2.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670    4.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0958    5.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    3.2174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4850    5.3690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6938    4.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9098    5.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1192    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3328    5.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3328    6.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1152    7.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9181    6.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6866    3.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1101    8.8513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3199    9.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5428    7.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7577    6.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1119    3.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6429    3.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660    3.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 11 16  2  0  0  0  0
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 15 18  1  0  0  0  0
 20 21  1  0  0  0  0
 14 20  1  0  0  0  0
 12 22  1  0  0  0  0
  9 10  1  0  0  0  0
  2  9  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 26  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 25 29  1  0  0  0  0
 24 25  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,454)
3454

>  <Formula> (3,454)
C21H30N4O5S

>  <MolWeight> (3,454)
450.5517

>  <Cat> (3,454)
S5075

>  <Name> (3,454)
Acotiamide

>  <Synonyms> (3,454)
Acofide

>  <Target> (3,454)
AChR

>  <Form> (3,454)
free base

>  <CAS> (3,454)
185106-16-5

>  <URL> (3,454)
http://selleckchem.com/products/acotiamide.html

$$$$
S5079 Sitagliptin.cdx
csChFnd80/03291913072D

 28 30  0  0  0  0  0  0  0  0999 V2000
   13.4915    2.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1394    3.0969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1394    4.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5345    4.9120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9367    1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3819    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2640    1.7725    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6093    0.8821    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.2964    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
 22  6  1  0  0  0  0
 23  6  1  0  0  0  0
 24  6  1  0  0  0  0
  7 18  1  0  0  0  0
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 10  8  1  0  0  0  0
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 27 16  1  0  0  0  0
 19 21  1  0  0  0  0
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M  END
>  <Mol_ID> (3,455)
3455

>  <Formula> (3,455)
C16H15F6N5O

>  <MolWeight> (3,455)
407.3136192

>  <Cat> (3,455)
S5079

>  <Name> (3,455)
Sitagliptin

>  <Synonyms> (3,455)
MK-0431

>  <Target> (3,455)
DPP-4

>  <Form> (3,455)
free base

>  <CAS> (3,455)
486460-32-6

>  <URL> (3,455)
http://selleckchem.com/products/sitagliptin.html

$$$$
S5092 Febantel.cdx
csChFnd80/03291913072D

 31 32  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
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 18 24  2  0  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
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 25 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 31  2  0  0  0  0
 15  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,456)
3456

>  <Formula> (3,456)
C20H22N4O6S

>  <MolWeight> (3,456)
446.47688

>  <Cat> (3,456)
S5092

>  <Name> (3,456)
Febantel

>  <Synonyms> (3,456)
Rintal, Combotel, Oratel, Bay Vh 5757, Negabot Plus

>  <Target> (3,456)
Anti-infection

>  <Form> (3,456)
free base

>  <CAS> (3,456)
58306-30-2

>  <URL> (3,456)
http://selleckchem.com/products/febantel.html

$$$$
S5093 Rafoxanide.cdx
csChFnd80/03291913072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
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 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
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 15 17  2  0  0  0  0
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 18 20  1  0  0  0  0
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 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,457)
3457

>  <Formula> (3,457)
C19H11Cl2I2NO3

>  <MolWeight> (3,457)
626.01048

>  <Cat> (3,457)
S5093

>  <Name> (3,457)
Rafoxanide

>  <Synonyms> (3,457)
Disalan, Ranide, Flukanide, Bovanide

>  <Target> (3,457)
Anti-infection

>  <Form> (3,457)
free base

>  <CAS> (3,457)
22662-39-1

>  <URL> (3,457)
http://selleckchem.com/products/rafoxanide.html

$$$$
S5100 Pralidoxime Iodide.cdx
csChFnd80/03291913072D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4173    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    1.3798    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4173    3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091    1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    4.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    2.0747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    1.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477    0.2516    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,458)
3458

>  <Formula> (3,458)
C7H9IN2O

>  <MolWeight> (3,458)
264.06363

>  <Cat> (3,458)
S5100

>  <Name> (3,458)
Pralidoxime Iodide

>  <Synonyms> (3,458)
2-PAM

>  <Target> (3,458)
AChR

>  <Form> (3,458)
iodide salt

>  <CAS> (3,458)
94-63-3

>  <URL> (3,458)
http://selleckchem.com/products/pralidoxime-lodide.html

$$$$
S5214 Imidocarb dipropionate.cdx
csChFnd80/03291913072D

 36 37  0  0  0  0  0  0  0  0999 V2000
    7.0655    4.7241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7028    5.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    4.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    5.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    6.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    7.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    6.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    4.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4864    3.3317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 22 26  1  0  0  0  0
 18 22  1  0  0  0  0
  1 16  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (3,459)
3459

>  <Formula> (3,459)
C25H32N6O5

>  <MolWeight> (3,459)
496.55878

>  <Cat> (3,459)
S5214

>  <Name> (3,459)
Imidocarb dipropionate

>  <Synonyms> (3,459)
N/A

>  <Target> (3,459)
Anti-infection

>  <Form> (3,459)
dipropionate

>  <CAS> (3,459)
55750-06-6

>  <URL> (3,459)
http://selleckchem.com/products/Imidocarb-dipropionate.html

$$$$
S5220 D-Pantethine.cdx
csChFnd80/03291913072D

 36 35  0  0  0  0  0  0  0  0999 V2000
   26.3487    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.1363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3487    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9238    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1363    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2611    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7736    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8611    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6611    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4990    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0741    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2865    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4368    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2244    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  1  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (3,460)
3460

>  <Formula> (3,460)
C22H42N4O8S2

>  <MolWeight> (3,460)
554.72088

>  <Cat> (3,460)
S5220

>  <Name> (3,460)
D-Pantethine

>  <Synonyms> (3,460)
Bis-pantethine, Pantetina, Pantomin, Pantosin

>  <Target> (3,460)
Vitamin

>  <Form> (3,460)
free base

>  <CAS> (3,460)
16816-67-4

>  <URL> (3,460)
http://selleckchem.com/products/d-pantethine.html

$$$$
S5236 ¦Â-Estradiol 17-Acetate.cdx
csChFnd80/03291913072D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.3484    2.7998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3855    4.1997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1159    2.1114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6785    2.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6970    4.6322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1159    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6786    5.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    2.7998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1159    0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4969    3.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1482    5.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    4.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4783    6.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067    0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9482    7.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4366    5.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2510    0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3855    1.4183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159    3.5485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    1.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  1  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  6  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,461)
3461

>  <Formula> (3,461)
C20H26O3

>  <MolWeight> (3,461)
314.41864

>  <Cat> (3,461)
S5236

>  <Name> (3,461)
¦Â-Estradiol 17-Acetate

>  <Synonyms> (3,461)
N/A

>  <Target> (3,461)
Others

>  <Form> (3,461)
free base

>  <CAS> (3,461)
1743-60-8

>  <URL> (3,461)
http://selleckchem.com/products/beta-estradiol-17-acetate.html

$$$$
S5249 Coptisine chloride.cdx
csChFnd80/03291913072D

 25 29  0  0  0  0  0  0  0  0999 V2000
    5.7918    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    2.1001    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7918    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    0.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7607    4.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7607    6.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5835    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5867    1.4888    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,462)
3462

>  <Formula> (3,462)
C19H14ClNO4

>  <MolWeight> (3,462)
355.77176

>  <Cat> (3,462)
S5249

>  <Name> (3,462)
Coptisine chloride

>  <Synonyms> (3,462)
Q-100696, NSC-119754

>  <Target> (3,462)
Others

>  <Form> (3,462)
chloride 

>  <CAS> (3,462)
6020-18-4

>  <URL> (3,462)
http://selleckchem.com/products/coptisine-chloride.html

$$$$
S5304 2-Acetylphenothiazine.cdx
csChFnd80/03291913072D

 17 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
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  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,463)
3463

>  <Formula> (3,463)
C14H11NOS

>  <MolWeight> (3,463)
241.30824

>  <Cat> (3,463)
S5304

>  <Name> (3,463)
2-Acetylphenothiazine (ML171)

>  <Synonyms> (3,463)
2-APT

>  <Target> (3,463)
NADPH-oxidase

>  <Form> (3,463)
free base

>  <CAS> (3,463)
6631-94-3

>  <URL> (3,463)
http://selleckchem.com/products/2-acetylphenothiazine-ml171.html

$$$$
S5305 2-Bromo-N-carbamoyl-3-methylbutanamide.cdx
csChFnd80/03291913072D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
>  <Mol_ID> (3,464)
3464

>  <Formula> (3,464)
C6H11BrN2O2

>  <MolWeight> (3,464)
223.06774

>  <Cat> (3,464)
S5305

>  <Name> (3,464)
Bromisoval

>  <Synonyms> (3,464)
bromovalerylurea, Isobromyl, Bromaral, BRN 1773255, 2-Bromo-N-carbamoyl-3-methylbutanamide

>  <Target> (3,464)
Others

>  <Form> (3,464)
free base

>  <CAS> (3,464)
496-67-3

>  <URL> (3,464)
http://selleckchem.com/products/bromisoval.html

$$$$
S5309 Propyphenazone.cdx
csChFnd80/03291913072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.2068    2.4611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068    2.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072    3.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145    1.3301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076    3.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    1.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3473    3.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689    4.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3540    1.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076    3.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    1.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4779    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875    0.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583    3.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3280    5.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,465)
3465

>  <Formula> (3,465)
C14H18N2O

>  <MolWeight> (3,465)
230.30552

>  <Cat> (3,465)
S5309

>  <Name> (3,465)
Propyphenazone (4-Isopropylantipyrine)

>  <Synonyms> (3,465)
Isopropylantipyrine, Isopropyrine

>  <Target> (3,465)
Others

>  <Form> (3,465)
free base

>  <CAS> (3,465)
479-92-5

>  <URL> (3,465)
http://selleckchem.com/products/propyphenazone.html

$$$$
BGB-3111.cdx
csChFnd80/03291913072D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.7440    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7440    2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9565    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1689    2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1689    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9565    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5316    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3813    1.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5938    2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8062    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0187    2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0187    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8062    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5938    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3853    6.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0159    6.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159    5.2622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2526    4.2218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4464    7.7536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4257    7.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1346    8.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7571    6.6877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    5.1159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.1389    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    3.6906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  7  2  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 17  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <Mol_ID> (3,466)
3466

>  <Formula> (3,466)
C24H25N5O3

>  <MolWeight> (3,466)
431.487

>  <Cat> (3,466)
S8542

>  <Name> (3,466)
Btk inhibitor 2

>  <Synonyms> (3,466)
N/A

>  <Target> (3,466)
BTK

>  <Form> (3,466)
free base

>  <CAS> (3,466)
1558036-85-3

>  <URL> (3,466)
http://selleckchem.com/products/btk-inhibitor-2.html

$$$$
kira6.cdx
csChFnd80/03291913072D

 38 42  0  0  0  0  0  0  0  0999 V2000
    8.4870    8.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.1660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.2660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3400    5.3656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 30 34  1  0  0  0  0
 28 35  1  0  0  0  0
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 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (3,467)
3467

>  <Formula> (3,467)
C28H25F3N6O

>  <MolWeight> (3,467)
518.5329096

>  <Cat> (3,467)
S8658

>  <Name> (3,467)
kira6

>  <Synonyms> (3,467)
N/A

>  <Target> (3,467)
Others

>  <CAS> (3,467)
1589527-65-0

>  <URL> (3,467)
http://selleckchem.com/products/kira6.html

$$$$
S4827 Manganese chloride.cdx
csChFnd80/03291913072D

  3  2  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 Mn  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
>  <Mol_ID> (3,468)
3468

>  <Formula> (3,468)
Cl2Mn

>  <MolWeight> (3,468)
125.844049

>  <Cat> (3,468)
S4827

>  <Name> (3,468)
Manganese chloride

>  <Synonyms> (3,468)
N/A

>  <Target> (3,468)
Others

>  <Form> (3,468)
free base

>  <CAS> (3,468)
2145076

>  <URL> (3,468)
http://selleckchem.com/products/manganese-chloride.html

$$$$
S4851 Tafluprost.cdx
csChFnd80/03291913072D

 34 35  0  0  0  0  0  0  0  0999 V2000
    2.1424    2.2755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3400    1.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 25  1  0  0  0  0
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 32 30  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <Mol_ID> (3,469)
3469

>  <Formula> (3,469)
C25H34F2O5

>  <MolWeight> (3,469)
452.5312664

>  <Cat> (3,469)
S4851

>  <Name> (3,469)
Tafluprost

>  <Synonyms> (3,469)
AFP-168

>  <Target> (3,469)
Others

>  <CAS> (3,469)
209860-87-7

>  <URL> (3,469)
http://selleckchem.com/products/tafluprost.html

$$$$
Skp2 inhibitor C1 (SKPin C1).cdx
csChFnd80/03291913072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.9401    3.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,470)
3470

>  <Formula> (3,470)
C18H13BrN2O4S2

>  <MolWeight> (3,470)
465.34082

>  <Cat> (3,470)
S8652

>  <Name> (3,470)
Skp2 inhibitor C1 (SKPin C1)

>  <Synonyms> (3,470)
N/A

>  <Target> (3,470)
CDK

>  <CAS> (3,470)
432001-69-9

>  <URL> (3,470)
http://selleckchem.com/products/skp2-inhibitor-c1-skpin-c1.html

$$$$
SNS-314.cdx
csChFnd80/03291913072D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.1148    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    2.4623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9519    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2309    4.3233    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1677    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4677    6.5761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0983    6.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5552    5.2179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1226    3.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5101    3.7975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3026    2.8146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3560    4.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7446    4.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5934    5.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0536    7.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6650    7.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8162    6.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9771    5.6641    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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M  END
>  <Mol_ID> (3,471)
3471

>  <Formula> (3,471)
C18H15ClN6OS2

>  <MolWeight> (3,471)
430.9343

>  <Cat> (3,471)
S8699

>  <Name> (3,471)
SNS-314 Mesylate

>  <Synonyms> (3,471)
N/A

>  <Target> (3,471)
Aurora Kinase

>  <CAS> (3,471)
1057249-41-8

>  <URL> (3,471)
http://selleckchem.com/products/sns-314.html

$$$$
DIPRIVAN (propofol).cdx
csChFnd80/03291913072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,472)
3472

>  <Formula> (3,472)
C12H18O

>  <MolWeight> (3,472)
178.27072

>  <Cat> (3,472)
S2023

>  <Name> (3,472)
Propofol

>  <Synonyms> (3,472)
N/A

>  <Target> (3,472)
GABA Receptor

>  <CAS> (3,472)
2078-54-8

>  <URL> (3,472)
http://selleckchem.com/products/propofol-diprivan.html

$$$$
S4862 Squalene.cdx
csChFnd80/03291913072D

 30 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0363    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2487    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.6736    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (3,473)
3473

>  <Formula> (3,473)
C30H50

>  <MolWeight> (3,473)
410.718

>  <Cat> (3,473)
S4862

>  <Name> (3,473)
Squalene

>  <Synonyms> (3,473)
Spinacene, Supraene, trans-Squalene

>  <Target> (3,473)
Others

>  <Form> (3,473)
free base

>  <CAS> (3,473)
 111-02-4

>  <URL> (3,473)
http://selleckchem.com/products/squalene.html

$$$$
S4941 Farnesol.cdx
csChFnd80/03291913072D

 16 15  0  0  0  0  0  0  0  0999 V2000
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
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  3  5  1  0  0  0  0
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M  END
>  <Mol_ID> (3,474)
3474

>  <Formula> (3,474)
C15H26O

>  <MolWeight> (3,474)
222.36634

>  <Cat> (3,474)
S4941

>  <Name> (3,474)
Farnesol

>  <Synonyms> (3,474)
N/A

>  <Target> (3,474)
Others

>  <Form> (3,474)
free base

>  <CAS> (3,474)
4602-84-0

>  <URL> (3,474)
http://selleckchem.com/products/farnesol.html

$$$$
S4949 Nonanoic acid.cdx
csChFnd80/03291913072D

 11 10  0  0  0  0  0  0  0  0999 V2000
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    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,475)
3475

>  <Formula> (3,475)
C9H18O2

>  <MolWeight> (3,475)
158.23802

>  <Cat> (3,475)
s4949

>  <Name> (3,475)
Nonanoic acid

>  <Synonyms> (3,475)
pelargonic acid, Nonoic acid

>  <Target> (3,475)
Others

>  <Form> (3,475)
free base

>  <CAS> (3,475)
112-05-0

>  <URL> (3,475)
http://selleckchem.com/products/nonanoic-acid.html

$$$$
S4957 Linalool.cdx
csChFnd80/03291913072D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,476)
3476

>  <Formula> (3,476)
C10H18O

>  <MolWeight> (3,476)
154.24932

>  <Cat> (3,476)
S4957

>  <Name> (3,476)
Linalool

>  <Synonyms> (3,476)
Phantol

>  <Target> (3,476)
NMDAR

>  <Form> (3,476)
free base

>  <CAS> (3,476)
78-70-6

>  <URL> (3,476)
http://selleckchem.com/products/linalool.html

$$$$
S4960 Jasmone.cdx
csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,477)
3477

>  <Formula> (3,477)
C11H16O

>  <MolWeight> (3,477)
164.24414

>  <Cat> (3,477)
S4960

>  <Name> (3,477)
Jasmone

>  <Synonyms> (3,477)
N/A

>  <Target> (3,477)
Others

>  <CAS> (3,477)
488-10-8

>  <URL> (3,477)
http://selleckchem.com/products/jasmone.html

$$$$
S4970 Nerol.cdx
csChFnd80/03291913072D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,478)
3478

>  <Formula> (3,478)
C10H18O

>  <MolWeight> (3,478)
154.24932

>  <Cat> (3,478)
S4970

>  <Name> (3,478)
Nerol

>  <Synonyms> (3,478)
Cis-Geraniol, Neryl alcohol

>  <Target> (3,478)
Others

>  <Form> (3,478)
free base

>  <CAS> (3,478)
106-25-2

>  <URL> (3,478)
http://selleckchem.com/products/nerol.html

$$$$
S5123 Dihydrocholesterol.cdx
csChFnd80/03291913072D

 33 36  0  0  0  0  0  0  0  0999 V2000
    7.2663    3.5100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0583    2.8129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2663    4.8923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5766    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    3.5100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0583    1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5766    5.3252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0583    5.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3759    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    2.8129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8442    4.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0394    6.6655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6302    1.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4222    3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3975    6.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1077    7.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    2.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3112    5.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    1.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6755    6.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5771    5.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1023    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9653    5.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0492    4.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    6.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    2.0765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.0765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9766    5.3252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 32  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 29  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 30  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 31  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  1  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 19  1  0  0  0  0
 14 28  1  6  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  7 33  1  6  0  0  0
M  END
>  <Mol_ID> (3,479)
3479

>  <Formula> (3,479)
C27H48O

>  <MolWeight> (3,479)
388.66942

>  <Cat> (3,479)
S5123

>  <Name> (3,479)
Dihydrocholesterol

>  <Synonyms> (3,479)
Beta-Cholestanol, Zymostanol, 5alpha-Cholestanol

>  <Target> (3,479)
Others

>  <Form> (3,479)
free base

>  <CAS> (3,479)
80-97-7

>  <URL> (3,479)
http://selleckchem.com/products/dihydrocholesterol.html

$$$$
BMS-935177.cdx
csChFnd80/03291913072D

 38 43  0  0  0  0  0  0  0  0999 V2000
    6.3314    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3314    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5438    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5438    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999    8.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999    6.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    7.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    5.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305    5.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    4.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    7.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5438   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5438    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3314    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3314    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5438    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9687    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9687    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9687    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1811    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3935    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3935    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1811    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6060    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8184    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8184    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6060    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1811    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3314   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 32 37  2  0  0  0  0
 18 38  2  0  0  0  0
M  END
>  <Mol_ID> (3,480)
3480

>  <Formula> (3,480)
C31H26N4O3

>  <MolWeight> (3,480)
502.56314

>  <Cat> (3,480)
S8348

>  <Name> (3,480)
BMS-935177

>  <Synonyms> (3,480)
N/A

>  <Target> (3,480)
BTK,Trk receptor,c-RET

>  <Form> (3,480)
free base

>  <CAS> (3,480)
1231889-53-4

>  <URL> (3,480)
http://selleckchem.com/products/bms-935177.html

$$$$
KPT-9274.cdx
csChFnd80/03291913072D

 45 50  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2277    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3277    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4277    9.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,481)
3481

>  <Formula> (3,481)
C35H29F3N4O3

>  <MolWeight> (3,481)
610.6249696

>  <Cat> (3,481)
S8444

>  <Name> (3,481)
KPT-9274

>  <Synonyms> (3,481)
N/A

>  <Target> (3,481)
NAMPT,PAK

>  <Form> (3,481)
free base

>  <CAS> (3,481)
1643913-93-2

>  <URL> (3,481)
http://selleckchem.com/products/kpt-9274.html

$$$$

csChFnd80/03291913072D

  1  0  0  0  0  0  0  0  0  0999 V2000
    0.2500   -9.3000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (3,482)
3482

>  <Formula> (3,482)
R

>  <Cat> (3,482)
S4820

>  <Name> (3,482)
Diastase

>  <Synonyms> (3,482)
N/A

>  <Target> (3,482)
Others

>  <CAS> (3,482)
9000-92-4

>  <URL> (3,482)
http://selleckchem.com/products/diastase.html

$$$$
S4828 Sodium carbonate.cdx
csChFnd80/03291913072D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  6  2  0  0  0  0
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M  END
>  <Mol_ID> (3,483)
3483

>  <Formula> (3,483)
CNa2O3

>  <MolWeight> (3,483)
105.98844

>  <Cat> (3,483)
S4828

>  <Name> (3,483)
Sodium carbonate

>  <Synonyms> (3,483)
Disodium carbonate, Soda Ash, Carbonic acid disodium salt

>  <Target> (3,483)
Others

>  <CAS> (3,483)
497-19-8

>  <URL> (3,483)
http://selleckchem.com/products/sodium-carbonate.html

$$$$
S4841 Laurocapram.cdx
csChFnd80/03291913072D

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    0.0000    3.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,484)
3484

>  <Formula> (3,484)
C18H35NO

>  <MolWeight> (3,484)
281.4766

>  <Cat> (3,484)
S4841

>  <Name> (3,484)
Laurocapram

>  <Synonyms> (3,484)
N-Dodecylcaprolactam, Azone, N-0252, N-Lauryl caprolactam, Tranzone

>  <Target> (3,484)
Others

>  <Form> (3,484)
free base

>  <CAS> (3,484)
59227-89-3

>  <URL> (3,484)
http://selleckchem.com/products/laurocapram.html

$$$$
S4872 Titanium tetrafluoride.cdx
csChFnd80/03291913072D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.4000    0.0000 Ti  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (3,485)
3485

>  <Formula> (3,485)
F4Ti

>  <MolWeight> (3,485)
123.8606128

>  <Cat> (3,485)
S4872

>  <Name> (3,485)
Titanium tetrafluoride

>  <Synonyms> (3,485)
N/A

>  <Target> (3,485)
Others

>  <Form> (3,485)
salt

>  <CAS> (3,485)
7783-63-3

>  <URL> (3,485)
http://selleckchem.com/products/titanium-tetrafluoride.html

$$$$
S4962 Agmatine sulfate.cdx
csChFnd80/03291913072D

 14 12  0  0  0  0  0  0  0  0999 V2000
    6.1832    0.9899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933    1.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1732    1.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.0348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,486)
3486

>  <Formula> (3,486)
C5H16N4O4S

>  <MolWeight> (3,486)
228.26994

>  <Cat> (3,486)
S4962

>  <Name> (3,486)
Agmatine sulfate

>  <Synonyms> (3,486)
N/A

>  <Target> (3,486)
NOS

>  <CAS> (3,486)
2482-00-0

>  <URL> (3,486)
http://selleckchem.com/products/agmatine-sulfate.html

$$$$
Asciminib(ABL001).cdx
csChFnd80/03291913072D

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1639417-53-0

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STAT

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1654725-02-6

>  <URL> (3,490)
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    8.4664    6.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039    0.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  0  0  0  0
 28 33  2  0  0  0  0
 29 34  1  0  0  0  0
 29 35  2  0  0  0  0
 29 36  2  0  0  0  0
 30 31  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  2  0  0  0  0
 32 39  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 41 44  2  0  0  0  0
 41 45  1  0  0  0  0
 42 46  2  0  0  0  0
 42 47  1  0  0  0  0
 43 48  1  0  0  0  0
 44 46  1  0  0  0  0
 44 49  1  0  0  0  0
 45 50  1  0  0  0  0
 46 51  1  0  0  0  0
 47 52  2  0  0  0  0
 48 53  1  0  0  0  0
 48 54  2  0  0  0  0
 49 55  1  0  0  0  0
 50 55  1  0  0  0  0
 51 56  2  0  0  0  0
 52 56  1  0  0  0  0
 53 57  2  0  0  0  0
 54 58  1  0  0  0  0
 55 59  1  0  0  0  0
 57 60  1  0  0  0  0
 58 60  2  0  0  0  0
M  END
>  <Mol_ID> (3,491)
3491

>  <Formula> (3,491)
C48H48N4O6S2

>  <MolWeight> (3,491)
841.04792

>  <Cat> (3,491)
S5018

>  <Name> (3,491)
Mebhydrolin napadisylate

>  <Synonyms> (3,491)
Diazoline, Diazolin, Incidal, Omeril

>  <Target> (3,491)
Histamine Receptor

>  <Form> (3,491)
salt

>  <CAS> (3,491)
6153-33-9

>  <URL> (3,491)
http://selleckchem.com/products/mebhydrolin-napadisylate.html

$$$$
S5027 Mebeverine Hydrochloride.cdx
csChFnd80/03291913072D

 32 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2374    2.2024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (3,492)
3492

>  <Formula> (3,492)
C25H36ClNO5

>  <MolWeight> (3,492)
466.01004

>  <Cat> (3,492)
S5027

>  <Name> (3,492)
Mebeverine Hydrochloride

>  <Synonyms> (3,492)
Duspatalin Hydrochloride, Duspatal Hydrochloride, Colofac Hydrochloride

>  <Target> (3,492)
Others

>  <Form> (3,492)
hydrochloride 

>  <CAS> (3,492)
 2753-45-9

>  <URL> (3,492)
http://selleckchem.com/products/mebeverine-hydrochlo.html

$$$$
S5028 Dalfampridine4-Aminopyridine.cdx
csChFnd80/03291913072D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.1993    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    2.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993    4.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    0.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (3,493)
3493

>  <Formula> (3,493)
C5H6N2

>  <MolWeight> (3,493)
94.11454

>  <Cat> (3,493)
S5028

>  <Name> (3,493)
4-Aminopyridine

>  <Synonyms> (3,493)
fampridine, dalfampridine

>  <Target> (3,493)
Potassium Channel

>  <Form> (3,493)
free base

>  <CAS> (3,493)
504-24-5

>  <URL> (3,493)
http://selleckchem.com/products/aminopyridine.html

$$$$
S4972 Choline Glycerophosphate.cdx
csChFnd80/03291913072D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.0541    1.0518    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    7.1558    1.8806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9380    1.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976    0.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9765    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4494    1.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313    1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5752    2.1877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5145    2.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8738    1.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3898    3.5840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    1.6866    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.9945    2.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507    2.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    0.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  6  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,494)
3494

>  <Formula> (3,494)
C8H20NO6P

>  <MolWeight> (3,494)
257.221261

>  <Cat> (3,494)
S4972

>  <Name> (3,494)
Choline Glycerophosphate

>  <Synonyms> (3,494)
Glycerophosphorylcholine

>  <Target> (3,494)
Others

>  <CAS> (3,494)
28319-77-9

>  <URL> (3,494)
http://selleckchem.com/products/choline-glycerophosphate.html

$$$$
S5029 Etofylline.cdx
csChFnd80/03291913072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6381    3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9691    3.9356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718    1.6704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7933    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001    5.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    3.4986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7692    5.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    1.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1299    6.9131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,495)
3495

>  <Formula> (3,495)
C9H12N4O3

>  <MolWeight> (3,495)
224.21658

>  <Cat> (3,495)
S5029

>  <Name> (3,495)
Etofylline

>  <Synonyms> (3,495)
Aethophyllinum, Cordalin, Oxyphylline

>  <Target> (3,495)
Others

>  <CAS> (3,495)
 519-37-9

>  <URL> (3,495)
http://selleckchem.com/products/etofylline.html

$$$$
S5032 Mephenesin.cdx
csChFnd80/03291913072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    2.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0408    2.8010    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2801    2.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0408    4.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4608    2.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,496)
3496

>  <Formula> (3,496)
C10H14O3

>  <MolWeight> (3,496)
182.21636

>  <Cat> (3,496)
S5032

>  <Name> (3,496)
Mephenesin

>  <Synonyms> (3,496)
Decontractyl, Cresoxydiol, Memphenesin, Mephedan

>  <Target> (3,496)
NMDAR

>  <Form> (3,496)
free base

>  <CAS> (3,496)
59-47-2

>  <URL> (3,496)
http://selleckchem.com/products/mephenesin.html

$$$$
S5034 Melitracen hydrochloride.cdx
csChFnd80/03291913072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4285    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    4.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    5.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    6.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369    0.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    5.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    6.1203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7185    4.0991    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,497)
3497

>  <Formula> (3,497)
C21H26ClN

>  <MolWeight> (3,497)
327.89084

>  <Cat> (3,497)
S5034

>  <Name> (3,497)
Melitracen hydrochloride

>  <Synonyms> (3,497)
Thymeol hydrochloride

>  <Target> (3,497)
Dopamine Receptor

>  <Form> (3,497)
hydrochloride 

>  <CAS> (3,497)
10563-70-9

>  <URL> (3,497)
http://selleckchem.com/products/melitracen-hydrochloride.html

$$$$
S5042 Bevantolol hydrochloride.cdx
csChFnd80/03291913072D

 26 26  0  0  0  0  0  0  0  0999 V2000
   15.6701    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6701    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4757    0.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8564    0.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4757    2.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2478    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0533    2.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
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 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Mol_ID> (3,498)
3498

>  <Formula> (3,498)
C20H28ClNO4

>  <MolWeight> (3,498)
381.89362

>  <Cat> (3,498)
S5042

>  <Name> (3,498)
Bevantolol hydrochloride

>  <Synonyms> (3,498)
NC-1400 hydrochloride

>  <Target> (3,498)
Adrenergic Receptor

>  <Form> (3,498)
hydrochloride 

>  <CAS> (3,498)
42864-78-8

>  <URL> (3,498)
http://selleckchem.com/products/bevantolol-hydrochloride.html

$$$$
S5044 Isoxepac.cdx
csChFnd80/03291913072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.1901    2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4854    3.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5529    4.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6116    2.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5758    1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031    4.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8666    2.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    3.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2656    1.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 10 12  1  0  0  0  0
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 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
M  END
>  <Mol_ID> (3,499)
3499

>  <Formula> (3,499)
C16H12O4

>  <MolWeight> (3,499)
268.26408

>  <Cat> (3,499)
S5044

>  <Name> (3,499)
Isoxepac

>  <Synonyms> (3,499)
N/A

>  <Target> (3,499)
Immunology & Inflammation related

>  <Form> (3,499)
free base

>  <CAS> (3,499)
55453-87-7

>  <URL> (3,499)
http://selleckchem.com/products/isoxepac.html

$$$$
S5046 Clonixin.cdx
csChFnd80/03291913072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,500)
3500

>  <Formula> (3,500)
C13H11ClN2O2

>  <MolWeight> (3,500)
262.69164

>  <Cat> (3,500)
S5046

>  <Name> (3,500)
Clonixin

>  <Synonyms> (3,500)
Clonixic acid

>  <Target> (3,500)
Immunology & Inflammation related

>  <Form> (3,500)
free base

>  <CAS> (3,500)
 17737-65-4

>  <URL> (3,500)
http://selleckchem.com/products/clonixin.html

$$$$
PHTPP.cdx
csChFnd80/03291913072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3544    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,501)
3501

>  <Formula> (3,501)
C20H11F6N3O

>  <MolWeight> (3,501)
423.3112592

>  <Cat> (3,501)
S8686

>  <Name> (3,501)
PHTPP

>  <Synonyms> (3,501)
N/A

>  <Target> (3,501)
Estrogen/progestogen Receptor

>  <Form> (3,501)
free base

>  <CAS> (3,501)
805239-56-9

>  <URL> (3,501)
http://selleckchem.com/products/phtpp.html

$$$$
RAF709.cdx
csChFnd80/03291913072D

 39 43  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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1628838-42-5

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877636-42-5

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http://selleckchem.com/products/ml221.html

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120014-06-4

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http://selleckchem.com/products/donepezil.html

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60925-61-3

>  <URL> (3,505)
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    8.4868    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  2  0  0  0  0
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 19 31  1  0  0  0  0
 15 32  1  0  0  0  0
  3 13  1  0  0  0  0
  2 33  1  0  0  0  0
M  END
>  <Mol_ID> (3,506)
3506

>  <Formula> (3,506)
C31H40O2

>  <MolWeight> (3,506)
444.6481

>  <Cat> (3,506)
S5082

>  <Name> (3,506)
 Vitamin K2

>  <Synonyms> (3,506)
menaquinone

>  <Target> (3,506)
Vitamin

>  <Form> (3,506)
free base

>  <CAS> (3,506)
863-61-6

>  <URL> (3,506)
http://selleckchem.com/products/vitamin-k2.html

$$$$
S5088 Labetalone hydrochloride.cdx
csChFnd80/03291913072D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4294    2.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  3  1  0  0  0  0
  6  4  1  0  0  0  0
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 12  5  1  0  0  0  0
 14  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  6  2  0  0  0  0
 10  8  1  0  0  0  0
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M  END
>  <Mol_ID> (3,507)
3507

>  <Formula> (3,507)
C19H23ClN2O3

>  <MolWeight> (3,507)
362.85052

>  <Cat> (3,507)
S5088

>  <Name> (3,507)
Labetalone hydrochloride

>  <Synonyms> (3,507)
Benzoic amide

>  <Target> (3,507)
Adrenergic Receptor

>  <Form> (3,507)
hydrochloride 

>  <CAS> (3,507)
96441-14-4

>  <URL> (3,507)
http://selleckchem.com/products/labetalone-hydrochloride.html

$$$$
S5222 Coluracetam.cdx
csChFnd80/03291913072D

 25 28  0  0  0  0  0  0  0  0999 V2000
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    7.0454    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,508)
3508

>  <Formula> (3,508)
C19H23N3O3

>  <MolWeight> (3,508)
341.40422

>  <Cat> (3,508)
S5222

>  <Name> (3,508)
Coluracetam

>  <Synonyms> (3,508)
MKC-231, BCI-540

>  <Target> (3,508)
Others

>  <Form> (3,508)
free base

>  <CAS> (3,508)
135463-81-9

>  <URL> (3,508)
http://selleckchem.com/products/coluracetam.html

$$$$
S5302 6-Methoxy-2-naphthoic acid.cdx
csChFnd80/03291913072D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8416    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0532    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260    2.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,509)
3509

>  <Formula> (3,509)
C12H10O3

>  <MolWeight> (3,509)
202.206

>  <Cat> (3,509)
S5302

>  <Name> (3,509)
6-Methoxy-2-naphthoic acid

>  <Synonyms> (3,509)
6-Methoxy-2-naphthalenecarboxylic acid

>  <Target> (3,509)
NMDAR

>  <Form> (3,509)
free base

>  <CAS> (3,509)
2471-70-7

>  <URL> (3,509)
http://selleckchem.com/products/6-methoxy-2-naphthoic-acid.html

$$$$
S5306 Forchlorfenuron.cdx
csChFnd80/03291913072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.0621    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,510)
3510

>  <Formula> (3,510)
C12H10ClN3O

>  <MolWeight> (3,510)
247.6803

>  <Cat> (3,510)
S5306

>  <Name> (3,510)
 Forchlorfenuron

>  <Synonyms> (3,510)
N/A

>  <Target> (3,510)
Others

>  <Form> (3,510)
free base

>  <CAS> (3,510)
68157-60-8

>  <URL> (3,510)
http://selleckchem.com/products/forchlorfenuron.html

$$$$
S5307 2'-deoxy-2'-fluoro-2'-C-methyluridine.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,511)
3511

>  <Formula> (3,511)
C10H13FN2O5

>  <MolWeight> (3,511)
260.2190232

>  <Cat> (3,511)
S5307

>  <Name> (3,511)
2'-deoxy-2'-fluoro-2'-C-methyluridine

>  <Synonyms> (3,511)
2'-deoxy-2'-fluoro-2'-C-methyluridine

>  <Target> (3,511)
HCV Protease

>  <Form> (3,511)
free base

>  <CAS> (3,511)
863329-66-2

>  <URL> (3,511)
http://selleckchem.com/products/psi-6206-ro-2433-gs-331007.html

$$$$
S5403 Ombitasvir(ABT-267).cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,512)
3512

>  <Formula> (3,512)
C50H67N7O8

>  <MolWeight> (3,512)
894.10908

>  <Cat> (3,512)
S5403

>  <Name> (3,512)
Ombitasvir(ABT-267)

>  <Synonyms> (3,512)
N/A

>  <Target> (3,512)
HCV Protease

>  <Form> (3,512)
free base

>  <CAS> (3,512)
1258226-87-7

>  <URL> (3,512)
http://selleckchem.com/products/ombitasvir-abt-267.html

$$$$
S5404 Paritaprevir(ABT-450).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,513)
3513

>  <Formula> (3,513)
C40H43N7O7S

>  <MolWeight> (3,513)
765.87712

>  <Cat> (3,513)
S5404

>  <Name> (3,513)
Paritaprevir(ABT-450)

>  <Synonyms> (3,513)
N/A

>  <Target> (3,513)
HCV Protease

>  <Form> (3,513)
free base

>  <CAS> (3,513)
1216941-48-8

>  <URL> (3,513)
http://selleckchem.com/products/paritaprevir-abt-450.html

$$$$
Cu-CPT22.cdx
csChFnd80/03291913072D

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   10.8593    0.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2402    1.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1305    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5113    0.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
  6 15  1  0  0  0  0
  5 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 14 20  2  0  0  0  0
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 23 24  1  0  0  0  0
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M  END
>  <Mol_ID> (3,514)
3514

>  <Formula> (3,514)
C19H22O7

>  <MolWeight> (3,514)
362.37378

>  <Cat> (3,514)
S8677

>  <Name> (3,514)
Cu-CPT22

>  <Synonyms> (3,514)
N/A

>  <Target> (3,514)
TLR

>  <Form> (3,514)
free base

>  <CAS> (3,514)
1416324-85-0

>  <URL> (3,514)
http://selleckchem.com/products/cu-cpt22.html

$$$$
S1151 Ibutamoren mesylate.cdx
csChFnd80/03291913072D

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 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
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 29 33  1  0  0  0  0
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 33 35  2  0  0  0  0
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 38 39  1  0  0  0  0
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 38 41  2  0  0  0  0
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M  END
>  <Mol_ID> (3,515)
3515

>  <Formula> (3,515)
C28H40N4O8S2

>  <MolWeight> (3,515)
624.7692

>  <Cat> (3,515)
S1151

>  <Name> (3,515)
Ibutamoren mesylate

>  <Form> (3,515)
mesylate

>  <CAS> (3,515)
159752-10-0

$$$$
S3880 Schisantherin A.cdx
csChFnd80/03291913072D

 39 43  0  0  0  0  0  0  0  0999 V2000
    5.3900    4.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001    4.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4003    3.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542    6.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898    3.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4003    2.3949    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7595    4.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1337    6.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    7.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    4.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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M  END
>  <Mol_ID> (3,516)
3516

>  <Formula> (3,516)
C30H32O9

>  <MolWeight> (3,516)
536.56968

>  <Cat> (3,516)
S3880

>  <Name> (3,516)
Schisantherin A

>  <Synonyms> (3,516)
Gomisin C, Schisanwilsonin H, Arisanschinin K

>  <Target> (3,516)
OX Receptor

>  <Form> (3,516)
free base

>  <CAS> (3,516)
58546-56-8

>  <URL> (3,516)
http://selleckchem.com/products/schisantherin-a.html

$$$$
S5035 6-AMinopenicillanic acid.cdx
csChFnd80/03291913072D

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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2 15  1  6  0  0  0
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  4  5  1  0  0  0  0
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  7 11  1  0  0  0  0
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M  END
>  <Mol_ID> (3,517)
3517

>  <Formula> (3,517)
C8H12N2O3S

>  <MolWeight> (3,517)
216.25748

>  <Cat> (3,517)
S5035

>  <Name> (3,517)
 6-AMinopenicillanic acid

>  <Synonyms> (3,517)
N/A

>  <Target> (3,517)
Anti-infection

>  <Form> (3,517)
free base

>  <CAS> (3,517)
551-16-6

>  <URL> (3,517)
http://selleckchem.com/products/6-aminopenicillanic-acid.html

$$$$
S5037 Phenazine methosulfate.cdx
csChFnd80/03291913072D

 21 22  0  0  0  0  0  0  0  0999 V2000
   10.8217    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8217    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6093    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.0341    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6093    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9719    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9719    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2101    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    3.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9101    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,518)
3518

>  <Formula> (3,518)
C14H14N2O4S

>  <MolWeight> (3,518)
306.33696

>  <Cat> (3,518)
S5037

>  <Name> (3,518)
Phenazine methosulfate

>  <Synonyms> (3,518)
N-Methylphenazonium methosulfate, 5-Methylphenazinium methyl sulfate

>  <Target> (3,518)
Others

>  <Form> (3,518)
methosulfate

>  <CAS> (3,518)
299-11-6

>  <URL> (3,518)
http://selleckchem.com/products/phenazine-methosulfate.html

$$$$
S5051 Pipemidic acid.cdx
csChFnd80/03291913072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,519)
3519

>  <Formula> (3,519)
C14H17N5O3

>  <MolWeight> (3,519)
303.31648

>  <Cat> (3,519)
S5051

>  <Name> (3,519)
Pipemidic acid

>  <Synonyms> (3,519)
Acido pipemidico 

>  <Target> (3,519)
Anti-infection

>  <Form> (3,519)
free base

>  <CAS> (3,519)
51940-44-4

>  <URL> (3,519)
http://selleckchem.com/products/pipemidic-acid.html

$$$$
S5053 Imazalil.cdx
csChFnd80/03291913072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8476    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    2.1016    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0587    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    0.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    0.7036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0507    4.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    4.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4733    4.9179    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607    5.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1267    6.3603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223    6.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883    5.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,520)
3520

>  <Formula> (3,520)
C14H14Cl2N2O

>  <MolWeight> (3,520)
297.17976

>  <Cat> (3,520)
S5053

>  <Name> (3,520)
Imazalil

>  <Synonyms> (3,520)
Enilconazole, chloramizole

>  <Target> (3,520)
Others

>  <Form> (3,520)
free base

>  <CAS> (3,520)
35554-44-0

>  <URL> (3,520)
http://selleckchem.com/products/imazalil.html

$$$$
S5056 Dinoprost tromethamine.cdx
csChFnd80/03291913072D

 33 32  0  0  0  0  0  0  0  0999 V2000
    2.2107    4.1880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0738    2.7935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9302    4.7497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4231    4.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    2.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1192    1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320    6.1175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231    6.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432    1.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483    2.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418    6.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4938    1.3710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8624    6.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8229    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0658    6.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8683    0.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2877    6.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1975    1.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    6.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2429    0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7127    6.2619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    8.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5720    0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    3.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    4.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6229    3.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    2.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8229    3.4760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0105    5.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3229    2.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0105    1.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  8  1  6  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (3,521)
3521

>  <Formula> (3,521)
C24H45NO8

>  <MolWeight> (3,521)
475.616

>  <Cat> (3,521)
S5056

>  <Name> (3,521)
Dinoprost tromethamine

>  <Synonyms> (3,521)
Dinolytic, PGF2-alpha tham, Zinoprost, Prostin F2 alpha, Dinoprost Trometamol

>  <Target> (3,521)
Others

>  <Form> (3,521)
tromethamine

>  <CAS> (3,521)
38562-01-5

>  <URL> (3,521)
http://selleckchem.com/products/.html

$$$$
S4880 Cefathiamidine.cdx
csChFnd80/03291913072D

 32 33  0  0  0  0  0  0  0  0999 V2000
   10.3323    2.7736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3323    4.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4622    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414    2.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414    4.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4729    4.9792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7182    2.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4622    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514    1.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514    5.2659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7224    4.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9306    2.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2417    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6666    0.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    4.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1369    2.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    5.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    3.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3524    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    5.5311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.5633    2.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3524    0.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669    6.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    6.1587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293    7.8734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393    8.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017   10.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870    8.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9504    5.6229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 32  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (3,522)
3522

>  <Formula> (3,522)
C19H28N4O6S2

>  <MolWeight> (3,522)
472.57882

>  <Cat> (3,522)
S4880

>  <Name> (3,522)
Cefathiamidine

>  <Synonyms> (3,522)
N/A

>  <Target> (3,522)
Anti-infection

>  <Form> (3,522)
free base

>  <CAS> (3,522)
33075-00-2

>  <URL> (3,522)
http://selleckchem.com/products/cefathiamidine.html

$$$$
S4889 Perospirone hydrochloride.cdx
csChFnd80/03291913072D

 33 36  0  0  0  0  0  0  0  0999 V2000
   14.3852    2.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2000    3.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9853    2.2554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2165    1.1295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5399    2.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8985    4.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,523)
3523

>  <Formula> (3,523)
C23H31ClN4O2S

>  <MolWeight> (3,523)
463.03584

>  <Cat> (3,523)
S4889

>  <Name> (3,523)
Perospirone hydrochloride

>  <Synonyms> (3,523)
SM-9018 hydrochloride

>  <Target> (3,523)
5-HT Receptor,Dopamine Receptor

>  <Form> (3,523)
hydrochloride 

>  <CAS> (3,523)
129273-38-7

>  <URL> (3,523)
http://selleckchem.com/products/perospirone-hydrochloride.html

$$$$
S4890 Bifendate.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,524)
3524

>  <Formula> (3,524)
C20H18O10

>  <MolWeight> (3,524)
418.35092

>  <Cat> (3,524)
S4890

>  <Name> (3,524)
Bifendate

>  <Synonyms> (3,524)
N/A

>  <Target> (3,524)
Reverse Transcriptase

>  <Form> (3,524)
free base

>  <CAS> (3,524)
73536-69-3

>  <URL> (3,524)
http://selleckchem.com/products/bifendate.html

$$$$
S4999 Avermectin B1.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,525)
3525

>  <Formula> (3,525)
C48H72O14

>  <MolWeight> (3,525)
873.07688

>  <Cat> (3,525)
S4999

>  <Name> (3,525)
Avermectin B1

>  <Synonyms> (3,525)
abamectin

>  <Target> (3,525)
Anti-infection

>  <CAS> (3,525)
71751-41-2

>  <URL> (3,525)
http://selleckchem.com/products/avermectin.html

$$$$
S5060 Metadoxine.cdx
csChFnd80/03291913072D

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    3.6360    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2099    3.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9975    2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2503    2.6678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6150    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9761    4.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7229    3.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6810    1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2887    1.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6015    1.9714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  8  1  1  0  0  0  0
  5  2  2  0  0  0  0
  7  2  1  0  0  0  0
  6  3  2  0  0  0  0
  3  5  1  0  0  0  0
  9  4  1  0  0  0  0
  6  4  1  0  0  0  0
 12  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 18 14  2  0  0  0  0
 20 14  1  0  0  0  0
 15 16  1  6  0  0  0
 19 15  1  0  0  0  0
 17 16  2  0  0  0  0
 21 16  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,526)
3526

>  <Formula> (3,526)
C13H18N2O6

>  <MolWeight> (3,526)
298.29182

>  <Cat> (3,526)
S5060

>  <Name> (3,526)
 Metadoxine

>  <Synonyms> (3,526)
Metadoxil, Metasin, pyridoxine-pyrrolidone carboxylat

>  <Target> (3,526)
Others

>  <Form> (3,526)
salt

>  <CAS> (3,526)
74536-44-0

>  <URL> (3,526)
http://selleckchem.com/products/metadoxine.html

$$$$
S5223 Phenylpiracetam.cdx
csChFnd80/03291913072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.9857    3.6473    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6857    2.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556    4.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995    3.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898    1.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0960    2.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979    5.8645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834    5.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7962    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1065    0.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924    7.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0531    7.0887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9901    9.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (3,527)
3527

>  <Formula> (3,527)
C12H14N2O2

>  <MolWeight> (3,527)
218.25176

>  <Cat> (3,527)
S5223

>  <Name> (3,527)
Phenylpiracetam

>  <Synonyms> (3,527)
Phenotropil, Carphedon, 4-Phenylpiracetam

>  <Target> (3,527)
Others

>  <Form> (3,527)
free base

>  <CAS> (3,527)
77472-70-9

>  <URL> (3,527)
http://selleckchem.com/products/phenylpiracetam.html

$$$$
S5224 Adrafinil.cdx
csChFnd80/03291913072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6351    4.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    2.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    4.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    4.9274    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4170    2.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    4.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    6.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,528)
3528

>  <Formula> (3,528)
C15H15NO3S

>  <MolWeight> (3,528)
289.3495

>  <Cat> (3,528)
S5224

>  <Name> (3,528)
Adrafinil

>  <Synonyms> (3,528)
benzhydrylsulfinylacetohydroxamic acid, adrafinyl, CRL-40028

>  <Target> (3,528)
Others

>  <Form> (3,528)
free base

>  <CAS> (3,528)
63547-13-7

>  <URL> (3,528)
http://selleckchem.com/products/adrafinil.html

$$$$
S5225 Boldenone.cdx
csChFnd80/03291913072D

 24 27  0  0  0  0  0  0  0  0999 V2000
    6.1135    2.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8924    2.7938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3307    2.7938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1135    0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793    2.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8924    4.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3307    4.1770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7730    2.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8924    0.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793    0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    2.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555    3.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1135    4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5518    4.8726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3110    5.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7730    4.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    0.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2410    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5518    6.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  1  0  0  0
  7 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  2  0  0  0  0
 14 19  1  1  0  0  0
 14 16  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (3,529)
3529

>  <Formula> (3,529)
C19H26O2

>  <MolWeight> (3,529)
286.40854

>  <Cat> (3,529)
S5225

>  <Name> (3,529)
Boldenone

>  <Synonyms> (3,529)
Dehydrotestosterone

>  <Target> (3,529)
Others

>  <Form> (3,529)
free base

>  <CAS> (3,529)
846-48-0

>  <URL> (3,529)
http://selleckchem.com/products/boldenone.html

$$$$
S5226 L-carnosine.cdx
csChFnd80/03291913072D

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.7721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5564    2.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4288    0.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4957    1.2142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,530)
3530

>  <Formula> (3,530)
C9H14N4O3

>  <MolWeight> (3,530)
226.23246

>  <Cat> (3,530)
S5226

>  <Name> (3,530)
L-carnosine

>  <Synonyms> (3,530)
Karnozin

>  <Target> (3,530)
Others

>  <Form> (3,530)
free base

>  <CAS> (3,530)
305-84-0

>  <URL> (3,530)
http://selleckchem.com/products/l-carnosine.html

$$$$
S5228 Minoxidil sulphate.cdx
csChFnd80/03291913072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4062    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    5.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    6.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    4.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    5.4560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    1.2133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    7.5728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310    3.3326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8295    0.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    8.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185    8.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193    9.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    9.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109   10.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  8  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
 13  3  2  0  0  0  0
  4  6  1  0  0  0  0
  9  4  1  0  0  0  0
  6  5  2  0  0  0  0
 10  5  1  0  0  0  0
  7  8  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  2  0  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16  9  1  0  0  0  0
 18 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,531)
3531

>  <Formula> (3,531)
C9H15N5O4S

>  <MolWeight> (3,531)
289.3115

>  <Cat> (3,531)
S5228

>  <Name> (3,531)
Minoxidil sulphate

>  <Synonyms> (3,531)
U-58838

>  <Target> (3,531)
Others

>  <Form> (3,531)
free base

>  <CAS> (3,531)
83701-22-8

>  <URL> (3,531)
http://selleckchem.com/products/minoxidil-sulphate.html

$$$$
S5230 Elubiol.cdx
csChFnd80/03291913072D

 38 42  0  0  0  0  0  0  0  0999 V2000
   21.4456    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2227    1.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,532)
3532

>  <Formula> (3,532)
C27H30Cl2N4O5

>  <MolWeight> (3,532)
561.4569

>  <Cat> (3,532)
S5230

>  <Name> (3,532)
Elubiol

>  <Synonyms> (3,532)
dichlorophenyl imidazoldioxolan

>  <Target> (3,532)
Others

>  <Form> (3,532)
free base

>  <CAS> (3,532)
67914-69-6

>  <URL> (3,532)
http://selleckchem.com/products/elubiol.html

$$$$
S5269 J147.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,533)
3533

>  <Formula> (3,533)
C18H17F3N2O2

>  <MolWeight> (3,533)
350.3349896

>  <Cat> (3,533)
S5269

>  <Name> (3,533)
J147

>  <Synonyms> (3,533)
N/A

>  <Target> (3,533)
Others

>  <Form> (3,533)
free base

>  <CAS> (3,533)
1146963-51-0

>  <URL> (3,533)
http://selleckchem.com/products/j147.html

$$$$
S5273 Canrenone.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,534)
3534

>  <Formula> (3,534)
C22H28O3

>  <MolWeight> (3,534)
340.45592

>  <Cat> (3,534)
S5273

>  <Name> (3,534)
Canrenone

>  <Synonyms> (3,534)
Aldadiene, SC-9376, RP-11614, 6,7-Dehydro-7¦Á-desthioacetylspironolactone

>  <Target> (3,534)
Others

>  <Form> (3,534)
free base

>  <CAS> (3,534)
976-71-6

>  <URL> (3,534)
http://selleckchem.com/products/canrenone.html

$$$$
S5274 GS967.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,535)
3535

>  <Formula> (3,535)
C14H7F6N3O

>  <MolWeight> (3,535)
347.2152992

>  <Cat> (3,535)
S5274

>  <Name> (3,535)
 GS967

>  <Synonyms> (3,535)
GS458967

>  <Target> (3,535)
Sodium Channel

>  <Form> (3,535)
free base

>  <CAS> (3,535)
1262618-39-2

>  <URL> (3,535)
http://selleckchem.com/products/gs967.html

$$$$
S5275 RAD140.cdx
csChFnd80/03291913072D

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    7.3412    3.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    5.1973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    5.4883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1027    5.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
  3 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  3  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 19  1  0  0  0  0
 16 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  3  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  6  0  0  0
M  END
>  <Mol_ID> (3,536)
3536

>  <Formula> (3,536)
C20H16ClN5O2

>  <MolWeight> (3,536)
393.82634

>  <Cat> (3,536)
S5275

>  <Name> (3,536)
RAD140

>  <Synonyms> (3,536)
testolone

>  <Target> (3,536)
Androgen Receptor

>  <Form> (3,536)
free base

>  <CAS> (3,536)
1182367-47-0

>  <URL> (3,536)
http://selleckchem.com/products/rad140.html

$$$$
S5283 TMB-PS.cdx
csChFnd80/03291913072D

 25 26  0  0  0  0  0  0  0  0999 V2000
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3127    1.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2929    3.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7207    1.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6936    3.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4104    2.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4207    0.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3936    4.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8103    2.4529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5127    3.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9103    3.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6109    4.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0103    4.8829    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.4103    4.8829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0103    3.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0103    6.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
M  END
>  <Mol_ID> (3,537)
3537

>  <Formula> (3,537)
C19H26N2O3S

>  <MolWeight> (3,537)
362.48634

>  <Cat> (3,537)
S5283

>  <Name> (3,537)
TMB-PS

>  <Synonyms> (3,537)
TMBZ-PS, TetraMethyl BisPhenol S, Bis-(2,6dimethyl-4-hydroxyphenyl)-sulfone

>  <Target> (3,537)
Others

>  <Form> (3,537)
free base

>  <CAS> (3,537)
102062-36-2

>  <URL> (3,537)
http://selleckchem.com/products/tmb-ps.html

$$$$
S5284 Adenosine 5'-monophosphate monohydrate.cdx
csChFnd80/03291913072D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.3849    5.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6945    5.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662    4.0557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5592    6.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023    7.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    5.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    3.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047    2.9478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3717    7.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    7.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1143    5.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644    2.2266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0133    1.8154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2045    2.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1285    7.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    9.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4674    0.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    1.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    1.1273    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970    2.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    5.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (3,538)
3538

>  <Formula> (3,538)
C10H16N5O8P

>  <MolWeight> (3,538)
365.236501

>  <Cat> (3,538)
S5284

>  <Name> (3,538)
Adenosine 5'-monophosphate monohydrate

>  <Synonyms> (3,538)
5'-Adenylic acid, 5'-AMP

>  <Target> (3,538)
AMPK

>  <Form> (3,538)
hydrate 

>  <CAS> (3,538)
18422-05-4

>  <URL> (3,538)
http://selleckchem.com/products/adenosine-5-monophosphate-monohydrate.html

$$$$
S5308 7-(Diethylamino)coumarin-3-carboxylic acid.cdx
csChFnd80/03291913072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.0068    4.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0068    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2232    4.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    4.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    2.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2232    2.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4470    4.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628    4.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4470    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6477    4.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466    2.0836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6670    2.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8019    4.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6477    6.1815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1421    2.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466    0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,539)
3539

>  <Formula> (3,539)
C14H15NO4

>  <MolWeight> (3,539)
261.2732

>  <Cat> (3,539)
S5308

>  <Name> (3,539)
7-(Diethylamino)coumarin-3-carboxylic acid

>  <Synonyms> (3,539)
7-DCCA

>  <Target> (3,539)
Others

>  <Form> (3,539)
free base

>  <CAS> (3,539)
50995-74-9 

>  <URL> (3,539)
http://selleckchem.com/products/7-diethylamino-coumarin-3-carboxylic-acid.html

$$$$
S5310 4,4'-DIMETHOXYBENZIL.cdx
csChFnd80/03291913072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8607    2.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0786    2.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6538    2.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2855    2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897    0.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359    2.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    4.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5145    0.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7103    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    4.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7325    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9282    2.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9393    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1573    0.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3641    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,540)
3540

>  <Formula> (3,540)
C16H14O4

>  <MolWeight> (3,540)
270.27996

>  <Cat> (3,540)
S5310

>  <Name> (3,540)
4,4'-DIMETHOXYBENZIL

>  <Synonyms> (3,540)
p-Anisil

>  <Target> (3,540)
Others

>  <Form> (3,540)
free base

>  <CAS> (3,540)
1226-42-2

>  <URL> (3,540)
http://selleckchem.com/products/dimethoxybenzil.html

$$$$
S5312  Urolithin A.cdx
csChFnd80/03291913072D

 17 19  0  0  0  0  0  0  0  0999 V2000
    6.0494    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0327    6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2490    5.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2576    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    3.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4572    6.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  2  7  2  0  0  0  0
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  3 14  2  0  0  0  0
  4 11  2  0  0  0  0
  5 15  2  0  0  0  0
 12 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,541)
3541

>  <Formula> (3,541)
C13H8O4

>  <MolWeight> (3,541)
228.20022

>  <Cat> (3,541)
S5312

>  <Synonyms> (3,541)
3,8-Dihydroxy Urolithin; 2',7-Dihydroxy-3,4-benzocoumarin

>  <Target> (3,541)
Autophagy

>  <Form> (3,541)
free base

>  <CAS> (3,541)
1143-70-0

>  <URL> (3,541)
http://selleckchem.com/products/urolithin-a.html

$$$$
S5315  PRT4165.cdx
csChFnd80/03291913072D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    6.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0229    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  2  0  0  0  0
  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (3,542)
3542

>  <Formula> (3,542)
C15H9NO2

>  <MolWeight> (3,542)
235.23746

>  <Cat> (3,542)
S5315

>  <Name> (3,542)
PRT4165

>  <Synonyms> (3,542)
N/A

>  <Target> (3,542)
E3 Ligase ,BMI-1

>  <Form> (3,542)
free base

>  <CAS> (3,542)
31083-55-3

>  <URL> (3,542)
http://selleckchem.com/products/prt4165.html

$$$$
S5402 Dasabuvir(ABT-333).cdx
csChFnd80/03291913072D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
 29 12  2  0  0  0  0
 12 11  1  0  0  0  0
 11 10  2  0  0  0  0
 10  8  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 27 25  2  0  0  0  0
 25 24  1  0  0  0  0
 24 15  2  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 16  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
  2 30  2  0  0  0  0
  2 31  2  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
 28 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,543)
3543

>  <Formula> (3,543)
C26H27N3O5S

>  <MolWeight> (3,543)
493.57468

>  <Cat> (3,543)
S5402

>  <Synonyms> (3,543)
N/A

>  <Target> (3,543)
HCV Protease

>  <Form> (3,543)
free base

>  <CAS> (3,543)
1132935-63-7

>  <URL> (3,543)
http://selleckchem.com/products/dasabuvir-abt-333.html

$$$$
S4995 Nicotinic acid N-oxide.cdx
csChFnd80/03291913072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (3,544)
3544

>  <Formula> (3,544)
C6H5NO3

>  <MolWeight> (3,544)
139.1088

>  <Cat> (3,544)
S4995

>  <Name> (3,544)
Nicotinic acid N-oxide

>  <Synonyms> (3,544)
Oxiniacic acid, Nicotinic acid 1-oxide

>  <Target> (3,544)
Others

>  <Form> (3,544)
free base

>  <CAS> (3,544)
2398-81-4

>  <URL> (3,544)
http://selleckchem.com/products/nicotinic-acid-n-oxide.html

$$$$
S5321 Y15.cdx
csChFnd80/03291913072D

 14 10  0  0  0  0  0  0  0  0999 V2000
    7.1296    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1296    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9158    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3200    2.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9158    2.7797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5338    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5338    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7510    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7510    2.7797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.8001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   11.8001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   10.4001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,545)
3545

>  <Formula> (3,545)
C6H14Cl4N4

>  <MolWeight> (3,545)
284.01416

>  <Cat> (3,545)
S5321

>  <Name> (3,545)
Y15

>  <Synonyms> (3,545)
1,2,4,5-Benzenetetraamine tetrahydrochloride

>  <Target> (3,545)
FAK

>  <Form> (3,545)
tetrahydrochloride 

>  <CAS> (3,545)
4506-66-5

>  <URL> (3,545)
http://selleckchem.com/products/y15.html

$$$$
S5324 Oxidopamine (hydrobromide).cdx
csChFnd80/03291913072D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,546)
3546

>  <Formula> (3,546)
C8H12BrNO3

>  <MolWeight> (3,546)
250.08978

>  <Cat> (3,546)
S5324

>  <Name> (3,546)
Oxidopamine (hydrobromide)

>  <Synonyms> (3,546)
6-hydroxydopamine; 6-OHDA; 2,4,5-trihydroxyphenethylamine

>  <Target> (3,546)
Dopamine Receptor

>  <Form> (3,546)
hydrobromide 

>  <CAS> (3,546)
636-00-0

>  <URL> (3,546)
http://selleckchem.com/products/oxidopamine-hydrobromide.html

$$$$
S5332 Cefquinome sulfate.cdx
csChFnd80/03291913072D

 42 45  0  0  0  0  0  0  0  0999 V2000
   12.6681    9.3472    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.8813   10.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0819    9.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0819    7.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9061    7.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9061    5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7385    5.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5729    5.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5729    7.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6681    7.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4657   10.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8230    9.3229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2300    9.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2300    7.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0242    7.2230    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8230    7.9246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4207    7.9246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4281    9.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4340   10.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0310   11.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8202   12.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2450   12.1192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0840    7.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940    6.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198    8.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4341    6.9380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443    6.6474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3584    7.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    3.0782    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,547)
3547

>  <Formula> (3,547)
C23H26N6O9S3

>  <MolWeight> (3,547)
626.68234

>  <Cat> (3,547)
S5332

>  <Name> (3,547)
Cefquinome sulfate

>  <Synonyms> (3,547)
N/A

>  <Target> (3,547)
Anti-infection

>  <CAS> (3,547)
118443-89-3

>  <URL> (3,547)
http://selleckchem.com/products/cefquinome-sulfate.html

$$$$
S5474 Dibenzoyl Thiamine.cdx
csChFnd80/03291913072D

 35 37  0  0  0  0  0  0  0  0999 V2000
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,548)
3548

>  <Formula> (3,548)
C26H26N4O4S

>  <MolWeight> (3,548)
490.57404

>  <Cat> (3,548)
S5474

>  <Name> (3,548)
Dibenzoyl Thiamine

>  <Synonyms> (3,548)
Bentiamine|O,S-Dibenzoylthiamine

>  <Target> (3,548)
Vitamin

>  <Form> (3,548)
free base

>  <CAS> (3,548)
299-88-7

>  <URL> (3,548)
http://selleckchem.com/products/dibenzoyl-thiamine.html

$$$$
S5483 Trimethobenzamide Hydrochloride.cdx
csChFnd80/03291913072D

 29 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,549)
3549

>  <Formula> (3,549)
C21H29ClN2O5

>  <MolWeight> (3,549)
424.91836

>  <Cat> (3,549)
S5483

>  <Name> (3,549)
Tribenzagan Hydrochloride

>  <Synonyms> (3,549)
Tribenzagan Hydrochloride

>  <Target> (3,549)
Others

>  <Form> (3,549)
hydrochloride 

>  <CAS> (3,549)
554-92-7

>  <URL> (3,549)
http://selleckchem.com/products/trimethobenzamide-hydrochloride.html

$$$$
S5215 Abacavir.cdx
csChFnd80/03291913072D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.8365    7.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313    6.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 10  5  1  1  0  0  0
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  6 11  2  0  0  0  0
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 18 20  1  1  0  0  0
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 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,550)
3550

>  <Formula> (3,550)
C14H18N6O

>  <MolWeight> (3,550)
286.33232

>  <Cat> (3,550)
S5215

>  <Name> (3,550)
Abacavir

>  <Synonyms> (3,550)
N/A

>  <Target> (3,550)
Reverse Transcriptase

>  <Form> (3,550)
free base

>  <CAS> (3,550)
136470-78-5

>  <URL> (3,550)
http://selleckchem.com/products/abacavir.html

$$$$
S5218 Iodixanol.cdx
csChFnd80/03291913072D

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   15.7618    4.9000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   19.3991    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 42  1  0  0  0  0
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M  END
>  <Mol_ID> (3,551)
3551

>  <Formula> (3,551)
C35H44I6N6O15

>  <MolWeight> (3,551)
1550.18188

>  <Cat> (3,551)
S5218

>  <Name> (3,551)
Iodixanol

>  <Synonyms> (3,551)
N/A

>  <Target> (3,551)
Others

>  <Form> (3,551)
free base

>  <CAS> (3,551)
92339-11-2

>  <URL> (3,551)
http://selleckchem.com/products/iodixanol.html

$$$$
S5243 Ruxolitinib  Phosphate.cdx
csChFnd80/03291913072D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,552)
3552

>  <Formula> (3,552)
C17H21N6O4P

>  <MolWeight> (3,552)
404.360201

>  <Cat> (3,552)
S5243

>  <Name> (3,552)
Ruxolitinib Phosphate

>  <Synonyms> (3,552)
INCB018424, INC424

>  <Target> (3,552)
JAK

>  <Form> (3,552)
phosphate 

>  <CAS> (3,552)
1092939-17-7

>  <URL> (3,552)
http://selleckchem.com/products/ruxolitinib-phosphate.html

$$$$
S5253 Cisapride.cdx
csChFnd80/03291913072D

 32 34  0  0  0  0  0  0  0  0999 V2000
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 12  7  1  1  0  0  0
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M  END
>  <Mol_ID> (3,553)
3553

>  <Formula> (3,553)
C23H29ClFN3O4

>  <MolWeight> (3,553)
465.9454632

>  <Cat> (3,553)
S5253

>  <Name> (3,553)
Cisapride

>  <Synonyms> (3,553)
Kaudalit, Kinestase, Prepulsid, Presid, Pridesia, Propulsid

>  <Target> (3,553)
5-HT Receptor

>  <CAS> (3,553)
81098-60-4

>  <URL> (3,553)
http://selleckchem.com/products/cisapride.html

$$$$
S5262 UNC-926.cdx
csChFnd80/03291913072D

 20 22  0  0  0  0  0  0  0  0999 V2000
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (3,554)
3554

>  <Formula> (3,554)
C16H21BrN2O

>  <MolWeight> (3,554)
337.25474

>  <Cat> (3,554)
S5262

>  <Name> (3,554)
UNC-926

>  <Synonyms> (3,554)
N/A

>  <Target> (3,554)
Others

>  <Form> (3,554)
free base

>  <CAS> (3,554)
1184136-10-4

>  <URL> (3,554)
http://selleckchem.com/products/unc-926.html

$$$$
S5268 Solithromycin.cdx
csChFnd80/03291913072D

 60 64  0  0  0  0  0  0  0  0999 V2000
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C43H65FN6O10

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Solithromycin

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CEM-101, OP-1068

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Anti-infection

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free base

>  <CAS> (3,555)
760981-83-7

>  <URL> (3,555)
http://selleckchem.com/products/solithromycin.html

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csChFnd80/03291913072D

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3556

>  <Formula> (3,556)
C18H16N2O

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S5313

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SC66

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N/A

>  <Target> (3,556)
Akt

>  <Form> (3,556)
free base

>  <CAS> (3,556)
871361-88-5

>  <URL> (3,556)
http://selleckchem.com/products/sc66.html

$$$$
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csChFnd80/03291913072D

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>  <Mol_ID> (3,557)
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S5314

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HTHQ(1-O-Hexyl-2,3,5-trimethylhydroquinone)

>  <Synonyms> (3,557)
N/A

>  <Target> (3,557)
Others

>  <CAS> (3,557)
148081-72-5

>  <URL> (3,557)
http://selleckchem.com/products/hthq-1-o-hexyl-2-3-5-trimethylhydroquinone.html

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csChFnd80/03291913072D

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>  <Formula> (3,558)
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S5316

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NU2058

>  <Synonyms> (3,558)
O(6)-Cyclohexylmethylguanine

>  <Target> (3,558)
CDK

>  <Form> (3,558)
free base

>  <CAS> (3,558)
161058-83-9

>  <URL> (3,558)
http://selleckchem.com/products/nu2058.html

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M  END
>  <Mol_ID> (3,559)
3559

>  <Formula> (3,559)
C18H12N2O2

>  <MolWeight> (3,559)
288.30008

>  <Cat> (3,559)
S5317

>  <Name> (3,559)
UK 5099

>  <Synonyms> (3,559)
N/A

>  <Target> (3,559)
Others

>  <CAS> (3,559)
56396-35-1

>  <URL> (3,559)
http://selleckchem.com/products/uk5099.html

$$$$
S5318 Acacetin.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,560)
3560

>  <Formula> (3,560)
C16H12O5

>  <MolWeight> (3,560)
284.26348

>  <Cat> (3,560)
S5318

>  <Name> (3,560)
Acacetin

>  <Synonyms> (3,560)
Linarigenin, 5,7-dihydroxy-4'-methoxyflavone, 4'-Methoxyapigenin

>  <Target> (3,560)
Immunology & Inflammation related

>  <Form> (3,560)
free base

>  <CAS> (3,560)
480-44-4

>  <URL> (3,560)
http://selleckchem.com/products/acacetin.html

$$$$
S5490 Disopyramide.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,561)
3561

>  <Formula> (3,561)
C21H29N3O

>  <MolWeight> (3,561)
339.47446

>  <Cat> (3,561)
S5490

>  <Name> (3,561)
Disopyramide

>  <Synonyms> (3,561)
N/A

>  <Target> (3,561)
Sodium Channel

>  <CAS> (3,561)
671200

>  <URL> (3,561)
http://selleckchem.com/products/disopyramide.html

$$$$
AZD1390.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,562)
3562

>  <Formula> (3,562)
C27H32FN5O2

>  <MolWeight> (3,562)
477.5736832

>  <Cat> (3,562)
S8680

>  <Name> (3,562)
AZD1390

>  <Synonyms> (3,562)
N/A

>  <Target> (3,562)
ATM/ATR

>  <Form> (3,562)
free base

>  <CAS> (3,562)
2089288-03-7

>  <URL> (3,562)
http://selleckchem.com/products/azd1390.html

$$$$
A-804598.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,563)
3563

>  <Formula> (3,563)
C19H17N5

>  <MolWeight> (3,563)
315.37178

>  <Cat> (3,563)
S8725

>  <Name> (3,563)
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>  <Synonyms> (3,563)
N/A

>  <Target> (3,563)
P2 Receptor

>  <Form> (3,563)
free base

>  <CAS> (3,563)
 1125758-85-1

>  <URL> (3,563)
http://selleckchem.com/products/a-804598.html

$$$$
S5233 Fenretinide.cdx
csChFnd80/03291913072D

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    0.0000    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487    2.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487    4.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726    2.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6864    2.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8967    2.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1106    2.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8967    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3209    2.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5347    2.1228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3209    4.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7450    2.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9578    2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7450    4.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1752    2.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9665    4.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1752    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3933    4.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,564)
3564

>  <Formula> (3,564)
C26H33NO2

>  <MolWeight> (3,564)
391.54572

>  <Cat> (3,564)
S5233

>  <Name> (3,564)
Fenretinide

>  <Synonyms> (3,564)
4-hydroxy(phenyl)retinamide, 4-HPR, MK-4016

>  <Target> (3,564)
Others

>  <Form> (3,564)
free base

>  <CAS> (3,564)
65646-68-6

>  <URL> (3,564)
http://selleckchem.com/products/fenretinide.html

$$$$
S5246 Entecavir.cdx
csChFnd80/03291913072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.9772    5.3491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    5.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4252    4.0227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7872    6.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    7.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    5.0577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7637    3.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151    2.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9515    7.6142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017    7.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7751    2.2053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8880    4.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4508    1.7576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1966    7.1452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017    9.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9159    1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0336    0.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7835    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 15  2  0  0  0  0
 12 18  1  6  0  0  0
 12 14  1  0  0  0  0
 14 19  1  1  0  0  0
 18 20  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
>  <Mol_ID> (3,565)
3565

>  <Formula> (3,565)
C12H15N5O3

>  <MolWeight> (3,565)
277.2792

>  <Cat> (3,565)
S5246

>  <Name> (3,565)
Entecavir

>  <Synonyms> (3,565)
N/A

>  <Target> (3,565)
Reverse Transcriptase

>  <Form> (3,565)
free base

>  <CAS> (3,565)
142217-69-4

>  <URL> (3,565)
http://selleckchem.com/products/entecavir.html

$$$$
S5250 Darunavir.cdx
csChFnd80/03291913072D

 40 43  0  0  0  0  0  0  0  0999 V2000
    4.8415    5.9368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    6.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    1.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4603    2.3334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2667    5.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3780    1.2620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1166    1.7358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4782    2.4352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    5.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2667    4.5358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4782    3.8364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9031    2.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    7.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    8.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2593    0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6933    1.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    0.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    4.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    5.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    3.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    3.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2075    3.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    5.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    5.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    3.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5499    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    8.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4671    6.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    6.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    8.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422   10.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4647    8.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9101    8.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6861    8.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5423    3.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2811    0.1922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 10  1  1  0  0  0  0
 14  1  2  0  0  0  0
 15  1  2  0  0  0  0
  5  2  1  0  0  0  0
 16  2  1  0  0  0  0
  3  8  1  0  0  0  0
 13  3  1  0  0  0  0
 19  3  2  0  0  0  0
  4  7  1  0  0  0  0
  6  4  1  0  0  0  0
 26  4  1  0  0  0  0
  4 39  1  1  0  0  0
 11  5  1  0  0  0  0
 18  6  1  0  0  0  0
  6 40  1  1  0  0  0
  6  9  1  0  0  0  0
  7 13  1  6  0  0  0
 17  7  1  0  0  0  0
 12  8  1  0  0  0  0
  9 17  1  0  0  0  0
 21 10  1  0  0  0  0
 22 10  2  0  0  0  0
 12 11  1  0  0  0  0
 11 24  1  6  0  0  0
 12 20  1  6  0  0  0
 31 16  1  0  0  0  0
 18 30  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  2  0  0  0  0
 29 22  1  0  0  0  0
 23 29  2  0  0  0  0
 25 23  1  0  0  0  0
 28 23  1  0  0  0  0
 30 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 27  2  0  0  0  0
 34 31  1  0  0  0  0
 35 31  1  0  0  0  0
 36 32  2  0  0  0  0
 37 33  1  0  0  0  0
 36 38  1  0  0  0  0
 38 37  2  0  0  0  0
M  END
>  <Mol_ID> (3,566)
3566

>  <Formula> (3,566)
C27H37N3O7S

>  <MolWeight> (3,566)
547.66358

>  <Cat> (3,566)
S5250

>  <Name> (3,566)
Darunavir

>  <Synonyms> (3,566)
TMC114

>  <Target> (3,566)
HIV Protease

>  <Form> (3,566)
free base

>  <CAS> (3,566)
206361-99-1

>  <URL> (3,566)
http://selleckchem.com/products/darunavir.html

$$$$
S5261 Ufenamate.cdx
csChFnd80/03291913072D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.4275    6.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    7.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    5.4063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    5.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    8.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    8.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    4.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    6.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    7.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    9.6068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601    3.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352    3.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    8.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641    1.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378    1.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781    7.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765    1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906    8.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7773    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2890    0.5110    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3773    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7030    7.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,567)
3567

>  <Formula> (3,567)
C18H18F3NO2

>  <MolWeight> (3,567)
337.3362296

>  <Cat> (3,567)
S5261

>  <Name> (3,567)
Ufenamate

>  <Synonyms> (3,567)
Butyl flufenamate, Flufenamic acid butyl ester, fenazol

>  <Target> (3,567)
Immunology & Inflammation related

>  <Form> (3,567)
free base

>  <CAS> (3,567)
67330-25-0

>  <URL> (3,567)
http://selleckchem.com/products/ufenamate.html

$$$$
S5271 Suloctidil.cdx
csChFnd80/03291913072D

 23 23  0  0  0  0  0  0  0  0999 V2000
    6.0640    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640    0.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    2.8136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6544    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444    0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    2.1142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2782    4.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7026    2.8144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9148    2.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1274    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3398    2.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5522    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7646    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9771    2.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1895    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4019    2.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
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M  END
>  <Mol_ID> (3,568)
3568

>  <Formula> (3,568)
C20H35NOS

>  <MolWeight> (3,568)
337.563

>  <Cat> (3,568)
S5271

>  <Name> (3,568)
Suloctidil

>  <Synonyms> (3,568)
N/A

>  <Target> (3,568)
Others

>  <Form> (3,568)
free base

>  <CAS> (3,568)
54767-75-8

>  <URL> (3,568)
http://selleckchem.com/products/suloctidil.html

$$$$
S5279 Fendiline hydrochloride.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,569)
3569

>  <Formula> (3,569)
C23H26ClN

>  <MolWeight> (3,569)
351.91224

>  <Cat> (3,569)
S5279

>  <Name> (3,569)
Fendiline hydrochloride

>  <Synonyms> (3,569)
N/A

>  <Target> (3,569)
Calcium Channel,Ras

>  <Form> (3,569)
hydrochloride 

>  <CAS> (3,569)
13636-18-5

>  <URL> (3,569)
http://selleckchem.com/products/fendiline-hydrochloride.html

$$$$
S5285 RU58841.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,570)
3570

>  <Formula> (3,570)
C17H18F3N3O3

>  <MolWeight> (3,570)
369.3383296

>  <Cat> (3,570)
S5285

>  <Name> (3,570)
RU58841

>  <Synonyms> (3,570)
PSK3841, HMR3841

>  <Target> (3,570)
Androgen Receptor

>  <Form> (3,570)
free base

>  <CAS> (3,570)
154992-24-2

>  <URL> (3,570)
http://selleckchem.com/products/ru58841.html

$$$$
S5286 Ramatroban.cdx
csChFnd80/03291913072D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,571)
3571

>  <Formula> (3,571)
C21H21FN2O4S

>  <MolWeight> (3,571)
416.4658432

>  <Cat> (3,571)
S5286

>  <Name> (3,571)
Ramatroban

>  <Synonyms> (3,571)
BAY u 3405

>  <Target> (3,571)
Thrombin

>  <Form> (3,571)
free base

>  <CAS> (3,571)
116649-85-5

>  <URL> (3,571)
http://selleckchem.com/products/ramatroban.html

$$$$
S5289 Ceftezole.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,572)
3572

>  <Formula> (3,572)
C13H12N8O4S3

>  <MolWeight> (3,572)
440.48058

>  <Cat> (3,572)
S5289

>  <Name> (3,572)
Ceftezole

>  <Synonyms> (3,572)
Celoslin, Falomesin

>  <Target> (3,572)
Anti-infection

>  <Form> (3,572)
free base

>  <CAS> (3,572)
26973-24-0

>  <URL> (3,572)
http://selleckchem.com/products/ceftezole.html

$$$$
S5291 Sulfisomidin.cdx
csChFnd80/03291913072D

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    7.2417    5.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2468    6.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    2.0992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4627    7.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159    0.0080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (3,573)
3573

>  <Formula> (3,573)
C12H14N4O2S

>  <MolWeight> (3,573)
278.33016

>  <Cat> (3,573)
S5291

>  <Name> (3,573)
sulfaisodimidine

>  <Synonyms> (3,573)
sulfamethin, sulfaisodimidine

>  <Target> (3,573)
Anti-infection

>  <Form> (3,573)
free base

>  <CAS> (3,573)
515-64-0

>  <URL> (3,573)
http://selleckchem.com/products/sulfaisodimidine.html

$$$$
S5292 Diazolidinyl urea.cdx
csChFnd80/03291913072D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.0674    3.0818    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3419    3.6611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.7724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245    1.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2867    2.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6224    5.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    3.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    5.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    1.4101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913    0.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6779    2.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9505    5.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    1.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458    5.8817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1754    0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    3.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5688    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,574)
3574

>  <Formula> (3,574)
C8H14N4O7

>  <MolWeight> (3,574)
278.21936

>  <Cat> (3,574)
S5292

>  <Name> (3,574)
Diazolidinyl urea

>  <Synonyms> (3,574)
Germall II

>  <Target> (3,574)
Anti-infection

>  <Form> (3,574)
free base

>  <CAS> (3,574)
78491-02-8

>  <URL> (3,574)
http://selleckchem.com/products/diazolidinyl-urea.html

$$$$
S5293 Nimustine Hydrochloride.cdx
csChFnd80/03291913072D

 19 18  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 10 14  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,575)
3575

>  <Formula> (3,575)
C9H14Cl2N6O2

>  <MolWeight> (3,575)
309.15246

>  <Cat> (3,575)
S5293

>  <Name> (3,575)
Nimustine Hydrochloride

>  <Synonyms> (3,575)
Nidran hydrochloride

>  <Target> (3,575)
DNA/RNA Synthesis

>  <Form> (3,575)
hydrochloride

>  <CAS> (3,575)
55661-38-6

>  <URL> (3,575)
http://selleckchem.com/products/nimustine-hydrochloride.html

$$$$
S5294 Cephalotin acid.cdx
csChFnd80/03291913072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.3644    2.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3644    4.2017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5798    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9697    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9591    4.2003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5739    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8020    2.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5798    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797    1.8104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9692    5.1902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7791    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0145    2.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7922    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3673    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6165    4.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2307    2.8109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266    5.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542    3.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4413    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743    5.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6546    2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4413    0.7131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686    4.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    6.3137    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    4.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020    5.5540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 27  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Mol_ID> (3,576)
3576

>  <Formula> (3,576)
C16H16N2O6S2

>  <MolWeight> (3,576)
396.43804

>  <Cat> (3,576)
S5294

>  <Name> (3,576)
Cephalotin acid

>  <Synonyms> (3,576)
N/A

>  <Target> (3,576)
Anti-infection

>  <Form> (3,576)
free base

>  <CAS> (3,576)
153-61-7

>  <URL> (3,576)
http://selleckchem.com/products/cephalotin-acid.html

$$$$
S5296 Cephradine monohydrate.cdx
csChFnd80/03291913072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    8.7829    2.9324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7860    4.3321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3837    2.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9944    2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3863    4.3358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0017    5.0287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3892    1.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2078    2.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9879    0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4010    5.3303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2120    4.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4181    2.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1982    0.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    0.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0480    4.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609    5.9708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6800    3.6263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081    5.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4298    7.3226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393    4.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226    6.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853    3.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686    6.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4299    5.6860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
  3  5  1  0  0  0  0
  8 11  1  0  0  0  0
 23 24  1  0  0  0  0
  2 25  1  6  0  0  0
M  END
>  <Mol_ID> (3,577)
3577

>  <Formula> (3,577)
C16H21N3O5S

>  <MolWeight> (3,577)
367.42004

>  <Cat> (3,577)
S5296

>  <Name> (3,577)
Cephradine monohydrate

>  <Synonyms> (3,577)
N/A

>  <Target> (3,577)
Anti-infection

>  <Form> (3,577)
hydrate 

>  <CAS> (3,577)
75975-70-1

>  <URL> (3,577)
http://selleckchem.com/products/cephradine-monohydrate.html

$$$$
S5299 Tosufloxacin p-Toluenesulfonate Hydrate.cdx
csChFnd80/03291913072D

 41 43  0  0  0  0  0  0  0  0999 V2000
    7.2454   10.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    9.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454   11.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    9.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    8.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6702   10.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579   12.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329   12.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   10.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    7.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2455    7.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6702   11.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579   13.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   11.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079    9.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    6.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8828    8.2181    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2455    6.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827   12.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   12.4181    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   10.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    8.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    5.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951   11.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827   13.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    9.1472    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0924    7.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    4.0183    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8316    2.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    1.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    2.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169    1.3998    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169    2.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    1.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3568    1.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 26 29  1  0  0  0  0
  7 12  1  0  0  0  0
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 18 23  2  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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 10 16  2  0  0  0  0
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 14 20  1  0  0  0  0
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 16 23  1  0  0  0  0
 19 24  1  0  0  0  0
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 22 27  1  0  0  0  0
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 30 31  2  0  0  0  0
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 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
 31 36  1  0  0  0  0
 34 40  1  0  0  0  0
M  END
>  <Mol_ID> (3,578)
3578

>  <Formula> (3,578)
C26H25F3N4O7S

>  <MolWeight> (3,578)
594.5595096

>  <Cat> (3,578)
S5299

>  <Name> (3,578)
Tosufloxacin p-Toluenesulfonate Hydrate

>  <Synonyms> (3,578)
Tosufloxacin Tosylate Hydrate, T-3262 Tosylate Hydrate

>  <Target> (3,578)
Anti-infection

>  <Form> (3,578)
4-methylbenzenesulfonate, hy

>  <CAS> (3,578)
1400591-39-0

>  <URL> (3,578)
http://selleckchem.com/products/tosufloxacin-p-toluenesulfonate-hydrate.html

$$$$
S5333 Sulbenicillin Sodium.cdx
csChFnd80/03291913072D

 30 30  0  0  0  0  0  0  0  0999 V2000
    9.5848    2.9222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5848    4.3177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9219    2.4994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1651    2.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1651    4.3033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9072    4.7359    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7289    3.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4177    1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781    1.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1927    5.3290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9104    4.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9834    2.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4940    0.0488    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.8424    0.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8216    4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249    5.9563    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4180    3.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2173    7.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627    5.5517    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428    7.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401    8.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3685    5.1667    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1382    6.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218    4.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9353    8.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325    9.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042   10.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0934    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.2478    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.3642    5.7002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
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 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
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 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
  2 30  1  6  0  0  0
M  END
>  <Mol_ID> (3,579)
3579

>  <Formula> (3,579)
C16H16N2Na2O7S2

>  <MolWeight> (3,579)
458.41698

>  <Cat> (3,579)
S5333

>  <Name> (3,579)
Sulbenicillin Sodium

>  <Synonyms> (3,579)
Sulfocillin, Sulfobenzylpenicillin

>  <Target> (3,579)
Anti-infection

>  <Form> (3,579)
sodium salt

>  <CAS> (3,579)
28002-18-8 

>  <URL> (3,579)
http://selleckchem.com/products/sulbenicillin-sodium.html

$$$$
S5335 COREY LACTONE DIOL.cdx
csChFnd80/03291913072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.5735    2.7919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5735    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2083    3.2162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9322    3.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519    0.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9043    0.9386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    2.0473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7561    4.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578    2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825    4.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1576    2.0453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735    4.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  1  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  1 13  1  6  0  0  0
  2 14  1  6  0  0  0
M  END
>  <Mol_ID> (3,580)
3580

>  <Formula> (3,580)
C8H12O4

>  <MolWeight> (3,580)
172.17848

>  <Cat> (3,580)
S5335

>  <Name> (3,580)
Corey Lactone Diol

>  <Synonyms> (3,580)
N/A

>  <Target> (3,580)
Others

>  <Form> (3,580)
free base

>  <CAS> (3,580)
32233-40-2

>  <URL> (3,580)
http://selleckchem.com/products/corey-lactone-diol.html

$$$$
S5337 Rauwolscine hydrochloride.cdx
csChFnd80/03291913072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.3195    6.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819    5.5107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1714    7.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295    5.5546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7290    6.3065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7026    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8045    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349    8.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1295    6.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0133    5.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028    7.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    3.5568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1075    9.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190    6.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1506    4.3745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0748    2.1462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6969    9.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4185    3.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3371    1.5753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9552    1.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5227    2.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4194    0.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    1.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5007    4.7367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7630    2.6949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5227    5.2473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3173    3.9396    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  2 27  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  6  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 18  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  6  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,581)
3581

>  <Formula> (3,581)
C21H27ClN2O3

>  <MolWeight> (3,581)
390.90368

>  <Cat> (3,581)
S5337

>  <Name> (3,581)
Rauwolscine hydrochloride

>  <Synonyms> (3,581)
Isoyohimbine hydrochloride, ¦Á-Yohimbine hydrochloride, corynanthidine hydrochloride

>  <Target> (3,581)
Adrenergic Receptor

>  <Form> (3,581)
hydrochloride 

>  <CAS> (3,581)
6211-32-1

>  <URL> (3,581)
http://selleckchem.com/products/rauwolscine-hydrochloride.html

$$$$
S5338 L(-)-Sorbose.cdx
csChFnd80/03291913072D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6339    2.0975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8452    1.3959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4205    1.3991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6357    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    2.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    0.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0560    3.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791    2.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,582)
3582

>  <Formula> (3,582)
C6H12O6

>  <MolWeight> (3,582)
180.15588

>  <Cat> (3,582)
S5338

>  <Name> (3,582)
L(-)-Sorbose

>  <Synonyms> (3,582)
L(-)-Sorbopyranose

>  <Target> (3,582)
Others

>  <Form> (3,582)
free base

>  <CAS> (3,582)
87-79-6

>  <URL> (3,582)
http://selleckchem.com/products/l-sorbose.html

$$$$
S5339 4-Allylanisole.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6291    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    2.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488    2.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2596    2.8189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4722    2.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,583)
3583

>  <Formula> (3,583)
C10H12O

>  <MolWeight> (3,583)
148.20168

>  <Cat> (3,583)
S5339

>  <Name> (3,583)
4-Allylanisole

>  <Synonyms> (3,583)
Estragole, p-Allylanisole, Methyl chavicol

>  <Target> (3,583)
Others

>  <Form> (3,583)
free base

>  <CAS> (3,583)
140-67-0

>  <URL> (3,583)
http://selleckchem.com/products/4-allylanisole.html

$$$$
S5340 3-Aminopropionitrile fumarate.cdx
csChFnd80/03291913072D

 18 15  0  0  0  0  0  0  0  0999 V2000
   10.9914    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7790    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2039    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5666    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4163    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2039    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3541    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5666    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5212    4.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996    3.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076    3.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132    3.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0941    3.1723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865    0.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6944    0.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9809    0.1087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  3  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  3  0  0  0  0
M  END
>  <Mol_ID> (3,584)
3584

>  <Formula> (3,584)
C10H16N4O4

>  <MolWeight> (3,584)
256.25844

>  <Cat> (3,584)
S5340

>  <Name> (3,584)
3-Aminopropionitrile fumarate

>  <Synonyms> (3,584)
Beta-Aminopropionitrile fumarate

>  <Target> (3,584)
Others

>  <Form> (3,584)
fumarate 

>  <CAS> (3,584)
2079-89-2

>  <URL> (3,584)
http://selleckchem.com/products/3-aminopropionitrile-fumarate.html

$$$$
S5342 Dihydrojasmone.cdx
csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1539    2.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3261    3.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3521    1.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    2.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380    4.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    1.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8110    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2595    3.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6536    3.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3551    4.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7536    4.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,585)
3585

>  <Formula> (3,585)
C11H18O

>  <MolWeight> (3,585)
166.26002

>  <Cat> (3,585)
S5342

>  <Name> (3,585)
Dihydrojasmone

>  <Synonyms> (3,585)
N/A

>  <Target> (3,585)
Others

>  <Form> (3,585)
free base

>  <CAS> (3,585)
1128-08-1

>  <URL> (3,585)
http://selleckchem.com/products/dihydrojasmone.html

$$$$
S5343 Vanillic acid.cdx
csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4183    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    2.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    0.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    4.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    4.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361    6.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (3,586)
3586

>  <Formula> (3,586)
C8H8O4

>  <MolWeight> (3,586)
168.14672

>  <Cat> (3,586)
S5343

>  <Name> (3,586)
Vanillic acid

>  <Synonyms> (3,586)
4-hydroxy-3-methoxybenzoic acid

>  <Target> (3,586)
Others

>  <Form> (3,586)
free base

>  <CAS> (3,586)
121-34-6

>  <URL> (3,586)
http://selleckchem.com/products/vanillic-acid.html

$$$$
S5344 1,4-Diaminobutane dihydrochloride.cdx
csChFnd80/03291913072D

  8  5  0  0  0  0  0  0  0  0999 V2000
    8.6366    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8491    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0615    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9993    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.7883    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7883    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (3,587)
3587

>  <Formula> (3,587)
C4H14Cl2N2

>  <MolWeight> (3,587)
161.07336

>  <Cat> (3,587)
S5344

>  <Name> (3,587)
1,4-Diaminobutane dihydrochloride

>  <Synonyms> (3,587)
Putrescine dihydrochloride; Tetramethylenediamine dihydrochloride; 1,4-Butanediamine dihydrochloride

>  <Target> (3,587)
Others

>  <Form> (3,587)
dihydrochloride 

>  <CAS> (3,587)
333-93-7

>  <URL> (3,587)
http://selleckchem.com/products/1-4-diaminobutane-dihydrochloride.html

$$$$
S5345 Nerolidol.cdx
csChFnd80/03291913072D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,588)
3588

>  <Formula> (3,588)
C15H26O

>  <MolWeight> (3,588)
222.36634

>  <Cat> (3,588)
S5345

>  <Name> (3,588)
Nerolidol

>  <Synonyms> (3,588)
Peruviol

>  <Target> (3,588)
Others

>  <Form> (3,588)
free base

>  <CAS> (3,588)
7212-44-4

>  <URL> (3,588)
http://selleckchem.com/products/nerolidol.html

$$$$
S5346 2-Phenylethylamine hydrochloride.cdx
csChFnd80/03291913072D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.4258    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    2.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6354    0.7105    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,589)
3589

>  <Formula> (3,589)
C8H12ClN

>  <MolWeight> (3,589)
157.64058

>  <Cat> (3,589)
S5346

>  <Name> (3,589)
2-Phenylethylamine hydrochloride

>  <Synonyms> (3,589)
¦Â-Phenylethylamine hydrochloride, benzeneethanamine hydrochloride, ¦Â-aminoethylbenzene hydrochlorid

>  <Target> (3,589)
Others

>  <Form> (3,589)
hydrochloride 

>  <CAS> (3,589)
156-28-5

>  <URL> (3,589)
http://selleckchem.com/products/2-phenylethylamine-hydrochloride.html

$$$$
S5348 4-(4-Acetoxyphenyl)-2-butanone.cdx
csChFnd80/03291913072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    7.2812    3.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0507    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0693    1.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7062    3.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9188    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7062    2.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082    2.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    1.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (3,590)
3590

>  <Formula> (3,590)
C12H14O3

>  <MolWeight> (3,590)
206.23776

>  <Cat> (3,590)
S5348

>  <Name> (3,590)
Pherocon (4-(4-Acetoxyphenyl)-2-butanone)

>  <Synonyms> (3,590)
4-(p-Acetoxyphenyl)-2-butanone, 4--(3-Oxobutyl)phenyl acetate

>  <Target> (3,590)
Others

>  <Form> (3,590)
free base

>  <CAS> (3,590)
 3572-06-3

>  <URL> (3,590)
http://selleckchem.com/products/pherocon-4-4-acetoxyphenyl-2-butanone.html

$$$$
S5421 Fluoroquinolonic Acid.cdx
csChFnd80/03291913072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8876    2.6138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736    3.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    3.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736    4.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    2.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5893    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    4.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876    5.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    5.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527    3.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508    5.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876    6.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527    4.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5753    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5612    4.7332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508    6.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4174    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,591)
3591

>  <Formula> (3,591)
C13H9ClFNO3

>  <MolWeight> (3,591)
281.6668632

>  <Cat> (3,591)
S5421

>  <Name> (3,591)
Fluoroquinolonic Acid

>  <Synonyms> (3,591)
Ciprofloxacin Impurity A, Q-Acid 

>  <Target> (3,591)
Anti-infection

>  <Form> (3,591)
free base

>  <CAS> (3,591)
86393-33-1

>  <URL> (3,591)
http://selleckchem.com/products/fluoroquinolonic-acid.html

$$$$
S5436 2-Hydroxycaprylic acid.cdx
csChFnd80/03291913072D

 11 10  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,592)
3592

>  <Formula> (3,592)
C8H16O3

>  <MolWeight> (3,592)
160.21084

>  <Cat> (3,592)
S5436

>  <Name> (3,592)
2-Hydroxycaprylic acid

>  <Synonyms> (3,592)
2-hydroxyoctanoic acid

>  <Target> (3,592)
Others

>  <Form> (3,592)
free base

>  <CAS> (3,592)
617-73-2

>  <URL> (3,592)
http://selleckchem.com/products/2-hydroxycaprylic-acid.html

$$$$
S5443 N,O-Bis(trimethylsilyl)trifluoroacetamide.cdx
csChFnd80/03291913072D

 15 14  0  0  0  0  0  0  0  0999 V2000
    4.1954    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    2.4561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4079    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3175    4.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.8184    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    5.4079    1.4000    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.9228    5.0167    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4395    6.2893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7121    4.7727    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    4.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8079    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0079    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
>  <Mol_ID> (3,593)
3593

>  <Formula> (3,593)
C8H18F3NOSi2

>  <MolWeight> (3,593)
257.4008296

>  <Cat> (3,593)
S5443

>  <Name> (3,593)
BSTFA-TMCS

>  <Synonyms> (3,593)
N/A

>  <Target> (3,593)
Others

>  <Form> (3,593)
free base

>  <CAS> (3,593)
25561-30-2

>  <URL> (3,593)
http://selleckchem.com/products/bstfa-tmcs.html

$$$$
S5446 2-Chloro-1-(4-fluorobenzyl)benzimidazole.cdx
csChFnd80/03291913072D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4885    3.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053    3.2309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692    5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620    2.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2467    1.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022    4.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    5.4813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    5.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6101    1.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0008    4.3561    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5517    2.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0400    0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9230    2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4112    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    1.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7436    0.7617    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  7  2  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,594)
3594

>  <Formula> (3,594)
C14H10ClFN2

>  <MolWeight> (3,594)
260.6940032

>  <Cat> (3,594)
S5446

>  <Name> (3,594)
2-Chloro-1-(4-fluorobenzyl)benzimidazole

>  <Synonyms> (3,594)
N/A

>  <Target> (3,594)
Others

>  <Form> (3,594)
free base

>  <CAS> (3,594)
84946-20-3

>  <URL> (3,594)
http://selleckchem.com/products/2-chloro-1-4-fluorobenzyl-benzimidazole.html

$$$$
S5447 Triprolidine hydrochloride monohydrate.cdx
csChFnd80/03291913072D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6234    5.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    6.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    6.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    3.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    3.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    7.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481    5.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    8.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    6.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    6.3065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    5.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4159    7.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5100    6.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7945    7.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0921    2.3496    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9065    0.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,595)
3595

>  <Formula> (3,595)
C19H25ClN2O

>  <MolWeight> (3,595)
332.8676

>  <Cat> (3,595)
S5447

>  <Name> (3,595)
Triprolidine Hydrochloride

>  <Synonyms> (3,595)
N/A

>  <Target> (3,595)
Histamine Receptor

>  <Form> (3,595)
hydrochloride, hydrate

>  <CAS> (3,595)
6138-79-0

>  <URL> (3,595)
http://selleckchem.com/products/triprolidine-hydrochloride.html

$$$$
S5449 3-Methoxybenzamide.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2184    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    0.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,596)
3596

>  <Formula> (3,596)
C8H9NO2

>  <MolWeight> (3,596)
151.16256

>  <Cat> (3,596)
S5449

>  <Name> (3,596)
3-Methoxybenzamide

>  <Synonyms> (3,596)
3-MBA

>  <Target> (3,596)
Transferase

>  <Form> (3,596)
free base

>  <CAS> (3,596)
5813-86-5

>  <URL> (3,596)
http://selleckchem.com/products/3-methoxybenzamide.html

$$$$
S5479 Cloperastine hydrochloride.cdx
csChFnd80/03291913072D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6526    2.8106    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8649    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    4.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    2.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313    2.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    0.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769    7.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117    0.0276    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2919    6.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769    8.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295    7.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3025    9.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295    8.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5455    3.3321    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,597)
3597

>  <Formula> (3,597)
C20H25Cl2NO

>  <MolWeight> (3,597)
366.3246

>  <Cat> (3,597)
S5479

>  <Name> (3,597)
Cloperastine hydrochloride

>  <Synonyms> (3,597)
HT-11 hydrochloride

>  <Target> (3,597)
Histamine Receptor

>  <Form> (3,597)
hydrochloride 

>  <CAS> (3,597)
14984-68-0

>  <URL> (3,597)
http://selleckchem.com/products/cloperastine-hydrochloride.html

$$$$
S5481 Molindone hydrochloride.cdx
csChFnd80/03291913072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8866    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1911    4.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    4.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1911    2.3598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0206    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6292    5.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    4.1805    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6416    6.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4206    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137    6.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    4.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    6.2764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    6.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184    8.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    8.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    9.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,598)
3598

>  <Formula> (3,598)
C16H25ClN2O2

>  <MolWeight> (3,598)
312.8349

>  <Cat> (3,598)
S5481

>  <Name> (3,598)
Molindone hydrochloride

>  <Synonyms> (3,598)
N/A

>  <Target> (3,598)
Dopamine Receptor

>  <Form> (3,598)
hydrochloride 

>  <CAS> (3,598)
 15622-65-8

>  <URL> (3,598)
http://selleckchem.com/products/molindone-hydrochloride.html

$$$$
S5492 Econazole.cdx
csChFnd80/03291913072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    3.7835    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    6.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4866    1.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    6.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0023    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7023    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5832    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,599)
3599

>  <Formula> (3,599)
C18H15Cl3N2O

>  <MolWeight> (3,599)
381.6835

>  <Cat> (3,599)
S5492

>  <Name> (3,599)
Econazole

>  <Synonyms> (3,599)
N/A

>  <Target> (3,599)
Anti-infection

>  <Form> (3,599)
free base

>  <CAS> (3,599)
27220-47-9

>  <URL> (3,599)
http://selleckchem.com/products/econazole.html

$$$$
S5497 Iopanoic acid.cdx
csChFnd80/03291913072D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1999    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  8 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,600)
3600

>  <Formula> (3,600)
C11H12I3NO2

>  <MolWeight> (3,600)
570.93189

>  <Cat> (3,600)
S5497

>  <Name> (3,600)
Iopanoic acid

>  <Synonyms> (3,600)
Acidum iopanoicum, Iodopanoic acid

>  <Target> (3,600)
Others

>  <Form> (3,600)
free base

>  <CAS> (3,600)
96-83-3

>  <URL> (3,600)
http://selleckchem.com/products/iopanoic-acid.html

$$$$
S5498 Betahistine mesylate.cdx
csChFnd80/03291913072D

 20 18  0  0  0  0  0  0  0  0999 V2000
    2.4443    6.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443    7.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    5.6496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    5.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    8.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    6.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0915    5.7981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1996    6.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4397    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  2  0  0  0  0
M  END
>  <Mol_ID> (3,601)
3601

>  <Formula> (3,601)
C10H20N2O6S2

>  <MolWeight> (3,601)
328.4056

>  <Cat> (3,601)
S5498

>  <Name> (3,601)
Betahistine mesylate

>  <Synonyms> (3,601)
N/A

>  <Target> (3,601)
Histamine Receptor

>  <Form> (3,601)
dimethanesulfonate 

>  <CAS> (3,601)
54856-23-4

>  <URL> (3,601)
http://selleckchem.com/products/betahistine-mesylate.html

$$$$
S5509 4-Aminophenol.cdx
csChFnd80/03291913072D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.4104    1.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    2.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5059    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5059    2.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2044    1.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6182    1.2113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (3,602)
3602

>  <Formula> (3,602)
C6H7NO

>  <MolWeight> (3,602)
109.12588

>  <Cat> (3,602)
S5509

>  <Name> (3,602)
4-Aminophenol

>  <Synonyms> (3,602)
p-Aminophenol, para-Aminophenol, 4-hydroxyaniline, p-hydroxyaniline

>  <Target> (3,602)
Others

>  <Form> (3,602)
free base

>  <CAS> (3,602)
123-30-8

>  <URL> (3,602)
http://selleckchem.com/products/4-aminophenol.html

$$$$
S5520 Phenidone.cdx
csChFnd80/03291913072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.2221    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600    5.0190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948    5.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320    6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320    6.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7588    7.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (3,603)
3603

>  <Formula> (3,603)
C9H10N2O

>  <MolWeight> (3,603)
162.1885

>  <Cat> (3,603)
S5520

>  <Name> (3,603)
Phenidone

>  <Synonyms> (3,603)
1-phenyl-3-pyrazolidinone

>  <Target> (3,603)
COX,Lipoxygenase

>  <Form> (3,603)
free base

>  <CAS> (3,603)
92-43-3

>  <URL> (3,603)
http://selleckchem.com/products/phenidone.html

$$$$
GSK'963.cdx
csChFnd80/03291913072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7836    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669    4.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388    4.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8299    5.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8911    4.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (3,604)
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>  <Target> (3,604)
NF-¦ÊB,TNF-alpha

>  <Form> (3,604)
free base

>  <CAS> (3,604)
2049868-46-2

>  <URL> (3,604)
http://selleckchem.com/products/gsk963.html

$$$$
bpV (HOpic).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,605)
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>  <Formula> (3,605)
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>  <MolWeight> (3,605)
347.23596

>  <Cat> (3,605)
S8651

>  <Name> (3,605)
bpV (HOpic)

>  <Synonyms> (3,605)
Bisperoxovanadium(HOpic)

>  <Target> (3,605)
PTEN

>  <Form> (3,605)
potassium 

>  <CAS> (3,605)
722494-26-0

>  <URL> (3,605)
http://selleckchem.com/products/bpv-hopic.html

$$$$
79-6 (CID5721353, BCL6 inhibitor).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,606)
3606

>  <Formula> (3,606)
C15H9BrN2O6S2

>  <MolWeight> (3,606)
457.27576

>  <Cat> (3,606)
S8250

>  <Name> (3,606)
79-6 (CID5721353, BCL6 inhibitor)

>  <Synonyms> (3,606)
N/A

>  <Target> (3,606)
Bcl-6

>  <CAS> (3,606)
301356-95-6

>  <URL> (3,606)
http://selleckchem.com/products/79-6-cid5721353-bcl6-inhibitor.html

$$$$
Anlotinib (AL3818).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,607)
3607

>  <Formula> (3,607)
C23H24Cl2FN3O3

>  <MolWeight> (3,607)
480.3593632

>  <Cat> (3,607)
S8726

>  <Name> (3,607)
Anlotinib (AL3818) dihydrochloride

>  <Synonyms> (3,607)
N/A

>  <Target> (3,607)
VEGFR

>  <Form> (3,607)
dihydrochloride 

>  <CAS> (3,607)
1360460-82-7

>  <URL> (3,607)
http://selleckchem.com/products/anlotinib-al3818.html

$$$$
DCC-2618.cdx
csChFnd80/03291913072D

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3608

>  <Formula> (3,608)
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>  <MolWeight> (3,608)
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>  <Cat> (3,608)
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>  <Name> (3,608)
DCC-2618

>  <Synonyms> (3,608)
N/A

>  <Target> (3,608)
c-Kit

>  <CAS> (3,608)
 1225278-16-9

>  <URL> (3,608)
http://selleckchem.com/products/dcc-2618.html

$$$$
FGF401.cdx
csChFnd80/03291913072D

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free base

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1708971-55-4

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http://selleckchem.com/products/fgf401.html

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ISO-1.cdx
csChFnd80/03291913072D

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Immunology & Inflammation related

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free base

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478336-92-4

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http://selleckchem.com/products/iso-1.html

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PK11007.cdx
csChFnd80/03291913072D

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p53

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free base

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38275-34-2

>  <URL> (3,611)
http://selleckchem.com/products/pk11007.html

$$$$
S3772 5-Hydroxymethylfurfural.cdx
csChFnd80/03291913072D

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3612

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C6H6O3

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S3772

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5-Hydroxymethylfurfural

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N/A

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free base

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67-47-0

>  <URL> (3,612)
http://selleckchem.com/products/5-hydroxymethylfurfural.html

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S3792 Guggulsterone E&Z.cdx
csChFnd80/03291913072D

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C21H28O2

>  <MolWeight> (3,613)
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>  <Cat> (3,613)
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Guggulsterone E&Z

>  <Synonyms> (3,613)
N/A

>  <Target> (3,613)
FXR

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free base

>  <CAS> (3,613)
95975-55-6

>  <URL> (3,613)
http://selleckchem.com/products/guggulsterone.html

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S3805 Stevioside.cdx
csChFnd80/03291913072D

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  8  9  1  1  0  0  0
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 30 36  1  0  0  0  0
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 41 46  1  0  0  0  0
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 47 52  1  0  0  0  0
  2 53  1  1  0  0  0
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 11 56  1  1  0  0  0
 19 57  2  0  0  0  0
  9 58  2  0  0  0  0
M  END
>  <Mol_ID> (3,614)
3614

>  <Formula> (3,614)
C38H60O18

>  <MolWeight> (3,614)
804.8722

>  <Cat> (3,614)
S3805

>  <Name> (3,614)
Stevioside

>  <Synonyms> (3,614)
N/A

>  <Target> (3,614)
Others

>  <Form> (3,614)
free base

>  <CAS> (3,614)
57817-89-7

>  <URL> (3,614)
http://selleckchem.com/products/stevioside.html

$$$$
S3972 Lobeline  hydrochloride.cdx
csChFnd80/03291913072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    8.4862    3.4827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    2.7837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0714    3.4827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2788    1.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9008    3.4827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2788    5.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1198    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5575    1.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    0.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  1  0  0  0
  5 10  1  0  0  0  0
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M  END
>  <Mol_ID> (3,615)
3615

>  <Formula> (3,615)
C22H28ClNO2

>  <MolWeight> (3,615)
373.91622

>  <Cat> (3,615)
S3972

>  <Name> (3,615)
Lobeline hydrochloride

>  <Synonyms> (3,615)
N/A

>  <Target> (3,615)
AChR,Opioid Receptor

>  <Form> (3,615)
hydrochloride 

>  <CAS> (3,615)
134-63-4

>  <URL> (3,615)
http://selleckchem.com/products/lobeline-hydrochloride.html

$$$$
S4590 Dithranol.cdx
csChFnd80/03291913072D

 17 19  0  0  0  0  0  0  0  0999 V2000
    4.8038    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2091    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
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 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,616)
3616

>  <Formula> (3,616)
C14H10O3

>  <MolWeight> (3,616)
226.2274

>  <Cat> (3,616)
S4590

>  <Name> (3,616)
Dithranol

>  <Synonyms> (3,616)
Anthralin; cignoline; 1,8,9-trihydroxyanthracene

>  <Target> (3,616)
Others

>  <Form> (3,616)
free base

>  <CAS> (3,616)
1143-38-0

>  <URL> (3,616)
http://selleckchem.com/products/dithranol.html

$$$$
S4833 Cefoxitin sodium.cdx
csChFnd80/03291913072D

 30 31  0  0  0  0  0  0  0  0999 V2000
    8.6520    4.7120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2522    4.7335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6736    6.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0519    4.6904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6305    3.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    6.1334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291    4.0523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6787    7.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7331    3.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4074    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    6.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    4.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2041    2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 29  1  6  0  0  0
  3  8  2  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
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 12 15  1  0  0  0  0
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 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (3,617)
3617

>  <Formula> (3,617)
C16H16N3NaO7S2

>  <MolWeight> (3,617)
449.43391

>  <Cat> (3,617)
S4833

>  <Name> (3,617)
Cefoxitin sodium

>  <Synonyms> (3,617)
N/A

>  <Target> (3,617)
Anti-infection

>  <Form> (3,617)
sodium salt

>  <CAS> (3,617)
33564-30-6

>  <URL> (3,617)
http://selleckchem.com/products/cefoxitin-sodium.html

$$$$
S4845 Rabeprazole.cdx
csChFnd80/03291913072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4344    3.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344    1.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    3.6191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    3.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619    1.3239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318    1.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937    2.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136    1.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905    2.4337    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.6923    1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6855    3.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0857    1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8083    2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7890    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2626    2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1169    3.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9769    1.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9498    3.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3781    3.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0685    4.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4734    4.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1698    6.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
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 14 17  1  0  0  0  0
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 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,618)
3618

>  <Formula> (3,618)
C18H21N3O3S

>  <MolWeight> (3,618)
359.44264

>  <Cat> (3,618)
S4845

>  <Name> (3,618)
Rabeprazole

>  <Synonyms> (3,618)
N/A

>  <Target> (3,618)
Proton Pump

>  <Form> (3,618)
free base

>  <CAS> (3,618)
117976-89-3

>  <URL> (3,618)
http://selleckchem.com/products/rabeprazole.html

$$$$
S4846 Meropenem Trihydrate.cdx
csChFnd80/03291913072D

 31 30  0  0  0  0  0  0  0  0999 V2000
   11.7775    2.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7757    4.1517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1096    2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3791    2.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3758    4.1475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1067    4.5859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9310    3.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5442    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3891    1.7584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9758    4.1475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5374    5.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3310    3.4564    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8965    0.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5542    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752    2.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2764    5.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4631    2.6311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7761    3.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5061    1.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6358    1.9962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8497    0.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0351    2.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6949    3.2770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7745    0.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0941    3.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9554    4.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3737    5.5475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5546    5.5292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   24.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   24.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   15.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
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  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  1  0  0  0
 17 12  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  1  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
  5 27  1  1  0  0  0
  2 28  1  6  0  0  0
M  END
>  <Mol_ID> (3,619)
3619

>  <Formula> (3,619)
C17H31N3O8S

>  <MolWeight> (3,619)
437.50834

>  <Cat> (3,619)
S4846

>  <Name> (3,619)
Meropenem Trihydrate

>  <Synonyms> (3,619)
N/A

>  <Target> (3,619)
Anti-infection

>  <Form> (3,619)
trihydrate 

>  <CAS> (3,619)
119478-56-7

>  <URL> (3,619)
http://selleckchem.com/products/meropenem-trihydrate.html

$$$$
S4850 Flucloxacillin sodium.cdx
csChFnd80/03291913072D

 32 34  0  0  0  0  0  0  0  0999 V2000
    8.8576    5.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8576    3.7026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1894    5.5683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4455    5.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4455    3.7026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1894    3.2951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0390    4.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5855    6.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868    6.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868    2.7152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3306    5.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3592    3.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6037    7.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1549    3.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330    2.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770    4.3340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903    3.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    1.3319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817    0.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3213    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    4.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069    4.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7324    6.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259    4.6613    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246    5.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3604    6.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8288    2.3191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1727    7.2872    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 31  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (3,620)
3620

>  <Formula> (3,620)
C19H16ClFN3NaO5S

>  <MolWeight> (3,620)
475.8536132

>  <Cat> (3,620)
S4850

>  <Name> (3,620)
Flucloxacillin sodium

>  <Synonyms> (3,620)
floxacillin sodium

>  <Target> (3,620)
Anti-infection

>  <Form> (3,620)
sodium salt 

>  <CAS> (3,620)
1847-24-1

>  <URL> (3,620)
http://selleckchem.com/products/flucloxacillin-sodium.html

$$$$
S4853 Ecabet sodium.cdx
csChFnd80/03291913072D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4246    4.8817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6320    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    3.4844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2126    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    6.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    4.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    6.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.7894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6320    2.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    3.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    7.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    1.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    6.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    9.0901    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5207    1.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2697    7.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357   10.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2375    9.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375    9.0901    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2697    9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    6.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670    2.1054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433    9.1157    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 27  1  6  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  6  0  0  0
  8 16  1  1  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,621)
3621

>  <Formula> (3,621)
C20H27NaO5S

>  <MolWeight> (3,621)
402.48015

>  <Cat> (3,621)
S4853

>  <Name> (3,621)
Ecabet sodium

>  <Synonyms> (3,621)
TA-2711, TA-2711E

>  <Target> (3,621)
Others

>  <Form> (3,621)
sodium salt 

>  <CAS> (3,621)
86408-72-2

>  <URL> (3,621)
http://selleckchem.com/products/ecabet-sodium.html

$$$$
S4865 Cefetamet pivoxil hydrochloride.cdx
csChFnd80/03291913072D

 37 38  0  0  0  0  0  0  0  0999 V2000
    7.2826    4.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2826    6.2123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4916    4.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8767    4.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    6.2123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4989    6.9145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916    2.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8875    3.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4873    6.2123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7189    6.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9062    4.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6881    6.2199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2423    9.9197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3286    8.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877    5.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    4.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518   10.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1876    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    3.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6535    0.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7658    2.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4533    0.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8872    7.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
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 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 28 34  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,622)
3622

>  <Formula> (3,622)
C20H26ClN5O7S2

>  <MolWeight> (3,622)
548.03274

>  <Cat> (3,622)
S4865

>  <Name> (3,622)
Cefetamet pivoxil hydrochloride

>  <Synonyms> (3,622)
N/A

>  <Target> (3,622)
Anti-infection

>  <Form> (3,622)
hydrochloride 

>  <CAS> (3,622)
111696-23-2

>  <URL> (3,622)
http://selleckchem.com/products/cefetamet-pivoxil-hydrochloride.html

$$$$
S4873 Dicyclanil.cdx
csChFnd80/03291913072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  3  0  0  0  0
M  END
>  <Mol_ID> (3,623)
3623

>  <Formula> (3,623)
C8H10N6

>  <MolWeight> (3,623)
190.2052

>  <Cat> (3,623)
S4873

>  <Name> (3,623)
Dicyclanil

>  <Synonyms> (3,623)
N/A

>  <Target> (3,623)
Others

>  <Form> (3,623)
free base

>  <CAS> (3,623)
112636-83-6

>  <URL> (3,623)
http://selleckchem.com/products/dicyclanil.html

$$$$
S4955 Acetosyringone.cdx
csChFnd80/03291913072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4434    2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    2.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496    0.6946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217    4.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186    2.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6651    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    4.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    4.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (3,624)
3624

>  <Formula> (3,624)
C10H12O4

>  <MolWeight> (3,624)
196.19988

>  <Cat> (3,624)
S4955

>  <Name> (3,624)
Acetosyringone

>  <Synonyms> (3,624)
Acetosyringenin

>  <Target> (3,624)
Others

>  <Form> (3,624)
free base

>  <CAS> (3,624)
2478-38-8

>  <URL> (3,624)
http://selleckchem.com/products/acetosyringone.html

$$$$
S4992 Nanofin.cdx
csChFnd80/03291913072D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4309    2.7907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    2.0879    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6379    2.0879    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2239    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618    2.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (3,625)
3625

>  <Formula> (3,625)
C7H15N

>  <MolWeight> (3,625)
113.2007

>  <Cat> (3,625)
S4992

>  <Name> (3,625)
Nanofin

>  <Synonyms> (3,625)
2,6-Dimethylpiperidine; Lupetidine; Naniopinum

>  <Target> (3,625)
AChR

>  <CAS> (3,625)
504-03-0

>  <URL> (3,625)
http://selleckchem.com/products/nanofin.html

$$$$
S4996 AN-2690.cdx
csChFnd80/03291913072D

 11 12  0  0  0  0  0  0  0  0999 V2000
    5.7916    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687    2.5325    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013    3.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,626)
3626

>  <Formula> (3,626)
C7H6BFO2

>  <MolWeight> (3,626)
151.9307432

>  <Cat> (3,626)
S4996

>  <Name> (3,626)
Tavaborole (AN-2690)

>  <Synonyms> (3,626)
N/A

>  <Target> (3,626)
Anti-infection

>  <Form> (3,626)
free base

>  <CAS> (3,626)
174671-46-6

>  <URL> (3,626)
http://selleckchem.com/products/tavaborole-an-2690.html

$$$$
S5011 Disodium Phosphate.cdx
csChFnd80/03291913072D

  1  0  0  0  0  0  0  0  0  0999 V2000
  114.0866 -148.6984    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
?Na2HPO4?
M  END
>  <Mol_ID> (3,627)
3627

>  <Formula> (3,627)
R

>  <Cat> (3,627)
S5011

>  <Name> (3,627)
Disodium Phosphate

>  <Synonyms> (3,627)
Disodium hydrogen orthophosphate, Sodium hydrogen phosphate, Sodium phosphate dibasic

>  <Target> (3,627)
Others

>  <Form> (3,627)
disodium salt

>  <CAS> (3,627)
7558-79-4

>  <URL> (3,627)
http://selleckchem.com/products/disodium-phosphate.html

$$$$
S5069 Dabrafenib Mesylate.cdx
csChFnd80/03291913072D

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9777    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.1777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.3777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    5.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    2.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.6777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    6.0777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2152    6.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    6.0700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7847    7.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1770    7.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1470    8.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7947    8.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2695    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2291    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5202    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8517    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8921    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6010    2.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2236    0.5042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7938    3.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1938    3.4356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.1938    4.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5938    3.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1938    2.0356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  8  2  0  0  0  0
  8  1  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 33 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (3,628)
3628

>  <Formula> (3,628)
C24H24F3N5O5S3

>  <MolWeight> (3,628)
615.6680696

>  <Cat> (3,628)
S5069

>  <Name> (3,628)
Dabrafenib Mesylate

>  <Synonyms> (3,628)
GSK2118436 Mesylate

>  <Target> (3,628)
Raf

>  <Form> (3,628)
mesylate

>  <CAS> (3,628)
1195768-06-9

>  <URL> (3,628)
http://selleckchem.com/products/dabrafenib-mesylate.html

$$$$
S5072 Rosuvastatin.cdx
csChFnd80/03291913072D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  4 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  2  0  0  0  0
 20 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 20  1  0  0  0  0
 29 32  1  0  0  0  0
 15 33  1  1  0  0  0
M  END
>  <Mol_ID> (3,629)
3629

>  <Formula> (3,629)
C22H28FN3O6S

>  <MolWeight> (3,629)
481.5376232

>  <Cat> (3,629)
S5072

>  <Name> (3,629)
Rosuvastatin

>  <Synonyms> (3,629)
N/A

>  <Target> (3,629)
HMG-CoA Reductase

>  <CAS> (3,629)
287714-41-4

>  <URL> (3,629)
http://selleckchem.com/products/rosuvastatin.html

$$$$
S5137 O-Phospho-L-serine.cdx
csChFnd80/03291913072D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (3,630)
3630

>  <Formula> (3,630)
C3H8NO6P

>  <MolWeight> (3,630)
185.072481

>  <Cat> (3,630)
S5137

>  <Name> (3,630)
O-Phospho-L-serine

>  <Synonyms> (3,630)
Dexfosfoserine

>  <Target> (3,630)
GluR

>  <Form> (3,630)
free base

>  <CAS> (3,630)
407-41-0

>  <URL> (3,630)
http://selleckchem.com/products/o-phospho-l-serine.html

$$$$
S5153 Tetrahydroberberine.cdx
csChFnd80/03291913072D

 25 29  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.9523    7.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    8.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 15 17  1  0  0  0  0
 14 16  1  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
  7 21  2  0  0  0  0
  8 18  2  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 24 25  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,631)
3631

>  <Formula> (3,631)
C20H21NO4

>  <MolWeight> (3,631)
339.38504

>  <Cat> (3,631)
S5153

>  <Name> (3,631)
Tetrahydroberberine

>  <Synonyms> (3,631)
Canadine

>  <Target> (3,631)
Dopamine Receptor,5-HT Receptor

>  <Form> (3,631)
free base

>  <CAS> (3,631)
522-97-4

>  <URL> (3,631)
http://selleckchem.com/products/tetrahydroberberine.html

$$$$
S5320 Octinoxate.cdx
csChFnd80/03291913072D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.8576    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343    2.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0701    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450    0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2825    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    0.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4949    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7074    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4949    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9198    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1323    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3447    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1323    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7696    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9820    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  4  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,632)
3632

>  <Formula> (3,632)
C18H26O3

>  <MolWeight> (3,632)
290.39724

>  <Cat> (3,632)
S5320

>  <Name> (3,632)
Octinoxate

>  <Synonyms> (3,632)
Octyl methoxycinnamate, ethylhexyl methoxycinnamate

>  <Target> (3,632)
Others

>  <Form> (3,632)
free base

>  <CAS> (3,632)
5466-77-3 

>  <URL> (3,632)
http://selleckchem.com/products/octinoxate.html

$$$$
S5322 Sodium gualenate.cdx
csChFnd80/03291913072D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.5728    5.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161    3.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    5.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666    5.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4159    3.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536    2.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8380    5.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    7.2576    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542    4.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278    6.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2509    2.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677    2.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0961    7.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    7.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    8.6576    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8775    3.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064    8.7146    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  7  2  0  0  0  0
  6 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,633)
3633

>  <Formula> (3,633)
C15H17NaO3S

>  <MolWeight> (3,633)
300.34845

>  <Cat> (3,633)
S5322

>  <Name> (3,633)
Sodium gualenate

>  <Synonyms> (3,633)
Guaiazulenesulfonate sodium

>  <Target> (3,633)
Immunology & Inflammation related

>  <Form> (3,633)
sodium salt

>  <CAS> (3,633)
6223-35-4

>  <URL> (3,633)
http://selleckchem.com/products/sodium-gualenate.html

$$$$
S5325 Nitisinone.cdx
csChFnd80/03291913072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    3.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.5125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7869    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.4126    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2748    6.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    6.1126    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,634)
3634

>  <Formula> (3,634)
C14H10F3NO5

>  <MolWeight> (3,634)
329.2281096

>  <Cat> (3,634)
S5325

>  <Name> (3,634)
Nitisinone

>  <Synonyms> (3,634)
N/A

>  <Target> (3,634)
Others

>  <Form> (3,634)
free base

>  <CAS> (3,634)
104206-65-7

>  <URL> (3,634)
http://selleckchem.com/products/nitisinone.html

$$$$
S5327 Meisoindigo.cdx
csChFnd80/03291913072D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.7564    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.1294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    4.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    7.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
 11  2  2  0  0  0  0
  5  3  1  0  0  0  0
  9  3  1  0  0  0  0
 13  4  1  0  0  0  0
  4  8  1  0  0  0  0
  7  5  1  0  0  0  0
 12  5  2  0  0  0  0
  8  6  2  0  0  0  0
 14  6  1  0  0  0  0
  7 10  1  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 16  9  2  0  0  0  0
 17 10  2  0  0  0  0
 18 14  2  0  0  0  0
 15 19  2  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  2  0  0  0  0
M  END
>  <Mol_ID> (3,635)
3635

>  <Formula> (3,635)
C17H12N2O2

>  <MolWeight> (3,635)
276.28938

>  <Cat> (3,635)
S5327

>  <Name> (3,635)
Meisoindigo

>  <Synonyms> (3,635)
N-Methylisoindigotin, Methylisoindigotin, Dian III

>  <Target> (3,635)
Others

>  <Form> (3,635)
free base

>  <CAS> (3,635)
97207-47-1

>  <URL> (3,635)
http://selleckchem.com/products/meisoindigo.html

$$$$
S5329 FAAH-IN-2.cdx
csChFnd80/03291913072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,636)
3636

>  <Formula> (3,636)
C15H11ClFN3O2

>  <MolWeight> (3,636)
319.7181432

>  <Cat> (3,636)
S5329

>  <Name> (3,636)
FAAH-IN-2

>  <Synonyms> (3,636)
N/A

>  <Target> (3,636)
FAAH

>  <Form> (3,636)
free base

>  <CAS> (3,636)
184475-71-6

>  <URL> (3,636)
http://selleckchem.com/products/faah-in-2.html

$$$$
S5341 Metroprolol succinate.cdx
csChFnd80/03291913072D

 46 45  0  0  0  0  0  0  0  0999 V2000
    7.3289    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3314    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1069    2.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5413    2.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1137    0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7501    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643    2.8054    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6775    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1759    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643    4.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3888    2.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6010    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8135    2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6010    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5942    4.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8066    5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3818    5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0191    4.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1693    4.4812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3818    6.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2315    5.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0191    3.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877    7.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2903    6.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    8.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5002    8.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    5.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8619    7.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7089    7.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    6.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9232    8.3663    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6365    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    7.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9232    9.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    6.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3476    8.3671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5598    7.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7723    8.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5598    6.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
M  END
>  <Mol_ID> (3,637)
3637

>  <Formula> (3,637)
C34H56N2O10

>  <MolWeight> (3,637)
652.81584

>  <Cat> (3,637)
S5341

>  <Name> (3,637)
Metroprolol succinate

>  <Synonyms> (3,637)
Metoprolol succinate

>  <Target> (3,637)
Adrenergic Receptor

>  <Form> (3,637)
succinate

>  <CAS> (3,637)
98418-47-4

>  <URL> (3,637)
http://selleckchem.com/products/metroprolol-succinate.html

$$$$
S5349 Ethyl chrysanthemumate.cdx
csChFnd80/03291913072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1123    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0373    2.1123    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3373    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4098    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    2.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.2123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,638)
3638

>  <Formula> (3,638)
C12H20O2

>  <MolWeight> (3,638)
196.286

>  <Cat> (3,638)
S5349

>  <Name> (3,638)
Ethyl chrysanthemumate

>  <Synonyms> (3,638)
Chrysanthemic acid ethyl ester

>  <Target> (3,638)
Others

>  <CAS> (3,638)
97-41-6

>  <URL> (3,638)
http://selleckchem.com/products/ethyl-chrysanthemumate.html

$$$$
S5154 Tetrahydropiperine.cdx
csChFnd80/03291913072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
>  <Mol_ID> (3,639)
3639

>  <Formula> (3,639)
C17H23NO3

>  <MolWeight> (3,639)
289.36942

>  <Cat> (3,639)
S5154

>  <Name> (3,639)
Tetrahydropiperine

>  <Synonyms> (3,639)
Cosmoperine

>  <Target> (3,639)
Others

>  <Form> (3,639)
free base

>  <CAS> (3,639)
23434-88-0

>  <URL> (3,639)
http://selleckchem.com/products/tetrahydropiperine.html

$$$$
S5155 Raffinose.cdx
csChFnd80/03291913072D

 34 36  0  0  0  0  0  0  0  0999 V2000
   11.4913    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4975    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2882    2.1053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2944    3.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0851    4.2107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0912    5.6105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4751   10.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3247   10.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3126    7.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695    3.5160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6602    4.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633    2.1160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6479    1.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0727    1.4106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0665    0.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    7.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 12 11  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 12 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  6  0  0  0
  5 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
  3 32  1  0  0  0  0
 32 33  1  6  0  0  0
 13 34  1  0  0  0  0
M  END
>  <Mol_ID> (3,640)
3640

>  <Formula> (3,640)
C18H32O16

>  <MolWeight> (3,640)
504.43708

>  <Cat> (3,640)
S5155

>  <Name> (3,640)
Raffinose

>  <Synonyms> (3,640)
Melitose, Melitriose

>  <Target> (3,640)
Others

>  <Form> (3,640)
free base

>  <CAS> (3,640)
512-69-6

>  <URL> (3,640)
http://selleckchem.com/products/raffinose.html

$$$$
S5156 4-Methoxysalicylaldehyde.cdx
csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2241    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130    2.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    0.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    4.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    4.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    4.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    6.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0195    6.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371    6.9859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,641)
3641

>  <Formula> (3,641)
C8H8O3

>  <MolWeight> (3,641)
152.14732

>  <Cat> (3,641)
S5156

>  <Name> (3,641)
4-Methoxysalicylaldehyde

>  <Synonyms> (3,641)
2-Hydroxy-4-methoxybenzaldehyde 

>  <Target> (3,641)
Others

>  <Form> (3,641)
free base

>  <CAS> (3,641)
673-22-3

>  <URL> (3,641)
http://selleckchem.com/products/4-methoxysalicylaldehyde.html

$$$$
S5158 alpha-Naphthoflavone.cdx
csChFnd80/03291913072D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 13  2  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,642)
3642

>  <Formula> (3,642)
C19H12O2

>  <MolWeight> (3,642)
272.29738

>  <Cat> (3,642)
S5158

>  <Name> (3,642)
alpha-Naphthoflavone

>  <Synonyms> (3,642)
7,8-benzoflavone

>  <Target> (3,642)
Aromatase

>  <Form> (3,642)
free base

>  <CAS> (3,642)
604-59-1

>  <URL> (3,642)
http://selleckchem.com/products/alpha-naphthoflavone.html

$$$$
S5213 Piroctone Olamine.cdx
csChFnd80/03291913072D

 21 20  0  0  0  0  0  0  0  0999 V2000
    6.0623    3.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.6355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    4.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5020    3.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    1.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.3462    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2915    5.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5008    4.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7144    2.6477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    6.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    4.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    4.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  2  0  0  0  0
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  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,643)
3643

>  <Formula> (3,643)
C16H30N2O3

>  <MolWeight> (3,643)
298.421

>  <Cat> (3,643)
S5213

>  <Name> (3,643)
Piroctone Olamine

>  <Synonyms> (3,643)
piroctone ethanolamine

>  <Target> (3,643)
Anti-infection

>  <CAS> (3,643)
68890-66-4

>  <URL> (3,643)
http://selleckchem.com/products/piroctone-olamine.html

$$$$
S5234 Nintedanib Ethanesulfonate Salt.cdx
csChFnd80/03291913072D

 46 49  0  0  0  0  0  0  0  0999 V2000
    7.3937    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8363    6.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840    5.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4941    6.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    8.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    8.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1987    7.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    5.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    6.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1242    9.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4936    9.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4303    8.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    7.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262   10.8811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2956   11.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6579   12.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2855   10.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6378   10.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6278    9.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9801    9.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3424   11.2693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3525   12.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0002   11.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6947   11.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9362   11.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4689    4.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6813    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2565    4.0011    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9565    2.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5565    5.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0440    3.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
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 10 12  1  0  0  0  0
  7 10  1  0  0  0  0
  2 13  2  0  0  0  0
 15 16  1  0  0  0  0
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 15 20  2  0  0  0  0
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 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 22 27  2  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
 31 32  1  0  0  0  0
 28 29  1  0  0  0  0
 28 39  1  0  0  0  0
 25 28  1  0  0  0  0
 21 22  1  0  0  0  0
 14 21  1  0  0  0  0
  3 14  2  0  0  0  0
 12 40  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (3,644)
3644

>  <Formula> (3,644)
C33H39N5O7S

>  <MolWeight> (3,644)
649.75706

>  <Cat> (3,644)
S5234

>  <Name> (3,644)
Nintedanib Ethanesulfonate Salt

>  <Synonyms> (3,644)
Intedanib, BIBF 1120

>  <Target> (3,644)
VEGFR,FGFR,PDGFR

>  <Form> (3,644)
ethanesulfonate 

>  <CAS> (3,644)
656247-18-6

>  <URL> (3,644)
http://selleckchem.com/products/nintedanib-ethanesulfonate-salt.html

$$$$
S5237 Dihydroartemisinic acid.cdx
csChFnd80/03291913072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.1399    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3523    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7772    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7772    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9896    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2020    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7772    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 10 16  1  6  0  0  0
  6 17  1  6  0  0  0
  5 18  1  6  0  0  0
  7 19  1  6  0  0  0
  3 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,645)
3645

>  <Formula> (3,645)
C15H24O2

>  <MolWeight> (3,645)
236.34986

>  <Cat> (3,645)
S5237

>  <Name> (3,645)
Dihydroartemisinic acid

>  <Synonyms> (3,645)
N/A

>  <Target> (3,645)
Others

>  <Form> (3,645)
free base

>  <CAS> (3,645)
85031-59-0

>  <URL> (3,645)
http://selleckchem.com/products/dihydroartemisinic-acid.html

$$$$
S5248 Apatinib.cdx
csChFnd80/03291913072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6340    4.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    4.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    2.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082    2.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    4.1964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.1051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0555    4.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2762    6.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5005    6.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6243    5.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7149    7.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4703    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4703    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
  7 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 23 24  3  0  0  0  0
 18 23  1  0  0  0  0
 15 18  1  0  0  0  0
  9 12  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,646)
3646

>  <Formula> (3,646)
C24H23N5O

>  <MolWeight> (3,646)
397.47232

>  <Cat> (3,646)
S5248

>  <Name> (3,646)
Apatinib

>  <Synonyms> (3,646)
YN968D1

>  <Target> (3,646)
VEGFR,c-RET

>  <Form> (3,646)
free base

>  <CAS> (3,646)
811803-05-1

>  <URL> (3,646)
http://selleckchem.com/products/apatinib.html

$$$$
S5256 Benproperine phosphate.cdx
csChFnd80/03291913072D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4512    0.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637    0.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    2.8212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    2.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8786    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    4.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0742    0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789    4.9179    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2608    0.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    2.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789    6.3168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0923    4.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6502    6.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0998    8.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    8.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1205    4.0206    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
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 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
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M  END
>  <Mol_ID> (3,647)
3647

>  <Formula> (3,647)
C21H30NO5P

>  <MolWeight> (3,647)
407.440361

>  <Cat> (3,647)
S5256

>  <Name> (3,647)
Benproperine phosphate

>  <Synonyms> (3,647)
Blascorid, Pirexyl phosphate

>  <Target> (3,647)
Others

>  <Form> (3,647)
phosphate 

>  <CAS> (3,647)
19428-14-9

>  <URL> (3,647)
http://selleckchem.com/products/benproperine-phosphate.html

$$$$
S5258 Revefenacin.cdx
csChFnd80/03291913072D

 44 48  0  0  0  0  0  0  0  0999 V2000
    4.8496    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2123    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9739    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1864    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,648)
3648

>  <Formula> (3,648)
C35H43N5O4

>  <MolWeight> (3,648)
597.74702

>  <Cat> (3,648)
S5258

>  <Name> (3,648)
Revefenacin

>  <Synonyms> (3,648)
TD-4208, GSK-1160724

>  <Target> (3,648)
AChR

>  <CAS> (3,648)
864750-70-9

>  <URL> (3,648)
http://selleckchem.com/products/revefenacin.html

$$$$
S5266 Stiripentol.cdx
csChFnd80/03291913072D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,649)
3649

>  <Formula> (3,649)
C14H18O3

>  <MolWeight> (3,649)
234.29092

>  <Cat> (3,649)
S5266

>  <Name> (3,649)
Stiripentol

>  <Synonyms> (3,649)
BCX2600

>  <Target> (3,649)
Others

>  <CAS> (3,649)
49763-96-4

>  <URL> (3,649)
http://selleckchem.com/products/stiripentol.html

$$$$
S5281 Dapiprazole Hydrochloride.cdx
csChFnd80/03291913072D

 25 27  0  0  0  0  0  0  0  0999 V2000
   13.2559    6.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9107    5.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,650)
3650

>  <Formula> (3,650)
C19H28ClN5

>  <MolWeight> (3,650)
361.91212

>  <Cat> (3,650)
S5281

>  <Name> (3,650)
Dapiprazole Hydrochloride

>  <Synonyms> (3,650)
Glamidolo Hydrochloride, Reversil Hydrochloride

>  <Target> (3,650)
Adrenergic Receptor

>  <Form> (3,650)
hydrochloride

>  <CAS> (3,650)
72822-13-0

>  <URL> (3,650)
http://selleckchem.com/products/dapiprazole-hydrochloride.html

$$$$
S5319 AWD 131-138.cdx
csChFnd80/03291913072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8743    6.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392    7.7452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,651)
3651

>  <Formula> (3,651)
C13H14ClN3O2

>  <MolWeight> (3,651)
279.72216

>  <Cat> (3,651)
S5319

>  <Name> (3,651)
AWD 131-138

>  <Synonyms> (3,651)
Imepitoin, ELB-138

>  <Target> (3,651)
Others

>  <Form> (3,651)
free base

>  <CAS> (3,651)
188116-07-6

>  <URL> (3,651)
http://selleckchem.com/products/awd-131-138.html

$$$$
S5350 Cefpodoxime proxetil.cdx
csChFnd80/03291913072D

 38 40  0  0  0  0  0  0  0  0999 V2000
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    2.4737    8.4497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 16  6  2  0  0  0  0
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 32 27  1  0  0  0  0
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 37 32  1  0  0  0  0
M  END
>  <Mol_ID> (3,652)
3652

>  <Formula> (3,652)
C21H27N5O9S2

>  <MolWeight> (3,652)
557.59718

>  <Cat> (3,652)
S5350

>  <Name> (3,652)
Cefpodoxime proxetil

>  <Synonyms> (3,652)
N/A

>  <Target> (3,652)
Anti-infection

>  <Form> (3,652)
free base

>  <CAS> (3,652)
87239-81-4

>  <URL> (3,652)
http://selleckchem.com/products/cefpodoxime-proxetil.html

$$$$
S5355 Piperaquine phosphate.cdx
csChFnd80/03291913072D

 42 46  0  0  0  0  0  0  0  0999 V2000
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   15.7617    3.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    7.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6394    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6394    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0394    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 15  1  0  0  0  0
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 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  2  0  0  0  0
 32 34  1  0  0  0  0
 33 36  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (3,653)
3653

>  <Formula> (3,653)
C29H35Cl2N6O4P

>  <MolWeight> (3,653)
633.505761

>  <Cat> (3,653)
S5355

>  <Name> (3,653)
Piperaquine phosphate

>  <Synonyms> (3,653)
N/A

>  <Target> (3,653)
Anti-infection

>  <Form> (3,653)
phosphate 

>  <CAS> (3,653)
85547-56-4

>  <URL> (3,653)
http://selleckchem.com/products/piperaquine-phosphate.html

$$$$
S5359 Butoconazole.cdx
csChFnd80/03291913072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.7834    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.4834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2085    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    7.5779    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 12  1  0  0  0  0
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  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  2  0  0  0  0
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 12 20  2  0  0  0  0
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 17 18  1  0  0  0  0
 19 22  2  0  0  0  0
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 22 24  1  0  0  0  0
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M  END
>  <Mol_ID> (3,654)
3654

>  <Formula> (3,654)
C19H17Cl3N2S

>  <MolWeight> (3,654)
411.77568

>  <Cat> (3,654)
S5359

>  <Name> (3,654)
Butoconazole

>  <Synonyms> (3,654)
N/A

>  <Target> (3,654)
Anti-infection

>  <Form> (3,654)
free base

>  <CAS> (3,654)
64872-76-0

>  <URL> (3,654)
http://selleckchem.com/products/butoconazole.html

$$$$
S5362 Citicholine.cdx
csChFnd80/03291913072D

 31 32  0  0  0  0  0  0  0  0999 V2000
    4.8356    3.9789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6281    3.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1228    3.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9794    5.3740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4111    3.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    1.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0554    4.4646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3469    5.6739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9368    6.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3876    1.5538    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
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   11.1330    0.9758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9725    0.2844    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.8080    1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0858    1.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2183    1.1304    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   18.0328    2.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3596    0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
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 22 24  2  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (3,655)
3655

>  <Formula> (3,655)
C14H26N4O11P2

>  <MolWeight> (3,655)
488.323962

>  <Cat> (3,655)
S5362

>  <Name> (3,655)
Citicholine

>  <Synonyms> (3,655)
CDP-choline, cytidine 5'-diphosphocholine

>  <Target> (3,655)
Others

>  <Form> (3,655)
inner salt

>  <CAS> (3,655)
987-78-0

>  <URL> (3,655)
http://selleckchem.com/products/citicholine.html

$$$$
S5363 Pikamilone.cdx
csChFnd80/03291913072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (3,656)
3656

>  <Formula> (3,656)
C10H12N2O3

>  <MolWeight> (3,656)
208.21388

>  <Cat> (3,656)
S5363

>  <Name> (3,656)
Pikamilone

>  <Synonyms> (3,656)
N/A

>  <Target> (3,656)
Others

>  <Form> (3,656)
free base

>  <CAS> (3,656)
34562-97-5

>  <URL> (3,656)
http://selleckchem.com/products/pikamilone.html

$$$$
S5364 DY131.cdx
csChFnd80/03291913072D

 23 24  0  0  0  0  0  0  0  0999 V2000
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,657)
3657

>  <Formula> (3,657)
C18H21N3O2

>  <MolWeight> (3,657)
311.37824

>  <Cat> (3,657)
S5364

>  <Name> (3,657)
DY131

>  <Synonyms> (3,657)
N/A

>  <Target> (3,657)
Estrogen/progestogen Receptor

>  <Form> (3,657)
free base

>  <CAS> (3,657)
95167-41-2

>  <URL> (3,657)
http://selleckchem.com/products/dy131.html

$$$$
S5366 Fipronil.cdx
csChFnd80/03291913072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.3103    6.9989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103    5.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797    7.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4326    7.8212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5142    4.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105    9.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470    7.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9906    9.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785    5.6045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7267    5.6057    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7836   10.2888    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    5.8081   10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918   10.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486   11.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6257   11.4411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9864    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5430    8.7458    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406   11.5294    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6823    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8823    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7  9  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  3  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,658)
3658

>  <Formula> (3,658)
C12H4Cl2F6N4OS

>  <MolWeight> (3,658)
437.1477792

>  <Cat> (3,658)
S5366

>  <Name> (3,658)
Fipronil

>  <Synonyms> (3,658)
Fluocyanobenpyrazole, Termidor

>  <Target> (3,658)
Anti-infection

>  <Form> (3,658)
free base

>  <CAS> (3,658)
120068-37-3

>  <URL> (3,658)
http://selleckchem.com/products/fipronil.html

$$$$
S5367 Ethyl Oleate.cdx
csChFnd80/03291913072D

 22 21  0  0  0  0  0  0  0  0999 V2000
   13.3368    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,659)
3659

>  <Formula> (3,659)
C20H38O2

>  <MolWeight> (3,659)
310.51452

>  <Cat> (3,659)
S5367

>  <Name> (3,659)
Ethyl Oleate

>  <Synonyms> (3,659)
Oleic acid ethyl ester

>  <Target> (3,659)
Others

>  <Form> (3,659)
free base

>  <CAS> (3,659)
111-62-6 

>  <URL> (3,659)
http://selleckchem.com/products/ethyl-oleate.html

$$$$
S5368 Lactitol.cdx
csChFnd80/03291913072D

 23 23  0  0  0  0  0  0  0  0999 V2000
    4.8560    3.5102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0684    4.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    4.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8565    2.1051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0684    5.6108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    3.5098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6378    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0689    1.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787    6.3096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8538    6.3120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    2.1056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4882    5.6113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2787    7.7130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    5.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    7.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    1.4056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6972    6.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4882    4.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    6.3107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9042    5.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  6  0  0  0
 10 16  1  0  0  0  0
 10 17  1  1  0  0  0
 11 18  1  1  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  6  0  0  0
 16 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,660)
3660

>  <Formula> (3,660)
C12H24O11

>  <MolWeight> (3,660)
344.31236

>  <Cat> (3,660)
S5368

>  <Name> (3,660)
Lactitol

>  <Synonyms> (3,660)
N/A

>  <Target> (3,660)
Others

>  <Form> (3,660)
free base

>  <CAS> (3,660)
 585-86-4

>  <URL> (3,660)
http://selleckchem.com/products/lactitol.html

$$$$
S5374 5'-Cytidylic acid.cdx
csChFnd80/03291913072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.2166    2.5112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5707    2.8667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1436    3.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7141    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5676    1.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9453    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849    2.6544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2825    1.2907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4141    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9314    2.2180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1967    0.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913    4.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693    0.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2843    3.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784    2.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6337    3.9576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892    2.9027    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351    4.1919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433    1.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
M  END
>  <Mol_ID> (3,661)
3661

>  <Formula> (3,661)
C9H14N3O8P

>  <MolWeight> (3,661)
323.196521

>  <Cat> (3,661)
S5374

>  <Name> (3,661)
5'-Cytidylic acid

>  <Synonyms> (3,661)
Cytidine monophosphate, Cytidine 5'-phosphate

>  <Target> (3,661)
DNA/RNA Synthesis

>  <Form> (3,661)
free base

>  <CAS> (3,661)
63-37-6 

>  <URL> (3,661)
http://selleckchem.com/products/5-cytidylic-acid.html

$$$$
S5375 ¦Ã-Decalactone.cdx
csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6081    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3291    0.1306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (3,662)
3662

>  <Formula> (3,662)
C10H18O2

>  <MolWeight> (3,662)
170.24872

>  <Cat> (3,662)
S5375

>  <Name> (3,662)
¦Ã-Decalactone

>  <Synonyms> (3,662)
4-Decanolide, 5-Hexyldihydro-2(3H)-furanone

>  <Target> (3,662)
Others

>  <Form> (3,662)
free base

>  <CAS> (3,662)
706-14-9

>  <URL> (3,662)
http://selleckchem.com/products/decalactone.html

$$$$
S5376 Decyl aldehyde.cdx
csChFnd80/03291913072D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,663)
3663

>  <Formula> (3,663)
C10H20O

>  <MolWeight> (3,663)
156.2652

>  <Cat> (3,663)
S5376

>  <Name> (3,663)
Decyl aldehyde

>  <Synonyms> (3,663)
Decanal, Capraldehyde, Decanaldehyde

>  <Target> (3,663)
Others

>  <Form> (3,663)
free base

>  <CAS> (3,663)
112-31-2

>  <URL> (3,663)
http://selleckchem.com/products/decyl-aldehyde.html

$$$$
S5377 Dibutyl phthalate.cdx
csChFnd80/03291913072D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,664)
3664

>  <Formula> (3,664)
C16H22O4

>  <MolWeight> (3,664)
278.34348

>  <Cat> (3,664)
S5377

>  <Name> (3,664)
Dibutyl phthalate

>  <Synonyms> (3,664)
N/A

>  <Target> (3,664)
Others

>  <Form> (3,664)
free base

>  <CAS> (3,664)
84-74-2

>  <URL> (3,664)
http://selleckchem.com/products/dibutyl-phthalate.html

$$$$
S5378 Dimethyl phthalate.cdx
csChFnd80/03291913072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4240    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    1.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175    4.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    2.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552    3.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    5.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    3.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    4.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0425    1.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,665)
3665

>  <Formula> (3,665)
C10H10O4

>  <MolWeight> (3,665)
194.184

>  <Cat> (3,665)
S5378

>  <Name> (3,665)
Dimethyl phthalate

>  <Synonyms> (3,665)
N/A

>  <Target> (3,665)
Others

>  <CAS> (3,665)
131-11-3

>  <URL> (3,665)
http://selleckchem.com/products/dimethyl-phthalate.html

$$$$
S5379 Fenchyl Alcohol.cdx
csChFnd80/03291913072D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.6570    2.0655    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9981    1.3444    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8074    4.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267    1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817    2.6564    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.4331    2.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3708    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391    2.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6790    1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570    0.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,666)
3666

>  <Formula> (3,666)
C10H18O

>  <MolWeight> (3,666)
154.24932

>  <Cat> (3,666)
S5379

>  <Name> (3,666)
Fenchyl Alcohol

>  <Synonyms> (3,666)
N/A

>  <Target> (3,666)
Others

>  <Form> (3,666)
free base

>  <CAS> (3,666)
1632-73-1 

>  <URL> (3,666)
http://selleckchem.com/products/fenchyl-alcohol.html

$$$$
S5380 7-Hydroxyflavone.cdx
csChFnd80/03291913072D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,667)
3667

>  <Formula> (3,667)
C15H10O3

>  <MolWeight> (3,667)
238.2381

>  <Cat> (3,667)
S5380

>  <Name> (3,667)
7-Hydroxyflavone

>  <Synonyms> (3,667)
N/A

>  <Form> (3,667)
free base

>  <CAS> (3,667)
6665-86-7 

>  <URL> (3,667)
http://selleckchem.com/products/7-hydroxyflavone.html

$$$$
S5381 Behenic Acid.cdx
csChFnd80/03291913072D

 24 23  0  0  0  0  0  0  0  0999 V2000
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,668)
3668

>  <Formula> (3,668)
C22H44O2

>  <MolWeight> (3,668)
340.58356

>  <Cat> (3,668)
S5381

>  <Name> (3,668)
Behenic Acid

>  <Synonyms> (3,668)
docosanoic acid

>  <Target> (3,668)
Others

>  <Form> (3,668)
free base

>  <CAS> (3,668)
112-85-6 

>  <URL> (3,668)
http://selleckchem.com/products/behenic-acid.html

$$$$
S5382 Formate.cdx
csChFnd80/03291913072D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <Mol_ID> (3,669)
3669

>  <Formula> (3,669)
CH2O2

>  <MolWeight> (3,669)
46.02538

>  <Cat> (3,669)
S5382

>  <Name> (3,669)
Formate

>  <Synonyms> (3,669)
N/A

>  <Target> (3,669)
Others

>  <Form> (3,669)
free base

>  <CAS> (3,669)
64-18-6

>  <URL> (3,669)
http://selleckchem.com/products/formate.html

$$$$
S5383 Erucic acid.cdx
csChFnd80/03291913072D

 24 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
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 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,670)
3670

>  <Formula> (3,670)
C22H42O2

>  <MolWeight> (3,670)
338.56768

>  <Cat> (3,670)
S5383

>  <Name> (3,670)
Erucic acid

>  <Synonyms> (3,670)
cis-13-docosenoic acid

>  <Target> (3,670)
Others

>  <Form> (3,670)
free base

>  <CAS> (3,670)
112-86-7

>  <URL> (3,670)
http://selleckchem.com/products/erucic-acid.html

$$$$
S5384 UTP, Trisodium Salt.cdx
csChFnd80/03291913072D

 32 30  0  0  0  0  0  0  0  0999 V2000
   11.8308    6.4994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8308    7.8994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6979    5.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9489    5.6779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6136    8.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0507    8.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1209    4.3554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5023    4.3434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2832    6.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6187   10.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4012    7.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0411   10.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2896    3.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3153    3.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8389   10.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8984    3.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8389   12.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    2.2592    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.9406    3.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2358    1.1327    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6574    2.5305    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.0975    3.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174    1.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743    1.9706    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7063    3.9704    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.8630    5.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    2.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151    4.1271    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0244    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2439    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.8780    0.8780    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,671)
3671

>  <Formula> (3,671)
C9H12N2Na3O15P3

>  <MolWeight> (3,671)
550.086573

>  <Cat> (3,671)
S5384

>  <Name> (3,671)
UTP, Trisodium Salt

>  <Synonyms> (3,671)
N/A

>  <Target> (3,671)
DNA/RNA Synthesis

>  <Form> (3,671)
Trisodium salt

>  <CAS> (3,671)
19817-92-6 

>  <URL> (3,671)
http://selleckchem.com/products/utp-trisodium-salt.html

$$$$
S5390 N-(Hytroxymethy)micotinamide.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4340    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340    0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589    2.0947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    4.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    2.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,672)
3672

>  <Formula> (3,672)
C7H8N2O2

>  <MolWeight> (3,672)
152.15062

>  <Cat> (3,672)
S5390

>  <Name> (3,672)
N-(Hytroxymethy)micotinamide

>  <Synonyms> (3,672)
Nikomethamide, Bilamid, N-hydroxymethylnicotinamide

>  <Target> (3,672)
Anti-infection

>  <Form> (3,672)
free base

>  <CAS> (3,672)
3569-99-1

>  <URL> (3,672)
http://selleckchem.com/products/n-hytroxymethy-micotinamide.html

$$$$
Tegaserod maleate.cdx
csChFnd80/03291913072D

 30 30  0  0  0  0  0  0  0  0999 V2000
    4.8938    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1104    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3228    1.6917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5353    2.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7477    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9601    2.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7477    0.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1726    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3850    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5974    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8099    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0223    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103    2.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    0.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    3.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    3.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961    1.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    5.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7474    7.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1523    7.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0450    6.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8547    6.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2547    6.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1547    5.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6450    6.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7450    5.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  1  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
M  END
>  <Mol_ID> (3,673)
3673

>  <Formula> (3,673)
C20H27N5O5

>  <MolWeight> (3,673)
417.45888

>  <Cat> (3,673)
S5401

>  <Name> (3,673)
Tegaserod Maleate

>  <Synonyms> (3,673)
N/A

>  <Target> (3,673)
5-HT Receptor

>  <Form> (3,673)
maleate

>  <CAS> (3,673)
189188-57-6

>  <URL> (3,673)
http://selleckchem.com/products/tegaserod-maleate.html

$$$$
S5407 Squalane.cdx
csChFnd80/03291913072D

 30 29  0  0  0  0  0  0  0  0999 V2000
   21.8238    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.6114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   26.6736    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (3,674)
3674

>  <Formula> (3,674)
C30H62

>  <MolWeight> (3,674)
422.81328

>  <Cat> (3,674)
S5407

>  <Name> (3,674)
Squalane

>  <Synonyms> (3,674)
Perhydrosqualene, Dodecahydrosqualene

>  <Target> (3,674)
Others

>  <Form> (3,674)
free base

>  <CAS> (3,674)
 111-01-3

>  <URL> (3,674)
http://selleckchem.com/products/squalane.html

$$$$
S5408 Isoprene.cdx
csChFnd80/03291913072D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4059    1.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
M  END
>  <Mol_ID> (3,675)
3675

>  <Formula> (3,675)
C5H8

>  <MolWeight> (3,675)
68.11702

>  <Cat> (3,675)
S5408

>  <Name> (3,675)
Isoprene

>  <Synonyms> (3,675)
2-Methyl-1,3-butadiene

>  <Target> (3,675)
Others

>  <Form> (3,675)
free base

>  <CAS> (3,675)
78-79-5

>  <URL> (3,675)
http://selleckchem.com/products/isoprene.html

$$$$
S5409 Chelidamic acid hydrate.cdx
csChFnd80/03291913072D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.4244    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    1.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    3.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    1.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    3.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    2.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    3.3745    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6  9  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
A   14
xH2O
M  END
>  <Mol_ID> (3,676)
3676

>  <Formula> (3,676)
C7H5NO5R

>  <MolWeight> (3,676)
183.1183

>  <Cat> (3,676)
S5409

>  <Name> (3,676)
Chelidamic acid hydrate

>  <Synonyms> (3,676)
N/A

>  <Target> (3,676)
Others

>  <Form> (3,676)
hydrate

>  <CAS> (3,676)
138-60-3

>  <URL> (3,676)
http://selleckchem.com/products/chelidamic-acid-hydrate.html

$$$$
S5419 1,4-Cineole.cdx
csChFnd80/03291913072D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.2687    2.3659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4116    4.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238    1.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    1.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680    3.1513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1100    2.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078    2.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    4.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (3,677)
3677

>  <Formula> (3,677)
C10H18O

>  <MolWeight> (3,677)
154.24932

>  <Cat> (3,677)
S5419

>  <Name> (3,677)
1,4-Cineole

>  <Synonyms> (3,677)
Isocineole

>  <Target> (3,677)
Others

>  <Form> (3,677)
free base

>  <CAS> (3,677)
470-67-7

>  <URL> (3,677)
http://selleckchem.com/products/1-4-cineole.html

$$$$
S5422 Trimethyloctadecylammonium bromide.cdx
csChFnd80/03291913072D

 23 21  0  0  0  0  0  0  0  0999 V2000
   18.2225    1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0175    2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4273    2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8405    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6696    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5705    2.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9304    2.0858    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.3936    1.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6590    0.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2299    3.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5369    3.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1606    1.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0119    1.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7510    1.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5742    1.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3320    1.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1550    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8942    1.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799    1.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469    1.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5223    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,678)
3678

>  <Formula> (3,678)
C21H46BrN

>  <MolWeight> (3,678)
392.50064

>  <Cat> (3,678)
S5422

>  <Name> (3,678)
Trimethyloctadecylammonium bromide

>  <Synonyms> (3,678)
Octadecyltrimethylammonium bromide

>  <Target> (3,678)
Dynamin

>  <Form> (3,678)
bromide 

>  <CAS> (3,678)
1120-02-1

>  <URL> (3,678)
http://selleckchem.com/products/trimethyloctadecylammonium-bromide.html

$$$$
S5423 4-Chloro-2-(trifluoroacetyl)aniline hydrochloride.cdx
csChFnd80/03291913072D

 15 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    4.8156    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2285    3.2569    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4714    1.1636    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  3  2  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 12  4  1  0  0  0  0
 11  5  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,679)
3679

>  <Formula> (3,679)
C8H6Cl2F3NO

>  <MolWeight> (3,679)
260.0405496

>  <Cat> (3,679)
S5423

>  <Name> (3,679)
4-Chloro-2-(trifluoroacetyl)aniline hydrochl

>  <Synonyms> (3,679)
N/A

>  <Target> (3,679)
Reverse Transcriptase

>  <Form> (3,679)
hydrochloride 

>  <CAS> (3,679)
173676-59-0

>  <URL> (3,679)
http://selleckchem.com/products/4-chloro-2-trifluoroacetyl-aniline-hydrochloride.html

$$$$
S5424 Carbaryl.cdx
csChFnd80/03291913072D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4343    2.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089    2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    4.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463    0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    6.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2668    4.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (3,680)
3680

>  <Formula> (3,680)
C12H11NO2

>  <MolWeight> (3,680)
201.22124

>  <Cat> (3,680)
S5424

>  <Name> (3,680)
Carbaryl

>  <Synonyms> (3,680)
1-naphthyl methylcarbamate

>  <Target> (3,680)
Others

>  <Form> (3,680)
free base

>  <CAS> (3,680)
63-25-2

>  <URL> (3,680)
http://selleckchem.com/products/carbaryl.html

$$$$
S5425 Phenylglyoxal hydrate.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4254    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,681)
3681

>  <Formula> (3,681)
C8H8O3

>  <MolWeight> (3,681)
152.14732

>  <Cat> (3,681)
S5425

>  <Name> (3,681)
Phenylglyoxal hydrate

>  <Synonyms> (3,681)
1-Phenylethanedione hydrate

>  <Target> (3,681)
Dehydrogenase

>  <Form> (3,681)
free base

>  <CAS> (3,681)
1075-06-5

>  <URL> (3,681)
http://selleckchem.com/products/phenylglyoxal-hydrate.html

$$$$
S5426 Bromopyruvic acid.cdx
csChFnd80/03291913072D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (3,682)
3682

>  <Formula> (3,682)
C3H3BrO3

>  <MolWeight> (3,682)
166.95812

>  <Cat> (3,682)
S5426

>  <Name> (3,682)
Bromopyruvic acid

>  <Synonyms> (3,682)
3-Bromopyruvic acid, 3-Bromopyruvate

>  <Target> (3,682)
Others

>  <Form> (3,682)
free base

>  <CAS> (3,682)
1113-59-3

>  <URL> (3,682)
http://selleckchem.com/products/bromopyruvic-acid.html

$$$$
S5427 Alloxazine.cdx
csChFnd80/03291913072D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,683)
3683

>  <Formula> (3,683)
C10H6N4O2

>  <MolWeight> (3,683)
214.18024

>  <Cat> (3,683)
S5427

>  <Name> (3,683)
Alloxazine

>  <Synonyms> (3,683)
Isoalloxazine

>  <Target> (3,683)
Adenosine Receptor

>  <Form> (3,683)
free base

>  <CAS> (3,683)
490-59-5

>  <URL> (3,683)
http://selleckchem.com/products/alloxazine.html

$$$$
S5428 Promazine Hydrochloride.cdx
csChFnd80/03291913072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6536    2.8189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606    2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288    2.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    4.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    0.0190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3073    4.8904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5142    4.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3313    1.4664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,684)
3684

>  <Formula> (3,684)
C17H21ClN2S

>  <MolWeight> (3,684)
320.88004

>  <Cat> (3,684)
S5428

>  <Name> (3,684)
Promazine hydrochloride

>  <Synonyms> (3,684)
Romtiazin hydrochloride, Sinophenin hydrochloride

>  <Target> (3,684)
Dopamine Receptor,5-HT Receptor

>  <Form> (3,684)
hydrochloride 

>  <CAS> (3,684)
53-60-1

>  <URL> (3,684)
http://selleckchem.com/products/promazine-hydrochloride.html

$$$$
S5429 Diallyl sulfide.cdx
csChFnd80/03291913072D

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.6624    0.6873    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1052    0.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    0.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (3,685)
3685

>  <Formula> (3,685)
C6H10S

>  <MolWeight> (3,685)
114.2086

>  <Cat> (3,685)
S5429

>  <Name> (3,685)
Diallyl sulfide

>  <Synonyms> (3,685)
Allyl Sulfide

>  <Target> (3,685)
P450 (e.g. CYP17)

>  <Form> (3,685)
free base

>  <CAS> (3,685)
592-88-1

>  <URL> (3,685)
http://selleckchem.com/products/diallyl-sulfide.html

$$$$
S5430 Metoprolol.cdx
csChFnd80/03291913072D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
  5 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,686)
3686

>  <Formula> (3,686)
C15H25NO3

>  <MolWeight> (3,686)
267.3639

>  <Cat> (3,686)
S5430

>  <Name> (3,686)
Metoprolol

>  <Synonyms> (3,686)
N/A

>  <Target> (3,686)
Adrenergic Receptor

>  <Form> (3,686)
free base

>  <CAS> (3,686)
51384-51-1

>  <URL> (3,686)
http://selleckchem.com/products/metoprolol.html

$$$$
S5431 L-Homoarginine hydrochloride.cdx
csChFnd80/03291913072D

 14 12  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.6741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.0741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.6741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1397    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (3,687)
3687

>  <Formula> (3,687)
C7H17ClN4O2

>  <MolWeight> (3,687)
224.68848

>  <Cat> (3,687)
S5431

>  <Name> (3,687)
L-Homoarginine hydrochloride

>  <Synonyms> (3,687)
N/A

>  <Target> (3,687)
phosphatase

>  <Form> (3,687)
hydrochloride 

>  <CAS> (3,687)
1483-01-8

>  <URL> (3,687)
http://selleckchem.com/products/l-homoarginine-hydrochloride.html

$$$$
S5432 N-(2-Chloroethyl)dibenzylamine Hydrochloride.cdx
csChFnd80/03291913072D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.8388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.3388    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5824    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (3,688)
3688

>  <Formula> (3,688)
C16H19Cl2N

>  <MolWeight> (3,688)
296.23476

>  <Cat> (3,688)
S5432

>  <Name> (3,688)
Dibenamine Hydrochloride

>  <Synonyms> (3,688)
N-(2-Chloroethyl)dibenzylamine Hydrochloride, Sympatholytin Hydrochloride, Dibenzyl chlorethylamine, 

>  <Target> (3,688)
Adrenergic Receptor

>  <Form> (3,688)
hydrochloride 

>  <CAS> (3,688)
55-43-6

>  <URL> (3,688)
http://selleckchem.com/products/dibenamine-hydrochloride.html

$$$$
S5433 Sodium succinate dibasic.cdx
csChFnd80/03291913072D

 10  7  0  0  0  0  0  0  0  0999 V2000
    3.6570    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8694    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6570    3.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446    1.3975    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0818    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2940    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2940    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5030    2.0979    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.8438    2.0598    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4035    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (3,689)
3689

>  <Formula> (3,689)
C4H4Na2O4

>  <MolWeight> (3,689)
162.0517

>  <Cat> (3,689)
S5433

>  <Name> (3,689)
Sodium succinate

>  <Synonyms> (3,689)
Sodium 3-carboxypropanoate, Disodium butanedioate

>  <Target> (3,689)
Others

>  <Form> (3,689)
disodium salt

>  <CAS> (3,689)
150-90-3

>  <URL> (3,689)
http://selleckchem.com/products/sodium-succinate.html

$$$$
S5434 3-Methylpyrazole-5-carboxylic acid.cdx
csChFnd80/03291913072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4434    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512    3.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7134    1.4420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309    1.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300    3.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6865    2.4484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6446    4.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (3,690)
3690

>  <Formula> (3,690)
C5H6N2O2

>  <MolWeight> (3,690)
126.11334

>  <Cat> (3,690)
S5434

>  <Name> (3,690)
AS057278

>  <Synonyms> (3,690)
3-Methylpyrazole-5-carboxylic acid
3-Methylpyrazole-5-carboxylic acid

>  <Target> (3,690)
Others

>  <Form> (3,690)
free base

>  <CAS> (3,690)
402-61-9

>  <URL> (3,690)
http://selleckchem.com/products/as057278.html

$$$$
S5437 4,4'-DDE.cdx
csChFnd80/03291913072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8625    2.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510    2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    2.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2855    2.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510    4.8991    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    4.8991    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094    2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7208    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,691)
3691

>  <Formula> (3,691)
C14H8Cl4

>  <MolWeight> (3,691)
318.02532

>  <Cat> (3,691)
S5437

>  <Name> (3,691)
4,4'-DDE

>  <Synonyms> (3,691)
p,p'-DDE; Dichlorodiphenyldichloroethylene; p,p'-dichlorodiphenyldichloroethylene

>  <Target> (3,691)
Estrogen/progestogen Receptor

>  <Form> (3,691)
free base

>  <CAS> (3,691)
72-55-9

>  <URL> (3,691)
http://selleckchem.com/products/4-4-dde.html

$$$$
S5438 Biphenyl-4-sulfonyl chloride.cdx
csChFnd80/03291913072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,692)
3692

>  <Formula> (3,692)
C12H9ClO2S

>  <MolWeight> (3,692)
252.71666

>  <Cat> (3,692)
S5438

>  <Name> (3,692)
Biphenyl-4-sulfonyl chloride

>  <Synonyms> (3,692)
p-Phenylbenzenesulfonyl chloride, 4-Phenylbenzenesulfonyl chloride, p-Biphenylsulfonyl chloride

>  <Target> (3,692)
HDAC

>  <Form> (3,692)
free base

>  <CAS> (3,692)
1623-93-4

>  <URL> (3,692)
http://selleckchem.com/products/biphenyl-4-sulfonyl-chloride.html

$$$$
S5439 5-Bromoindole.cdx
csChFnd80/03291913072D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.6292    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    0.2576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677    2.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7862    1.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8093    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,693)
3693

>  <Formula> (3,693)
C8H6BrN

>  <MolWeight> (3,693)
196.04394

>  <Cat> (3,693)
S5439

>  <Name> (3,693)
5-Bromoindole

>  <Synonyms> (3,693)
N/A

>  <Target> (3,693)
GSK-3

>  <Form> (3,693)
free base

>  <CAS> (3,693)
10075-50-0

>  <URL> (3,693)
http://selleckchem.com/products/5-bromoindole.html

$$$$
S5441 1-Naphthyl phosphate potassium salt.cdx
csChFnd80/03291913072D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4247    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424    0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    2.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    0.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    2.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104    4.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177    0.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8139    4.9457    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.0986    6.1492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292    3.7422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174    5.6610    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1797    5.6701    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (3,694)
3694

>  <Formula> (3,694)
C10H8KO4P

>  <MolWeight> (3,694)
262.240181

>  <Cat> (3,694)
S5441

>  <Name> (3,694)
1-Naphthyl phosphate potassium salt

>  <Synonyms> (3,694)
¦Á-Naphthyl acid phosphate monopotassium salt

>  <Target> (3,694)
phosphatase

>  <Form> (3,694)
potassium salt

>  <CAS> (3,694)
100929-85-9

>  <URL> (3,694)
http://selleckchem.com/products/1-naphthyl-phosphate-potassium-salt.html

$$$$
S5444 4-Bromo-3-hydroxybenzoic acid.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2108    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3944    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    4.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    5.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574    3.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  8  1  0  0  0  0
  1  2  2  0  0  0  0
  2  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,695)
3695

>  <Formula> (3,695)
C7H5BrO3

>  <MolWeight> (3,695)
217.0168

>  <Cat> (3,695)
S5444

>  <Name> (3,695)
4-Bromo-3-hydroxybenzoic acid

>  <Synonyms> (3,695)
N/A

>  <Target> (3,695)
Decarboxylase

>  <Form> (3,695)
free base

>  <CAS> (3,695)
14348-38-0

>  <URL> (3,695)
http://selleckchem.com/products/4-bromo-3-hydroxybenzoic-acid.html

$$$$
S5451 Ferulic acid methylester.cdx
csChFnd80/03291913072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.5219    1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    2.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    2.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425    2.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    3.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749    3.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5219    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7698    2.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    1.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    4.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9022    1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (3,696)
3696

>  <Formula> (3,696)
C11H12O4

>  <MolWeight> (3,696)
208.21058

>  <Cat> (3,696)
S5451

>  <Name> (3,696)
Ferulic acid methyl ester

>  <Synonyms> (3,696)
Methyl Ferulate, Methyl 4'-hydroxy-3'-methoxycinnamate

>  <Target> (3,696)
Immunology & Inflammation related

>  <Form> (3,696)
free base

>  <CAS> (3,696)
149567

>  <URL> (3,696)
http://selleckchem.com/products/ferulic-acid-methylester.html

$$$$
S5453 Hyperoside.cdx
csChFnd80/03291913072D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    7.0063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    8.4063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9082    7.0189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6849    9.1126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2600    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9009    8.4189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1243    6.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6776   10.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1097    9.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1316    4.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  6  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 25 31  1  1  0  0  0
 25 29  1  0  0  0  0
 29 32  1  1  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (3,697)
3697

>  <Formula> (3,697)
C21H20O12

>  <MolWeight> (3,697)
464.3763

>  <Cat> (3,697)
S5453

>  <Name> (3,697)
Hyperoside

>  <Synonyms> (3,697)
Hyperin, Quercetin 3-galactoside

>  <Target> (3,697)
Others

>  <Form> (3,697)
free base

>  <CAS> (3,697)
482-36-0

>  <URL> (3,697)
http://selleckchem.com/products/hyperoside.html

$$$$
S5454 Saikosaponin D.cdx
csChFnd80/03291913072D

 60 67  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.1933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2167    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4269    2.0966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    4.9015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8429    2.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,698)
3698

>  <Formula> (3,698)
C42H68O13

>  <MolWeight> (3,698)
780.98152

>  <Cat> (3,698)
S5454

>  <Name> (3,698)
Saikosaponin D

>  <Synonyms> (3,698)
N/A

>  <Target> (3,698)
ATPase

>  <Form> (3,698)
free base

>  <CAS> (3,698)
20874-52-6

>  <URL> (3,698)
http://selleckchem.com/products/saikosaponin-d.html

$$$$
S5455 Akebia saponin D.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,699)
3699

>  <Formula> (3,699)
C47H76O18

>  <MolWeight> (3,699)
929.09554

>  <Cat> (3,699)
S5455

>  <Name> (3,699)
Akebia saponin D

>  <Synonyms> (3,699)
Asperosaponin VI

>  <Target> (3,699)
Others

>  <Form> (3,699)
free base

>  <CAS> (3,699)
39524-08-8

>  <URL> (3,699)
http://selleckchem.com/products/akebia-saponin-d.html

$$$$
S5456 Isobavachalcone.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,700)
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>  <Formula> (3,700)
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>  <MolWeight> (3,700)
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>  <Cat> (3,700)
S5456

>  <Name> (3,700)
Isobavachalcone

>  <Synonyms> (3,700)
Corylifolinin

>  <Target> (3,700)
Anti-infection

>  <Form> (3,700)
free base

>  <CAS> (3,700)
20784-50-3

>  <URL> (3,700)
http://selleckchem.com/products/isobavachalcone.html

$$$$
S5457 Curculigoside.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,701)
3701

>  <Formula> (3,701)
C22H26O11

>  <MolWeight> (3,701)
466.43524

>  <Cat> (3,701)
S5457

>  <Name> (3,701)
Curculigoside

>  <Synonyms> (3,701)
Curculigoside A

>  <Target> (3,701)
Immunology & Inflammation related

>  <Form> (3,701)
free base

>  <CAS> (3,701)
85643-19-2

>  <URL> (3,701)
http://selleckchem.com/products/curculigoside.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/03291913072D

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3702

>  <Formula> (3,702)
C29H36O15

>  <MolWeight> (3,702)
624.58714

>  <Cat> (3,702)
S5458

>  <Name> (3,702)
Verbascoside

>  <Synonyms> (3,702)
Acteoside, Kusaginin

>  <Target> (3,702)
Immunology & Inflammation related

>  <Form> (3,702)
free base

>  <CAS> (3,702)
61276-17-3

>  <URL> (3,702)
http://selleckchem.com/products/verbascoside.html

$$$$
S5459 Aucubin.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,703)
3703

>  <Formula> (3,703)
C15H22O9

>  <MolWeight> (3,703)
346.32978

>  <Cat> (3,703)
S5459

>  <Name> (3,703)
Aucubin

>  <Synonyms> (3,703)
Rhinanthin

>  <Target> (3,703)
Immunology & Inflammation related

>  <Form> (3,703)
free base

>  <CAS> (3,703)
479-98-1

>  <URL> (3,703)
http://selleckchem.com/products/aucubin.html

$$$$
S5460 Vitexin-2-O-rhaMnoside.cdx
csChFnd80/03291913072D

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   10.9000    5.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7420    1.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
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  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 10  1  0  0  0  0
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  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
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 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 30  2  0  0  0  0
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 33 35  1  0  0  0  0
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 35 38  1  0  0  0  0
 35 39  1  6  0  0  0
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M  END
>  <Mol_ID> (3,704)
3704

>  <Formula> (3,704)
C27H30O14

>  <MolWeight> (3,704)
578.5187

>  <Cat> (3,704)
S5460

>  <Name> (3,704)
Vitexin-2-O-rhaMnoside

>  <Synonyms> (3,704)
2''-O-Rhamnosylvitexin, Apigenin-8-C-glucoside

>  <Target> (3,704)
Others

>  <Form> (3,704)
free base

>  <CAS> (3,704)
64820-99-1

>  <URL> (3,704)
http://selleckchem.com/products/vitexin-2-o-rhamnoside.html

$$$$
S5461 Cimicifugoside.cdx
csChFnd80/03291913072D

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 33 51  1  6  0  0  0
M  END
>  <Mol_ID> (3,705)
3705

>  <Formula> (3,705)
C37H54O11

>  <MolWeight> (3,705)
674.81806

>  <Cat> (3,705)
S5461

>  <Name> (3,705)
Cimicifugoside

>  <Synonyms> (3,705)
N/A

>  <Target> (3,705)
Others

>  <Form> (3,705)
free base

>  <CAS> (3,705)
66176-93-0

>  <URL> (3,705)
http://selleckchem.com/products/cimicifugoside.html

$$$$
S5462 5-O-Methylvisammioside.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,706)
3706

>  <Formula> (3,706)
C22H28O10

>  <MolWeight> (3,706)
452.45172

>  <Cat> (3,706)
S5462

>  <Name> (3,706)
5-O-Methylvisammioside

>  <Synonyms> (3,706)
N/A

>  <Target> (3,706)
Others

>  <Form> (3,706)
free base

>  <CAS> (3,706)
84272-85-5

>  <URL> (3,706)
http://selleckchem.com/products/5-o-methylvisammioside.html

$$$$
S5463 Curcurbitacin IIA.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,707)
3707

>  <Formula> (3,707)
C32H50O8

>  <MolWeight> (3,707)
562.7346

>  <Cat> (3,707)
S5463

>  <Name> (3,707)
Curcurbitacin IIA

>  <Synonyms> (3,707)
Hemslecin A, Dihydrocucurbitacin Q1

>  <Target> (3,707)
Immunology & Inflammation related

>  <Form> (3,707)
free base

>  <CAS> (3,707)
58546-34-2

>  <URL> (3,707)
http://selleckchem.com/products/curcurbitacin-iia.html

$$$$
S5464 Psoralidin.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,708)
3708

>  <Formula> (3,708)
C20H16O5

>  <MolWeight> (3,708)
336.33804

>  <Cat> (3,708)
S5464

>  <Name> (3,708)
Psoralidin

>  <Synonyms> (3,708)
N/A

>  <Target> (3,708)
Estrogen/progestogen Receptor

>  <Form> (3,708)
free base

>  <CAS> (3,708)
18642-23-4

>  <URL> (3,708)
http://selleckchem.com/products/psoralidin.html

$$$$
S5465 Morroniside.cdx
csChFnd80/03291913072D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 14  7  1  1  0  0  0
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M  END
>  <Mol_ID> (3,709)
3709

>  <Formula> (3,709)
C17H26O11

>  <MolWeight> (3,709)
406.38174

>  <Cat> (3,709)
S5465

>  <Name> (3,709)
Morroniside

>  <Synonyms> (3,709)
N/A

>  <Target> (3,709)
Others

>  <Form> (3,709)
free base

>  <CAS> (3,709)
25406-64-8

>  <URL> (3,709)
http://selleckchem.com/products/morroniside.html

$$$$
S5467 Asarinin.cdx
csChFnd80/03291913072D

 28 33  0  0  0  0  0  0  0  0999 V2000
   15.0470    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2299    0.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9051    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9051    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2299    2.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  6  1  6  0  0  0
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M  END
>  <Mol_ID> (3,710)
3710

>  <Formula> (3,710)
C20H18O6

>  <MolWeight> (3,710)
354.35332

>  <Cat> (3,710)
S5467

>  <Name> (3,710)
Asarinin

>  <Synonyms> (3,710)
Sesamin, Fagarol, Pseudocubebin, Episesamin, Eleutheroside B4

>  <Target> (3,710)
Others

>  <Form> (3,710)
free base

>  <CAS> (3,710)
133-04-0

>  <URL> (3,710)
http://selleckchem.com/products/asarinin.html

$$$$
S5468 KaeMpferol-3-O-glucorhaMnoside.cdx
csChFnd80/03291913072D

 42 46  0  0  0  0  0  0  0  0999 V2000
    1.2084    7.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,711)
3711

>  <Formula> (3,711)
C27H30O15

>  <MolWeight> (3,711)
594.5181

>  <Cat> (3,711)
S5468

>  <Name> (3,711)
Kaempferol-3-O-glucorhamnoside

>  <Synonyms> (3,711)
Kaempferol 3-neohesperidoside

>  <Target> (3,711)
Others

>  <Form> (3,711)
salt

>  <CAS> (3,711)
40437-72-7

>  <URL> (3,711)
http://selleckchem.com/products/kaempferol-3-o-glucorhamnoside.html

$$$$
S5469 Bavachin.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,712)
3712

>  <Formula> (3,712)
C20H20O4

>  <MolWeight> (3,712)
324.3704

>  <Cat> (3,712)
S5469

>  <Name> (3,712)
Bavachin

>  <Synonyms> (3,712)
Corylifolin

>  <Target> (3,712)
Estrogen/progestogen Receptor

>  <Form> (3,712)
free base

>  <CAS> (3,712)
19879-32-4

>  <URL> (3,712)
http://selleckchem.com/products/bavachin.html

$$$$
S5471 Monotropein.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,713)
3713

>  <Formula> (3,713)
C16H22O11

>  <MolWeight> (3,713)
390.33928

>  <Cat> (3,713)
S5471

>  <Name> (3,713)
Monotropein

>  <Synonyms> (3,713)
N/A

>  <Target> (3,713)
Immunology & Inflammation related

>  <Form> (3,713)
free base

>  <CAS> (3,713)
5945-50-6

>  <URL> (3,713)
http://selleckchem.com/products/monotropein.html

$$$$
S5472 Nafronyl oxalate salt.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,714)
3714

>  <Formula> (3,714)
C26H35NO7

>  <MolWeight> (3,714)
473.5586

>  <Cat> (3,714)
S5472

>  <Name> (3,714)
Nafronyl oxalate salt

>  <Synonyms> (3,714)
N/A

>  <Target> (3,714)
5-HT Receptor

>  <Form> (3,714)
oxalate 

>  <CAS> (3,714)
474972

>  <URL> (3,714)
http://selleckchem.com/products/nafronyl-oxalate-salt.html

$$$$
S5473 Pivmecillinam hydrochloride.cdx
csChFnd80/03291913072D

 32 33  0  0  0  0  0  0  0  0999 V2000
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   10.3447    3.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3962    2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2177    0.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2403    1.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5640    2.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2325    3.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9589    2.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 28  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
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  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
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  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 26 27  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 24 32  1  0  0  0  0
M  END
>  <Mol_ID> (3,715)
3715

>  <Formula> (3,715)
C21H34ClN3O5S

>  <MolWeight> (3,715)
476.02976

>  <Cat> (3,715)
S5473

>  <Name> (3,715)
Pivmecillinam hydrochloride

>  <Synonyms> (3,715)
N/A

>  <Target> (3,715)
Anti-infection

>  <Form> (3,715)
hydrochloride 

>  <CAS> (3,715)
32887-03-9

>  <URL> (3,715)
http://selleckchem.com/products/pivmecillinam-hydrochloride.html

$$$$
S5480 Clidinium Bromide.cdx
csChFnd80/03291913072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.8108    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    2.9289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263    6.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    4.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1941    3.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,716)
3716

>  <Formula> (3,716)
C22H26BrNO3

>  <MolWeight> (3,716)
432.35074

>  <Cat> (3,716)
S5480

>  <Name> (3,716)
Clidinium Bromide

>  <Synonyms> (3,716)
N/A

>  <Target> (3,716)
AChR

>  <Form> (3,716)
bromide 

>  <CAS> (3,716)
3485-62-9

>  <URL> (3,716)
http://selleckchem.com/products/clidinium-bromide.html

$$$$
S5485 Desipramine Hydrochloride.cdx
csChFnd80/03291913072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.9214    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950    6.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833    6.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1891    5.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726    7.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1297    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9090    7.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,717)
3717

>  <Formula> (3,717)
C18H23ClN2

>  <MolWeight> (3,717)
302.84162

>  <Cat> (3,717)
S5485

>  <Name> (3,717)
Desipramine Hydrochloride

>  <Synonyms> (3,717)
Desmethylimipramine, Norimipramine, EX-4355, G-35020, JB-8181, NSC-114901

>  <Target> (3,717)
5-HT Receptor

>  <Form> (3,717)
hydrochloride 

>  <CAS> (3,717)
 58-28-6

>  <URL> (3,717)
http://selleckchem.com/products/desipramine-hydrochloride.html

$$$$
S5486 Fluorometholone.cdx
csChFnd80/03291913072D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6512    3.5034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8681    4.2068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2951    5.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6512    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    3.5034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6108    6.0499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2951    4.2068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8681    5.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4270    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4270    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  0  0  0  0
  9  1  1  0  0  0  0
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  5  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 19  1  6  0  0  0
  3 10  1  0  0  0  0
  6  3  1  0  0  0  0
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 12  4  2  0  0  0  0
 13  4  1  0  0  0  0
  7  5  1  0  0  0  0
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 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
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 10  8  1  0  0  0  0
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 16  9  2  0  0  0  0
 11 13  1  0  0  0  0
 18 12  1  0  0  0  0
 13 26  1  6  0  0  0
 14 15  1  0  0  0  0
 18 16  1  0  0  0  0
 20 17  2  0  0  0  0
 27 17  1  0  0  0  0
 21 18  2  0  0  0  0
M  END
>  <Mol_ID> (3,718)
3718

>  <Formula> (3,718)
C22H29FO4

>  <MolWeight> (3,718)
376.4616632

>  <Cat> (3,718)
S5486

>  <Name> (3,718)
Fluorometholone

>  <Synonyms> (3,718)
Oxylone

>  <Target> (3,718)
Glucocorticoid Receptor

>  <Form> (3,718)
free base

>  <CAS> (3,718)
426-13-1

>  <URL> (3,718)
http://selleckchem.com/products/fluorometholone.html

$$$$
S5510 DMNB.cdx
csChFnd80/03291913072D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,719)
3719

>  <Formula> (3,719)
C9H9NO5

>  <MolWeight> (3,719)
211.17146

>  <Cat> (3,719)
S5510

>  <Name> (3,719)
DMNB

>  <Synonyms> (3,719)
DMDNB; 2,3-dimethyl-2,3-dinitrobutane

>  <Target> (3,719)
Others

>  <Form> (3,719)
free base

>  <CAS> (3,719)
20357-25-9

>  <URL> (3,719)
http://selleckchem.com/products/dmnb.html

$$$$
S5511 Ethyl (triphenylphosphoranylidene) acetate.cdx
csChFnd80/03291913072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.9836    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340    2.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817    5.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483    3.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0101    5.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255    2.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310    6.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699    4.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249    1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608    3.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3878    4.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6372    1.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    7.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393    6.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651    1.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8663    3.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    5.9768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9308    0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030    7.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000    1.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2439    3.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7224    2.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,720)
3720

>  <Formula> (3,720)
C22H21O2P

>  <MolWeight> (3,720)
348.374701

>  <Cat> (3,720)
S5511

>  <Name> (3,720)
Ethyl (triphenylphosphoranylidene) acetate

>  <Synonyms> (3,720)
(Carbethoxymethylene)triphenylphosphorane, Triphenylcarbethoxymethylenephosphorane, Ethyl 2-(tripheny

>  <Target> (3,720)
AChR

>  <Form> (3,720)
free base

>  <CAS> (3,720)
1099-45-2

>  <URL> (3,720)
http://selleckchem.com/products/ethyl-triphenylphosphoranylidene-acetate.html

$$$$
S5512 Juglone.cdx
csChFnd80/03291913072D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,721)
3721

>  <Formula> (3,721)
C10H6O3

>  <MolWeight> (3,721)
174.15284

>  <Cat> (3,721)
S5512

>  <Name> (3,721)
Juglone

>  <Synonyms> (3,721)
Regianin; 5-Hydroxy-1,4-naphthoquinone

>  <Target> (3,721)
Others

>  <Form> (3,721)
free base

>  <CAS> (3,721)
481-39-0

>  <URL> (3,721)
http://selleckchem.com/products/juglone.html

$$$$
S5514 Lanthanum(III) chloride heptahydrate.cdx
csChFnd80/03291913072D

 11  3  0  0  0  0  0  0  0  0999 V2000
    9.0543    1.4000    0.0000 La  0  0  0  0  0  0  0  0  0  0  0  0
    7.8325    2.0905    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2412    2.0650    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0543    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   13.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   13.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   11.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   11.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   10.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <Mol_ID> (3,722)
3722

>  <Formula> (3,722)
Cl3H14LaO7

>  <MolWeight> (3,722)
371.37146

>  <Cat> (3,722)
S5514

>  <Name> (3,722)
Lanthanum(III) chloride heptahydrate

>  <Synonyms> (3,722)
N/A

>  <Target> (3,722)
Calcium Channel

>  <Form> (3,722)
salt

>  <CAS> (3,722)
10025-84-0

>  <URL> (3,722)
http://selleckchem.com/products/lanthanum-iii-chloride-heptahydrate.html

$$$$
S5517 N-Phenylanthranilic acid.cdx
csChFnd80/03291913072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,723)
3723

>  <Formula> (3,723)
C13H11NO2

>  <MolWeight> (3,723)
213.23194

>  <Cat> (3,723)
S5517

>  <Name> (3,723)
Fenamic acid

>  <Synonyms> (3,723)
N-Phenylanthranilic acid, 2-(Phenylamino)benzoic acid, 2-Anilinobenzoic acid, Diphenylamine-2-carboxy

>  <Target> (3,723)
Immunology & Inflammation related

>  <Form> (3,723)
free base

>  <CAS> (3,723)
91-40-7

>  <URL> (3,723)
http://selleckchem.com/products/fenamic-acid.html

$$$$
S5518 D-Glucose 6-phosphate disodium salt.cdx
csChFnd80/03291913072D

 18 15  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.3995    0.8876    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.2032    2.8015    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.7657    0.8327    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,724)
3724

>  <Formula> (3,724)
C6H11Na2O9P

>  <MolWeight> (3,724)
304.099441

>  <Cat> (3,724)
S5518

>  <Name> (3,724)
D-Glucose 6-phosphate disodium salt

>  <Synonyms> (3,724)
N/A

>  <Target> (3,724)
Others

>  <Form> (3,724)
disodium salt

>  <CAS> (3,724)
3671-99-6

>  <URL> (3,724)
http://selleckchem.com/products/d-glucose-6-phosphate-disodium-salt.html

$$$$
S5519 4-Methylsalicylic acid.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2260    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    3.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    4.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    6.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161    6.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,725)
3725

>  <Formula> (3,725)
C8H8O3

>  <MolWeight> (3,725)
152.14732

>  <Cat> (3,725)
S5519

>  <Name> (3,725)
4-Methylsalicylic acid

>  <Synonyms> (3,725)
m-Cresotic acid,  2-Hydroxy-4-methylbenzoic acid, m-Cresotinic acid, 2-Hydroxy-p-toluic acid

>  <Target> (3,725)
Others

>  <Form> (3,725)
free base

>  <CAS> (3,725)
50-85-1

>  <URL> (3,725)
http://selleckchem.com/products/4-methylsalicylic-acid.html

$$$$
S5521 Eosin Y Disodium Trihydrate.cdx
csChFnd80/03291913072D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.0714    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8590    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2839    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9388    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8590    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2839    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4963    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5694    2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7714    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    6.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    6.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4963    6.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7087    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4346    0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5943    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    7.4870    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2217    3.2870    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.7087    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4963    7.4870    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.9212    3.2870    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0652    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217    6.0870    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.9212    6.0870    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0716    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.2125    6.1066    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 13  1  0  0  0  0
  9 17  2  0  0  0  0
 10 18  1  0  0  0  0
 10 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 21  1  0  0  0  0
 16 24  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 24  1  0  0  0  0
 18 27  2  0  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,726)
3726

>  <Formula> (3,726)
C20H6Br4Na2O5

>  <MolWeight> (3,726)
691.85418

>  <Cat> (3,726)
S5521

>  <Name> (3,726)
Eosin Y Disodium

>  <Synonyms> (3,726)
N/A

>  <Target> (3,726)
Others

>  <Form> (3,726)
disodium salt

>  <CAS> (3,726)
17372-87-1

>  <URL> (3,726)
http://selleckchem.com/products/eosin-y-disodium.html

$$$$
S5522 S-Trityl-L-cysteine.cdx
csChFnd80/03291913072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.3997    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3997    1.7751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6998    2.9874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2998    2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998    4.1999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997    5.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7997    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    8.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4123    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    5.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    5.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4123    7.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4123    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    7.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 10 21  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 11 26  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (3,727)
3727

>  <Formula> (3,727)
C22H21NO2S

>  <MolWeight> (3,727)
363.47264

>  <Cat> (3,727)
S5522

>  <Name> (3,727)
H-Cys(Trt)-OH

>  <Synonyms> (3,727)
L-Cys(Trt)-OH, H-L-Cys(Trt)-OH, S-Tritylcysteine

>  <Target> (3,727)
Kinesin

>  <Form> (3,727)
free base

>  <CAS> (3,727)
328542

>  <URL> (3,727)
http://selleckchem.com/products/h-cys-trt-oh.html

$$$$
S5525 SodiuM Metatungstate.cdx
csChFnd80/03291913072D

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   16.5040    5.4229    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    6.3172   10.5388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    9.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6554    8.0590    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2451    9.3683    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8686    4.4263    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
    6.3456    5.7528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1551    5.5273    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
   12.1551    6.9144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3950    4.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9763    4.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0631    9.5684    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
   13.2250    8.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0631   10.9470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    8.8314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363    8.9522    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486    8.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363   10.3308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    8.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766    1.9393    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
    2.5253    1.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888    1.2198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766    3.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5686    9.4002    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
   20.7738    8.6720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5686   10.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3373    8.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661    5.3245    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.6308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0216    1.8701    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
   20.0389    3.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8075    1.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2873    1.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0709    1.8507    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
   17.2674    1.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8832    1.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1143    3.2726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0257    1.8625    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
   13.2308    1.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    1.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0690    3.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5905    6.8396    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   17.8363    5.4639    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.5068    9.4511    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.0839    8.0386    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4542    4.6925    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.9447    3.3396    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.9816    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 21  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  2  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  2  0  0  0  0
 40 41  2  0  0  0  0
 40 42  2  0  0  0  0
 40 43  2  0  0  0  0
 44 45  2  0  0  0  0
 44 46  2  0  0  0  0
 44 47  2  0  0  0  0
 48 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  2  0  0  0  0
M  END
>  <Mol_ID> (3,728)
3728

>  <Formula> (3,728)
H2Na6O40W12

>  <MolWeight> (3,728)
2986.0105

>  <Cat> (3,728)
S5525

>  <Name> (3,728)
SodiuM Metatungstate

>  <Synonyms> (3,728)
Sodium Polytungstate

>  <Target> (3,728)
Others

>  <Form> (3,728)
salt

>  <CAS> (3,728)
12141-67-2

>  <URL> (3,728)
http://selleckchem.com/products/sodium-metatungstate.html

$$$$
S5527 Salmeterol.cdx
csChFnd80/03291913072D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8581    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2830    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9203    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1327    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7700    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4073    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0446    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2613    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0446    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4779    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2614    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4779    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
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 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (3,729)
3729

>  <Formula> (3,729)
C25H37NO4

>  <MolWeight> (3,729)
415.56558

>  <Cat> (3,729)
S5527

>  <Name> (3,729)
Salmeterol

>  <Synonyms> (3,729)
Astmerole, GR-33343X, SN408D

>  <Target> (3,729)
Adrenergic Receptor

>  <Form> (3,729)
free base

>  <CAS> (3,729)
89365-50-4

>  <URL> (3,729)
http://selleckchem.com/products/salmeterol.html

$$$$
S5528 Acetophenone.cdx
csChFnd80/03291913072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4174    2.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148    0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6298    2.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462    2.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    4.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (3,730)
3730

>  <Formula> (3,730)
C8H8O

>  <MolWeight> (3,730)
120.14852

>  <Cat> (3,730)
S5528

>  <Name> (3,730)
Acetophenone

>  <Synonyms> (3,730)
Methyl phenyl ketone, Phenylethanone

>  <Target> (3,730)
Others

>  <Form> (3,730)
free base

>  <CAS> (3,730)
98-86-2

>  <URL> (3,730)
http://selleckchem.com/products/acetophenone.html

$$$$
S5529 Galangin.cdx
csChFnd80/03291913072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6432    4.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8547    2.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    2.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    6.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    6.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    2.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    4.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2658    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    0.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    2.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6858    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7180    0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,731)
3731

>  <Formula> (3,731)
C15H10O5

>  <MolWeight> (3,731)
270.2369

>  <Cat> (3,731)
S5529

>  <Name> (3,731)
Galangin

>  <Synonyms> (3,731)
3,5,7-trihydroxyflavone; Norizalpinin

>  <Target> (3,731)
P450 (e.g. CYP17)

>  <Form> (3,731)
free base

>  <CAS> (3,731)
548-83-4

>  <URL> (3,731)
http://selleckchem.com/products/galangin.html

$$$$
S5530 Geraniol.cdx
csChFnd80/03291913072D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,732)
3732

>  <Formula> (3,732)
C10H18O

>  <MolWeight> (3,732)
154.24932

>  <Cat> (3,732)
S5530

>  <Name> (3,732)
Geraniol

>  <Synonyms> (3,732)
N/A

>  <Target> (3,732)
Others

>  <Form> (3,732)
free base

>  <CAS> (3,732)
106-24-1

>  <URL> (3,732)
http://selleckchem.com/products/geraniol.html

$$$$
S5534 Cinchocaine.cdx
csChFnd80/03291913072D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.4247    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025    2.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    4.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    2.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    4.2121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    4.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0764    2.8244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    0.7264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    6.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    2.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    7.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5002    2.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    8.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    2.1259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    9.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9245    2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    0.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351   10.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1367    2.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9244    0.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,733)
3733

>  <Formula> (3,733)
C20H29N3O2

>  <MolWeight> (3,733)
343.46316

>  <Cat> (3,733)
S5534

>  <Name> (3,733)
Cinchocaine

>  <Synonyms> (3,733)
Dibucaine

>  <Target> (3,733)
Others

>  <Form> (3,733)
free base

>  <CAS> (3,733)
85-79-0

>  <URL> (3,733)
http://selleckchem.com/products/cinchocaine.html

$$$$
S5541 Dimetridazole.cdx
csChFnd80/03291913072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4276    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    1.5129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716    3.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    1.3968    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6471    2.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568    0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536    3.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0984    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0372    2.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (3,734)
3734

>  <Formula> (3,734)
C5H7N3O2

>  <MolWeight> (3,734)
141.12798

>  <Cat> (3,734)
S5541

>  <Name> (3,734)
Dimetridazole

>  <Synonyms> (3,734)
N/A

>  <Target> (3,734)
Anti-infection

>  <Form> (3,734)
free base

>  <CAS> (3,734)
551-92-8

>  <URL> (3,734)
http://selleckchem.com/products/dimetridazole.html

$$$$
S5543 1, 10-Phenanthroline monohydrate.cdx
csChFnd80/03291913072D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.7963    2.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922    2.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958    3.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    1.4091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8918    3.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8928    1.4075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970    5.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    3.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6927    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952    5.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2958    3.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9984    2.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2224    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,735)
3735

>  <Formula> (3,735)
C12H10N2O

>  <MolWeight> (3,735)
198.2206

>  <Cat> (3,735)
S5543

>  <Name> (3,735)
1, 10-Phenanthroline monohydrate

>  <Synonyms> (3,735)
Phenanthroline monohydrate

>  <Target> (3,735)
Others

>  <Form> (3,735)
hydrate 

>  <CAS> (3,735)
5144-89-8

>  <URL> (3,735)
http://selleckchem.com/products/1-10-phenanthroline-monohydrate.html

$$$$
S5544 D-Ribose.cdx
csChFnd80/03291913072D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,736)
3736

>  <Formula> (3,736)
C5H10O5

>  <MolWeight> (3,736)
150.1299

>  <Cat> (3,736)
S5544

>  <Name> (3,736)
D-Ribose

>  <Synonyms> (3,736)
N/A

>  <Target> (3,736)
Others

>  <Form> (3,736)
free base

>  <CAS> (3,736)
 50-69-1

>  <URL> (3,736)
http://selleckchem.com/products/d-ribose.html

$$$$
S5545 DL-Serine.cdx
csChFnd80/03291913072D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (3,737)
3737

>  <Formula> (3,737)
C3H7NO3

>  <MolWeight> (3,737)
105.09258

>  <Cat> (3,737)
S5545

>  <Name> (3,737)
DL-Serine

>  <Synonyms> (3,737)
N/A

>  <Target> (3,737)
PKM

>  <CAS> (3,737)
302-84-1

>  <URL> (3,737)
http://selleckchem.com/products/dl-serine.html

$$$$
S5547 Hydroxylammonium chloride.cdx
csChFnd80/03291913072D

  3  1  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <Mol_ID> (3,738)
3738

>  <Formula> (3,738)
ClH4NO

>  <MolWeight> (3,738)
69.49086

>  <Cat> (3,738)
S5547

>  <Name> (3,738)
Hydroxylammonium chloride

>  <Synonyms> (3,738)
Hydroxylamine hydrochloride

>  <Target> (3,738)
Others

>  <CAS> (3,738)
1304222

>  <URL> (3,738)
http://selleckchem.com/products/hydroxylammonium-chloride.html

$$$$
S5549 DL-Arginine.cdx
csChFnd80/03291913072D

 12 11  0  0  0  0  0  0  0  0999 V2000
    8.4873    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2748    1.4002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0624    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  8 10  1  0  0  0  0
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  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,739)
3739

>  <Formula> (3,739)
C6H14N4O2

>  <MolWeight> (3,739)
174.20096

>  <Cat> (3,739)
S5549

>  <Name> (3,739)
DL-Arginine

>  <Synonyms> (3,739)
N/A

>  <Target> (3,739)
Others

>  <Form> (3,739)
free base

>  <CAS> (3,739)
7200-25-1

>  <URL> (3,739)
http://selleckchem.com/products/dl-arginine.html

$$$$
S5551 6-Paradol.cdx
csChFnd80/03291913072D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.8503    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5498    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7622    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 11  1  0  0  0  0
  3 20  2  0  0  0  0
M  END
>  <Mol_ID> (3,740)
3740

>  <Formula> (3,740)
C17H26O3

>  <MolWeight> (3,740)
278.38654

>  <Cat> (3,740)
S5551

>  <Name> (3,740)
6-Paradol

>  <Synonyms> (3,740)
N/A

>  <Target> (3,740)
Others

>  <Form> (3,740)
free base

>  <CAS> (3,740)
27113-22-0

>  <URL> (3,740)
http://selleckchem.com/products/6-paradol.html

$$$$
S5552 Amenamevir.cdx
csChFnd80/03291913072D

 34 37  0  0  0  0  0  0  0  0999 V2000
   12.0204    0.7539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3892    0.4607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0912    1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1558    2.7139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6663    2.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6713    4.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4601    4.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2491    4.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0367    4.9640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258    4.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (3,741)
3741

>  <Formula> (3,741)
C24H26N4O5S

>  <MolWeight> (3,741)
482.55204

>  <Cat> (3,741)
S5552

>  <Name> (3,741)
Amenamevir

>  <Synonyms> (3,741)
ASP2151

>  <Form> (3,741)
free base

>  <CAS> (3,741)
841301-32-4

>  <URL> (3,741)
http://selleckchem.com/products/amenamevir.html

$$$$
S5553 Kasugamycin hydrochloride.cdx
csChFnd80/03291913072D

 27 27  0  0  0  0  0  0  0  0999 V2000
    9.6927    2.4320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4808    1.7323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    1.7279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6927    3.8349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2689    2.4320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1356    2.4343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9121    0.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    4.5390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4847    4.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    1.7355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2689    3.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0625    0.3388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0560    4.5416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,742)
3742

>  <Formula> (3,742)
C14H26ClN3O9

>  <MolWeight> (3,742)
415.82394

>  <Cat> (3,742)
S5553

>  <Name> (3,742)
Kasugamycin hydrochloride

>  <Synonyms> (3,742)
N/A

>  <Target> (3,742)
Anti-infection

>  <Form> (3,742)
hydrochloride 

>  <CAS> (3,742)
19408-46-9

>  <URL> (3,742)
http://selleckchem.com/products/kasugamycin-hydrochloride.html

$$$$
S5554 Lanatoside C.cdx
csChFnd80/03291913072D

 72 80  0  0  0  0  0  0  0  0999 V2000
   27.7632   15.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,743)
3743

>  <Formula> (3,743)
C49H76O20

>  <MolWeight> (3,743)
985.11574

>  <Cat> (3,743)
S5554

>  <Name> (3,743)
Lanatoside C

>  <Synonyms> (3,743)
N/A

>  <Target> (3,743)
ATPase

>  <Form> (3,743)
free base

>  <CAS> (3,743)
17575-22-3

>  <URL> (3,743)
http://selleckchem.com/products/lanatoside-c.html

$$$$
S5555 Pamabrom.cdx
csChFnd80/03291913072D

 20 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,744)
3744

>  <Formula> (3,744)
C11H18BrN5O3

>  <MolWeight> (3,744)
348.19632

>  <Cat> (3,744)
S5555

>  <Name> (3,744)
Pamabrom

>  <Synonyms> (3,744)
N/A

>  <Target> (3,744)
Others

>  <Form> (3,744)
salt

>  <CAS> (3,744)
606-04-2

>  <URL> (3,744)
http://selleckchem.com/products/pamabrom.html

$$$$
S5556 (-)-Sparteini Sulfas.cdx
csChFnd80/03291913072D

 31 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,745)
3745

>  <Formula> (3,745)
C15H38N2O9S

>  <MolWeight> (3,745)
422.53522

>  <Cat> (3,745)
S5556

>  <Name> (3,745)
(-)-Sparteine Sulfate

>  <Synonyms> (3,745)
N/A

>  <Target> (3,745)
Sodium Channel

>  <Form> (3,745)
sulfate pentahydrate

>  <CAS> (3,745)
1556278

>  <URL> (3,745)
http://selleckchem.com/products/sparteini-sulfas.html

$$$$
S5557 Aklomide.cdx
csChFnd80/03291913072D

 13 13  0  0  0  0  0  0  0  0999 V2000
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    2.4366    2.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    0.7034    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    0.0079    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,746)
3746

>  <Formula> (3,746)
C7H5ClN2O3

>  <MolWeight> (3,746)
200.5792

>  <Cat> (3,746)
S5557

>  <Name> (3,746)
Aklomide

>  <Synonyms> (3,746)
2-Chloro-4-nitrobenzamide

>  <Target> (3,746)
Anti-infection

>  <Form> (3,746)
free base

>  <CAS> (3,746)
3011-89-0

>  <URL> (3,746)
http://selleckchem.com/products/aklomide.html

$$$$
S5558 D-Pantothenate Sodium.cdx
csChFnd80/03291913072D

 16 14  0  0  0  0  0  0  0  0999 V2000
    9.6333    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8458    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4209    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6333    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5458    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0582    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1458    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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M  END
>  <Mol_ID> (3,747)
3747

>  <Formula> (3,747)
C9H16NNaO5

>  <MolWeight> (3,747)
241.21681

>  <Cat> (3,747)
S5558

>  <Name> (3,747)
D-Pantothenate Sodium

>  <Synonyms> (3,747)
N/A

>  <Target> (3,747)
Vitamin

>  <Form> (3,747)
sodium salt

>  <CAS> (3,747)
867-81-2

>  <URL> (3,747)
http://selleckchem.com/products/d-pantothenate-sodium.html

$$$$
S5562 2-Hydroxybenzyl alcohol.cdx
csChFnd80/03291913072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6364    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    0.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    2.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,748)
3748

>  <Formula> (3,748)
C7H8O2

>  <MolWeight> (3,748)
124.13722

>  <Cat> (3,748)
S5562

>  <Name> (3,748)
2-Hydroxybenzyl alcohol

>  <Synonyms> (3,748)
2-Hydroxybenzyl alcohol, Salicain, Diathesin, Saligenin, Saligenol, o-Methylolphenol; ¦Á,2-Toluenedio

>  <Target> (3,748)
Others

>  <Form> (3,748)
free base

>  <CAS> (3,748)
32880

>  <URL> (3,748)
http://selleckchem.com/products/2-hydroxybenzyl-alcohol.html

$$$$
S5567 Trimethadione.cdx
csChFnd80/03291913072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742    2.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819    3.6240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110    3.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442    0.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6  8  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (3,749)
3749

>  <Formula> (3,749)
C6H9NO3

>  <MolWeight> (3,749)
143.14056

>  <Cat> (3,749)
S5567

>  <Name> (3,749)
Trimethadione

>  <Synonyms> (3,749)
N/A

>  <Target> (3,749)
Others

>  <CAS> (3,749)
127-48-0

>  <URL> (3,749)
http://selleckchem.com/products/trimethadione.html

$$$$
S5569 Anisole.cdx
csChFnd80/03291913072D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.2198    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    4.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    0.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (3,750)
3750

>  <Formula> (3,750)
C7H8O

>  <MolWeight> (3,750)
108.13782

>  <Cat> (3,750)
S5569

>  <Name> (3,750)
Anisole

>  <Synonyms> (3,750)
methoxybenzene, Phenoxymethane

>  <Target> (3,750)
Others

>  <Form> (3,750)
free base

>  <CAS> (3,750)
100-66-3

>  <URL> (3,750)
http://selleckchem.com/products/anisole.html

$$$$
S5570 Arachidic acid.cdx
csChFnd80/03291913072D

 22 21  0  0  0  0  0  0  0  0999 V2000
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,751)
3751

>  <Formula> (3,751)
C20H40O2

>  <MolWeight> (3,751)
312.5304

>  <Cat> (3,751)
S5570

>  <Name> (3,751)
Arachidic acid

>  <Synonyms> (3,751)
eicosanoic acid, Icosanoic Acid

>  <Target> (3,751)
Others

>  <Form> (3,751)
free base

>  <CAS> (3,751)
506-30-9

>  <URL> (3,751)
http://selleckchem.com/products/arachidic-acid.html

$$$$
S5571 L-Asparagine.cdx
csChFnd80/03291913072D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,752)
3752

>  <Formula> (3,752)
C4H8N2O3

>  <MolWeight> (3,752)
132.11792

>  <Cat> (3,752)
S5571

>  <Name> (3,752)
L-Asparagine

>  <Synonyms> (3,752)
2-Aminosuccinamic acid, alpha-aminosuccinamic acid

>  <Target> (3,752)
Others

>  <Form> (3,752)
free base

>  <CAS> (3,752)
70-47-3

>  <URL> (3,752)
http://selleckchem.com/products/l-asparagine.html

$$$$
S5572 Azetidine-2-carboxylic acid.cdx
csChFnd80/03291913072D

  7  7  0  0  0  0  0  0  0  0999 V2000
    0.9900    2.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9900    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (3,753)
3753

>  <Formula> (3,753)
C4H7NO2

>  <MolWeight> (3,753)
101.10388

>  <Cat> (3,753)
S5572

>  <Name> (3,753)
Azetidine-2-carboxylic acid

>  <Synonyms> (3,753)
N/A

>  <Target> (3,753)
Others

>  <Form> (3,753)
free base

>  <CAS> (3,753)
225452

>  <URL> (3,753)
http://selleckchem.com/products/azetidine-2-carboxylic-acid.html

$$$$
S5574 Benzaldehyde.cdx
csChFnd80/03291913072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,754)
3754

>  <Formula> (3,754)
C7H6O

>  <MolWeight> (3,754)
106.12194

>  <Cat> (3,754)
S5574

>  <Name> (3,754)
Benzoic aldehyde

>  <Synonyms> (3,754)
Benzenecarboxaldehyde, Phenylmethanal, Benzoic aldehyde 

>  <Target> (3,754)
Others

>  <Form> (3,754)
free base

>  <CAS> (3,754)
100-52-7

>  <URL> (3,754)
http://selleckchem.com/products/benzaldehyde.html

$$$$
S5575 2-Benzoxazolinone.cdx
csChFnd80/03291913072D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4349    2.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    2.5256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    2.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    0.2656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9831    1.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,755)
3755

>  <Formula> (3,755)
C7H5NO2

>  <MolWeight> (3,755)
135.1201

>  <Cat> (3,755)
S5575

>  <Name> (3,755)
2-Benzoxazolinone

>  <Synonyms> (3,755)
2-Hydroxybenzoxazole

>  <Target> (3,755)
Others

>  <Form> (3,755)
free base

>  <CAS> (3,755)
59-49-4

>  <URL> (3,755)
http://selleckchem.com/products/2-benzoxazolinone.html

$$$$
S5576 Benzyl acetate.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4353    2.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    2.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741    2.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2874    2.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741    4.1840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (3,756)
3756

>  <Formula> (3,756)
C9H10O2

>  <MolWeight> (3,756)
150.1745

>  <Cat> (3,756)
S5576

>  <Name> (3,756)
Benzyl acetate

>  <Synonyms> (3,756)
Acetic acid benzyl ester, Benzyl ethanoate, Phenylmethyl acetate

>  <Target> (3,756)
Others

>  <Form> (3,756)
free base

>  <CAS> (3,756)
140-11-4

>  <URL> (3,756)
http://selleckchem.com/products/benzyl-acetate.html

$$$$
S5578 Cadaverine.cdx
csChFnd80/03291913072D

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.6486    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425    0.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616    0.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3108    0.6872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (3,757)
3757

>  <Formula> (3,757)
C5H14N2

>  <MolWeight> (3,757)
102.17806

>  <Cat> (3,757)
S5578

>  <Name> (3,757)
Cadaverine

>  <Synonyms> (3,757)
Pentane-1,5-diamine; 1,5-Diaminopentane; Pentamethylenediamine

>  <Target> (3,757)
Others

>  <Form> (3,757)
free base

>  <CAS> (3,757)
462-94-2

>  <URL> (3,757)
http://selleckchem.com/products/cadaverine.html

$$$$
S5579 Chelidonic acid.cdx
csChFnd80/03291913072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,758)
3758

>  <Formula> (3,758)
C7H4O6

>  <MolWeight> (3,758)
184.10306

>  <Cat> (3,758)
S5579

>  <Name> (3,758)
Chelidonic acid

>  <Synonyms> (3,758)
Jerva acid, Jervaic acid, ¦Ã-Pyrone-2,6-dicarboxylic acid

>  <Target> (3,758)
Immunology & Inflammation related

>  <Form> (3,758)
free base

>  <CAS> (3,758)
99-32-1

>  <URL> (3,758)
http://selleckchem.com/products/chelidonic-acid.html

$$$$

csChFnd80/03291913072D

  1  0  0  0  0  0  0  0  0  0999 V2000
    0.2500   -9.3000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (3,759)
3759

>  <Formula> (3,759)
R

>  <Cat> (3,759)
S5580

>  <Name> (3,759)
Arabic gum

>  <Synonyms> (3,759)
N/A

>  <Target> (3,759)
Others

>  <CAS> (3,759)
2593228

>  <URL> (3,759)
http://selleckchem.com/products/arabic-gum.html

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/03291913072D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.6898    3.6556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898    5.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    5.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023    5.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    5.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3232    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    2.9580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3350    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3718    0.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    1.2746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3979    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656    2.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2025    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    1.2572    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9  1  1  1  0  0  0
M  END
>  <Mol_ID> (3,760)
3760

>  <Formula> (3,760)
C9H14ClN3O5

>  <MolWeight> (3,760)
279.67756

>  <Cat> (3,760)
S5582

>  <Name> (3,760)
Cytarabine hydrochloride

>  <Synonyms> (3,760)
N/A

>  <Target> (3,760)
DNA/RNA Synthesis

>  <Form> (3,760)
hydrochloride 

>  <CAS> (3,760)
69-74-9

>  <URL> (3,760)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
S5583 Cinnamyl acetate.cdx
csChFnd80/03291913072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    7.2713    2.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    2.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    2.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2847    0.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444    2.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7074    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5046    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    2.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7160    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    2.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    4.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (3,761)
3761

>  <Formula> (3,761)
C11H12O2

>  <MolWeight> (3,761)
176.21178

>  <Cat> (3,761)
S5583

>  <Name> (3,761)
Cinnamyl acetate

>  <Synonyms> (3,761)
3-Phenylallyl acetate

>  <Target> (3,761)
Others

>  <Form> (3,761)
free base

>  <CAS> (3,761)
103-54-8

>  <URL> (3,761)
http://selleckchem.com/products/cinnamyl-acetate.html

$$$$
S5584 Citronellol.cdx
csChFnd80/03291913072D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,762)
3762

>  <Formula> (3,762)
C10H20O

>  <MolWeight> (3,762)
156.2652

>  <Cat> (3,762)
S5584

>  <Name> (3,762)
Citronellol

>  <Synonyms> (3,762)
dihydrogeraniol, (¡À)-¦Â-Citronellol

>  <Target> (3,762)
Others

>  <Form> (3,762)
free base

>  <CAS> (3,762)
106-22-9

>  <URL> (3,762)
http://selleckchem.com/products/citronellol.html

$$$$
S5585 Citronellal.cdx
csChFnd80/03291913072D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,763)
3763

>  <Formula> (3,763)
C10H18O

>  <MolWeight> (3,763)
154.24932

>  <Cat> (3,763)
S5585

>  <Name> (3,763)
Citronellal

>  <Synonyms> (3,763)
rhodinal; 2,3-Dihydrocitral

>  <Target> (3,763)
Others

>  <Form> (3,763)
free base

>  <CAS> (3,763)
106-23-0

>  <URL> (3,763)
http://selleckchem.com/products/citronellal.html

$$$$
S5586 3-Hydroxycinnamic acid.cdx
csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4074    3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    4.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268    4.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2113    3.5022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268    5.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (3,764)
3764

>  <Formula> (3,764)
C9H8O3

>  <MolWeight> (3,764)
164.15802

>  <Cat> (3,764)
S5586

>  <Name> (3,764)
3-Hydroxycinnamic acid

>  <Synonyms> (3,764)
meta-Coumaric acid, m-Coumaric acid, m-Coumarate

>  <Target> (3,764)
Others

>  <Form> (3,764)
free base

>  <CAS> (3,764)
14755-02-3

>  <URL> (3,764)
http://selleckchem.com/products/3-hydroxycinnamic-acid.html

$$$$
S5587 2,3-Benzofuran.cdx
csChFnd80/03291913072D

  9 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,765)
3765

>  <Formula> (3,765)
C8H6O

>  <MolWeight> (3,765)
118.13264

>  <Cat> (3,765)
S5587

>  <Name> (3,765)
2,3-Benzofuran

>  <Synonyms> (3,765)
N/A

>  <Target> (3,765)
Others

>  <Form> (3,765)
free base

>  <CAS> (3,765)
271-89-6

>  <URL> (3,765)
http://selleckchem.com/products/2-3-benzofuran.html

$$$$
S5588 Creatine.cdx
csChFnd80/03291913072D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (3,766)
3766

>  <Formula> (3,766)
C4H9N3O2

>  <MolWeight> (3,766)
131.13316

>  <Cat> (3,766)
S5588

>  <Name> (3,766)
Creatine

>  <Synonyms> (3,766)
Methylguanidoacetic acid

>  <Target> (3,766)
Others

>  <Form> (3,766)
free base

>  <CAS> (3,766)
57-00-1

>  <URL> (3,766)
http://selleckchem.com/products/creatine.html

$$$$
S5590 Camphene.cdx
csChFnd80/03291913072D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.2366    3.4630    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4451    2.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6008    4.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451    1.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212    2.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402    4.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297    2.0249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    1.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,767)
3767

>  <Formula> (3,767)
C10H16

>  <MolWeight> (3,767)
136.23404

>  <Cat> (3,767)
S5590

>  <Name> (3,767)
Camphene

>  <Synonyms> (3,767)
N/A

>  <Target> (3,767)
Others

>  <Form> (3,767)
free base

>  <CAS> (3,767)
79-92-5

>  <URL> (3,767)
http://selleckchem.com/products/camphene.html

$$$$
S5594 ¦Á-Terpineol.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8499    2.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.1199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1483    4.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5483    1.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    3.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,768)
3768

>  <Formula> (3,768)
C10H18O

>  <MolWeight> (3,768)
154.24932

>  <Cat> (3,768)
S5594

>  <Name> (3,768)
¦Á-Terpineol

>  <Synonyms> (3,768)
N/A

>  <Target> (3,768)
Others

>  <Form> (3,768)
free base

>  <CAS> (3,768)
10482-56-1

>  <URL> (3,768)
http://selleckchem.com/products/alpha-terpineol.html

$$$$
S5595 3-Carene.cdx
csChFnd80/03291913072D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.2376    4.1997    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4415    3.4852    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4583    4.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    3.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953    6.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399    5.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,769)
3769

>  <Formula> (3,769)
C10H16

>  <MolWeight> (3,769)
136.23404

>  <Cat> (3,769)
S5595

>  <Name> (3,769)
3-Carene

>  <Synonyms> (3,769)
Carene, Delta-3-Carene

>  <Target> (3,769)
Others

>  <Form> (3,769)
free base

>  <CAS> (3,769)
13466-78-9

>  <URL> (3,769)
http://selleckchem.com/products/3-carene.html

$$$$
S5596 (1S)-(-)-¦Á-Pinene.cdx
csChFnd80/03291913072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.1829    1.8303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1320    4.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776    1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    3.0775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1661    5.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    5.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807    1.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    2.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219    0.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    4.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  6  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,770)
3770

>  <Formula> (3,770)
C10H16

>  <MolWeight> (3,770)
136.23404

>  <Cat> (3,770)
S5596

>  <Name> (3,770)
(1S)-(-)-¦Á-Pinene

>  <Synonyms> (3,770)
N/A

>  <Target> (3,770)
Others

>  <Form> (3,770)
free base

>  <CAS> (3,770)
785-26-4

>  <URL> (3,770)
http://selleckchem.com/products/1s-alpha-pinene.html

$$$$
S5597 (1R)-(-)-Menthyl acetate.cdx
csChFnd80/03291913072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8633    2.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0758    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    4.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    2.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    2.7865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2097    2.1032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0101    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370    4.9030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4421    4.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370    6.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  6 12  1  6  0  0  0
  5  4  1  1  0  0  0
M  END
>  <Mol_ID> (3,771)
3771

>  <Formula> (3,771)
C12H22O2

>  <MolWeight> (3,771)
198.30188

>  <Cat> (3,771)
S5597

>  <Name> (3,771)
(1R)-(-)-Menthyl acetate

>  <Synonyms> (3,771)
N/A

>  <Target> (3,771)
Others

>  <Form> (3,771)
free base

>  <CAS> (3,771)
2623-23-6

>  <URL> (3,771)
http://selleckchem.com/products/ 1r-menthyl-acetate.html

$$$$
S5598 p-Cymene.cdx
csChFnd80/03291913072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
>  <Mol_ID> (3,772)
3772

>  <Formula> (3,772)
C10H14

>  <MolWeight> (3,772)
134.21816

>  <Cat> (3,772)
S5598

>  <Name> (3,772)
p-Cymene

>  <Synonyms> (3,772)
4-Isopropyltoluene, 4-Methylcumene, Paracymene

>  <Target> (3,772)
Others

>  <Form> (3,772)
free base

>  <CAS> (3,772)
99-87-6

>  <URL> (3,772)
http://selleckchem.com/products/p-cymene.html

$$$$
S5599 Sodium cholate.cdx
csChFnd80/03291913072D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.1253    2.7724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3395    3.4603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9163    3.4762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1092    1.3700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3558    4.8518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6613    3.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860    2.7886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9324    4.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6773    5.2656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1412    5.5771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3718    6.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4618    4.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    1.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4824    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    4.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1503    6.6033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1412    6.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5204    6.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2206    7.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412    1.3861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9931    8.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3633    8.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2606    7.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8522    9.7037    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1412    4.1749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558    2.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    2.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2584    9.7533    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 30  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 31  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 32  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 14  1  1  0  0  0
 12 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 33  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,773)
3773

>  <Formula> (3,773)
C24H39NaO5

>  <MolWeight> (3,773)
430.55323

>  <Cat> (3,773)
S5599

>  <Name> (3,773)
Sodium cholate

>  <Synonyms> (3,773)
N/A

>  <Target> (3,773)
Others

>  <Form> (3,773)
sodium salt

>  <CAS> (3,773)
361-09-1

>  <URL> (3,773)
http://selleckchem.com/products/sodium-cholate.html

$$$$
S5614 (+)-Longifolene.cdx
csChFnd80/03291913072D

 17 19  0  0  0  0  0  0  0  0999 V2000
    4.3982    1.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2212    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074    1.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072    4.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877    3.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9725    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668    3.6730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0670    2.2730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0670    0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982    4.1056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9721    5.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721    4.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597    5.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668    5.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 13  1  0  0  0  0
  1 11  1  0  0  0  0
 13  2  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  0  0  0  0
  8  4  1  0  0  0  0
 15  5  1  0  0  0  0
  8  6  1  1  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
 13  6  1  1  0  0  0
 11 12  1  6  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 10 17  1  6  0  0  0
M  END
>  <Mol_ID> (3,774)
3774

>  <Formula> (3,774)
C15H24

>  <MolWeight> (3,774)
204.35106

>  <Cat> (3,774)
S5614

>  <Name> (3,774)
(+)-Longifolene

>  <Synonyms> (3,774)
N/A

>  <Target> (3,774)
Others

>  <Form> (3,774)
free base

>  <CAS> (3,774)
475-20-7

>  <URL> (3,774)
http://selleckchem.com/products/longifolene.html

$$$$
S5618 Hippuric acid.cdx
csChFnd80/03291913072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4282    2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    2.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.0970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    4.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    2.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812    2.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    0.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (3,775)
3775

>  <Formula> (3,775)
C9H9NO3

>  <MolWeight> (3,775)
179.17266

>  <Cat> (3,775)
S5618

>  <Name> (3,775)
Hippuric acid

>  <Synonyms> (3,775)
2-Benzamidoacetic acid, Benzoylglycine

>  <Target> (3,775)
Others

>  <Form> (3,775)
free base

>  <CAS> (3,775)
495-69-2

>  <URL> (3,775)
http://selleckchem.com/products/hippuric-acid.html

$$$$
S5628 L-Valine.cdx
csChFnd80/03291913072D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (3,776)
3776

>  <Formula> (3,776)
C5H11NO2

>  <MolWeight> (3,776)
117.14634

>  <Cat> (3,776)
S5628

>  <Name> (3,776)
L-Valine

>  <Synonyms> (3,776)
N/A

>  <Target> (3,776)
Others

>  <Form> (3,776)
free base

>  <CAS> (3,776)
72-18-4

>  <URL> (3,776)
http://selleckchem.com/products/l-valine.html

$$$$
S5629 L-Proline.cdx
csChFnd80/03291913072D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.2155    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4280    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405    1.5302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6404    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (3,777)
3777

>  <Formula> (3,777)
C5H9NO2

>  <MolWeight> (3,777)
115.13046

>  <Cat> (3,777)
S5629

>  <Name> (3,777)
L-Proline

>  <Synonyms> (3,777)
N/A

>  <Target> (3,777)
Others

>  <Form> (3,777)
free base

>  <CAS> (3,777)
147-85-3

>  <URL> (3,777)
http://selleckchem.com/products/l-proline.html

$$$$
S5631 L-Alanine.cdx
csChFnd80/03291913072D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.2138    1.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4275    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (3,778)
3778

>  <Formula> (3,778)
C3H7NO2

>  <MolWeight> (3,778)
89.09318

>  <Cat> (3,778)
S5631

>  <Name> (3,778)
L-Alanine

>  <Synonyms> (3,778)
N/A

>  <Target> (3,778)
Others

>  <Form> (3,778)
free base

>  <CAS> (3,778)
 56-41-7

>  <URL> (3,778)
http://selleckchem.com/products/l-alanine.html

$$$$
S5632 L-aspartic Acid.cdx
csChFnd80/03291913072D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6380    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (3,779)
3779

>  <Formula> (3,779)
C4H7NO4

>  <MolWeight> (3,779)
133.10268

>  <Cat> (3,779)
S5632

>  <Name> (3,779)
L-aspartic Acid

>  <Synonyms> (3,779)
N/A

>  <Target> (3,779)
Others

>  <Form> (3,779)
free base

>  <CAS> (3,779)
56-84-8

>  <URL> (3,779)
http://selleckchem.com/products/l-aspartic-acid.html

$$$$
S5633 L-methionine.cdx
csChFnd80/03291913072D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8508    1.3994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0636    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    1.3994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    3.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.0989    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,780)
3780

>  <Formula> (3,780)
C5H11NO2S

>  <MolWeight> (3,780)
149.21134

>  <Cat> (3,780)
S5633

>  <Name> (3,780)
L-methionine

>  <Synonyms> (3,780)
N/A

>  <Target> (3,780)
Others

>  <Form> (3,780)
free base

>  <CAS> (3,780)
63-68-3

>  <URL> (3,780)
http://selleckchem.com/products/l-methionine.html

$$$$
S5636 Methyl furan-2-carboxylate.cdx
csChFnd80/03291913072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.3315    0.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,781)
3781

>  <Formula> (3,781)
C6H6O3

>  <MolWeight> (3,781)
126.11004

>  <Cat> (3,781)
S5636

>  <Name> (3,781)
Methyl furan-2-carboxylate

>  <Synonyms> (3,781)
Methyl pyromucate, Methyl 2-furoate

>  <Target> (3,781)
Others

>  <Form> (3,781)
free base

>  <CAS> (3,781)
611-13-2

>  <URL> (3,781)
http://selleckchem.com/products/methyl-furan-2-carboxylate.html

$$$$
UM-164.cdx
csChFnd80/03291913072D

 45 49  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.9418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    7.0724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    8.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152    9.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    9.0342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076    7.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1305    9.0991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8770    6.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5228    8.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0922    7.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4846    7.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3075    8.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7380    9.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3457   10.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0540    6.2485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7763   11.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4463    6.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0157    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2692    7.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1928    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7623    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1546    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9775    3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4081    4.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9394    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5088    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.5470    1.4253    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9494    0.2890    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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>  <Mol_ID> (3,782)
3782

>  <Formula> (3,782)
C30H31F3N8O3S

>  <MolWeight> (3,782)
640.6791496

>  <Cat> (3,782)
S8706

>  <Name> (3,782)
UM-164

>  <Synonyms> (3,782)
N/A

>  <Target> (3,782)
Src,p38 MAPK

>  <Form> (3,782)
free base

>  <CAS> (3,782)
903564-48-7

>  <URL> (3,782)
http://selleckchem.com/products/um-164.html

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,783)
3783

>  <Formula> (3,783)
C21H24O6

>  <MolWeight> (3,783)
372.41166

>  <Cat> (3,783)
S3917

>  <Name> (3,783)
Tetrahydrocurcumin

>  <Synonyms> (3,783)
Tetrahydrodiferuloylmethane

>  <Target> (3,783)
others

>  <CAS> (3,783)
36062-04-1

>  <URL> (3,783)
http://selleckchem.com/products/.html

$$$$
S3934 Acetyl Resveratrol.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,784)
3784

>  <Formula> (3,784)
C20H18O6

>  <MolWeight> (3,784)
354.35332

>  <Cat> (3,784)
S3934

>  <Name> (3,784)
Acetyl Resveratrol

>  <Synonyms> (3,784)
N/A

>  <Target> (3,784)
Sirt12

>  <Form> (3,784)
free base

>  <CAS> (3,784)
42206-94-0

>  <URL> (3,784)
http://selleckchem.com/products/.html

$$$$
S3935 Nonivamide.cdx
csChFnd80/03291913072D

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   13.3363    2.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,785)
3785

>  <Formula> (3,785)
C17H27NO3

>  <MolWeight> (3,785)
293.40118

>  <Cat> (3,785)
S3935

>  <Name> (3,785)
Nonivamide

>  <Synonyms> (3,785)
?Pseudocapsaicin; Pelargonic acid vanillylamide; Nonanoic acid vanillylamide

>  <Target> (3,785)
TRP Channel

>  <Form> (3,785)
free base

>  <CAS> (3,785)
2444-46-4

>  <URL> (3,785)
http://selleckchem.com/products/.html

$$$$
S3936 7-Hydroxycarbostyril.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,786)
3786

>  <Formula> (3,786)
C9H7NO2

>  <MolWeight> (3,786)
161.15738

>  <Cat> (3,786)
S3936

>  <Name> (3,786)
7-Hydroxycarbostyril

>  <Synonyms> (3,786)
N/A

>  <Target> (3,786)
others

>  <Form> (3,786)
free base

>  <CAS> (3,786)
70500-72-0

>  <URL> (3,786)
http://selleckchem.com/products/.html

$$$$
S3937 Pterostilbene.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,787)
3787

>  <Formula> (3,787)
C16H16O3

>  <MolWeight> (3,787)
256.29644

>  <Cat> (3,787)
S3937

>  <Name> (3,787)
Pterostilbene

>  <Synonyms> (3,787)
N/A

>  <Target> (3,787)
autophagy

>  <Form> (3,787)
free base

>  <CAS> (3,787)
537-42-8

>  <URL> (3,787)
http://selleckchem.com/products/.html

$$$$
S3966 Nifuratel.cdx
csChFnd80/03291913072D

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M  END
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>  <Formula> (3,788)
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>  <Name> (3,788)
Nifuratel

>  <Synonyms> (3,788)
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>  <Target> (3,788)
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>  <Form> (3,788)
free base

>  <CAS> (3,788)
4936-47-4

>  <URL> (3,788)
http://selleckchem.com/products/.html

$$$$
S4891 1-Aminohydantoin Hydrochloride.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,789)
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>  <Formula> (3,789)
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S4891

>  <Name> (3,789)
1-Aminohydantoin Hydrochloride

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N/A

>  <Target> (3,789)
Others

>  <CAS> (3,789)
2827-56-7

>  <URL> (3,789)
http://selleckchem.com/products/1-aminohydantoin-hydrochloride.html

$$$$
S4984 2,2'-Cyclouridine.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,790)
3790

>  <Formula> (3,790)
C9H10N2O5

>  <MolWeight> (3,790)
226.1861

>  <Cat> (3,790)
S4984

>  <Name> (3,790)
2,2'-Cyclouridine

>  <Target> (3,790)
Others

>  <Form> (3,790)
free base

>  <CAS> (3,790)
3736-77-4

>  <URL> (3,790)
http://selleckchem.com/products/2-2-cyclouridine.html

$$$$
S4998 2-Aminobenzenesulfonamide.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,791)
3791

>  <Formula> (3,791)
C6H8N2O2S

>  <MolWeight> (3,791)
172.20492

>  <Cat> (3,791)
S4998

>  <Name> (3,791)
2-Aminobenzenesulfonamide

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Orthanilamide

>  <Target> (3,791)
DHPS

>  <CAS> (3,791)
3306-62-5

>  <URL> (3,791)
http://selleckchem.com/products/.html

$$$$
S5102 Stachyose.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,792)
3792

>  <Formula> (3,792)
C24H50O25

>  <MolWeight> (3,792)
738.6388

>  <Cat> (3,792)
S5102

>  <Name> (3,792)
Stachyose

>  <Synonyms> (3,792)
N/A

>  <Target> (3,792)
others

>  <Form> (3,792)
free base

>  <CAS> (3,792)
10094-58-3

>  <URL> (3,792)
http://selleckchem.com/products/.html

$$$$
S5205 Nilotinib  hydrochloride.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,793)
3793

>  <Formula> (3,793)
C28H23ClF3N7O

>  <MolWeight> (3,793)
565.9767296

>  <Cat> (3,793)
S5205

>  <Name> (3,793)
Nilotinib hydrochloride

>  <Synonyms> (3,793)
AMN-107 HCl

>  <Target> (3,793)
Bcr-Abl

>  <Form> (3,793)
hydrochloride 

>  <CAS> (3,793)
923288-95-3

>  <URL> (3,793)
http://selleckchem.com/products/nilotinib-hydrochloride.html

$$$$
S5247 Selamectin.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,794)
3794

>  <Formula> (3,794)
C43H63NO11

>  <MolWeight> (3,794)
769.96042

>  <Cat> (3,794)
S5247

>  <Name> (3,794)
Selamectin

>  <Synonyms> (3,794)
N/A

>  <Target> (3,794)
others

>  <Form> (3,794)
free base

>  <CAS> (3,794)
 220119-17-5

>  <URL> (3,794)
http://selleckchem.com/products/.html

$$$$
S5259 ¦Â-Nicotinamide Mononucleotide.cdx
csChFnd80/03291913072D

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.8995    5.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,795)
3795

>  <Formula> (3,795)
C11H15N2O8P

>  <MolWeight> (3,795)
334.219161

>  <Cat> (3,795)
S5259

>  <Name> (3,795)
¦Â-Nicotinamide Mononucleotide

>  <Form> (3,795)
inner salt

>  <CAS> (3,795)
1094-61-7

$$$$
S5265 TBB.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,796)
3796

>  <Formula> (3,796)
C6HBr4N3

>  <MolWeight> (3,796)
434.70824

>  <Cat> (3,796)
S5265

>  <Name> (3,796)
TBB

>  <Synonyms> (3,796)
4,5,6,7-tetrabromobenzotriazole 

>  <Target> (3,796)
Casein Kinase

>  <CAS> (3,796)
17374-26-4

>  <URL> (3,796)
http://selleckchem.com/products/tbb.html

$$$$
S5267 Nylidrin Hydrochloride.cdx
csChFnd80/03291913072D

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 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,797)
3797

>  <Formula> (3,797)
C19H26ClNO2

>  <MolWeight> (3,797)
335.86824

>  <Cat> (3,797)
S5267

>  <Name> (3,797)
Nylidrin Hydrochloride

>  <Synonyms> (3,797)
Buphenine hydrochloride

>  <Target> (3,797)
¦Â-adrenergic receptor

>  <Form> (3,797)
hydrochloride 

>  <CAS> (3,797)
849-55-8

>  <URL> (3,797)
http://selleckchem.com/products/.html

$$$$
S5272 Toceranib phosphate.cdx
csChFnd80/03291913072D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.6282    8.7151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9877    8.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0677    6.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8905    7.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2801    6.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2801    4.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4926    6.9472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7050    6.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9174    6.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1299    6.2472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4089    6.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3456    5.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5259   10.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9952    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (3,798)
3798

>  <Formula> (3,798)
C22H28FN4O6P

>  <MolWeight> (3,798)
494.4530842

>  <Cat> (3,798)
S5272

>  <Name> (3,798)
Toceranib phosphate

>  <Synonyms> (3,798)
SU11654

>  <Target> (3,798)
PDGFR¦Â

>  <Form> (3,798)
phosphate 

>  <CAS> (3,798)
874819-74-6

>  <URL> (3,798)
http://selleckchem.com/products/.html

$$$$
S5351 Cefmetazole sodium.cdx
csChFnd80/03291913072D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.7133    4.4389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1181    4.4389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7133    3.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209    4.7549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8353    5.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1181    3.0340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3348    5.1413    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7233    2.0441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8485    3.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3348    2.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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M  END
>  <Mol_ID> (3,799)
3799

>  <Formula> (3,799)
C15H16N7NaO5S3

>  <MolWeight> (3,799)
493.51621

>  <Cat> (3,799)
S5351

>  <Name> (3,799)
Cefmetazole sodium

>  <Synonyms> (3,799)
Sodium cefmetazole

>  <Target> (3,799)
others

>  <Form> (3,799)
sodium salt

>  <CAS> (3,799)
56796-39-5

>  <URL> (3,799)
http://selleckchem.com/products/.html

$$$$
S5352 Cefminox Sodium.cdx
csChFnd80/03291913072D

 35 36  0  0  0  0  0  0  0  0999 V2000
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    6.2289    9.8268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072   10.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6387    9.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 35  1  1  0  0  0
M  END
>  <Mol_ID> (3,800)
3800

>  <Formula> (3,800)
C16H20N7NaO7S3

>  <MolWeight> (3,800)
541.55747

>  <Cat> (3,800)
S5352

>  <Name> (3,800)
Cefminox Sodium

>  <Synonyms> (3,800)
Meicelin, MT-141

>  <Target> (3,800)
Anti-infection

>  <Form> (3,800)
sodium salt

>  <CAS> (3,800)
75498-96-3 

>  <URL> (3,800)
http://selleckchem.com/products/cefminox-sodium.html

$$$$
S5356 Ceftiofur.cdx
csChFnd80/03291913072D

 35 38  0  0  0  0  0  0  0  0999 V2000
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   14.9244    0.7175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    6.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8003    7.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4136    2.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2770    4.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1481    8.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3483    3.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6458    4.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 34  1  0  0  0  0
 32 33  2  0  0  0  0
  2 35  1  6  0  0  0
M  END
>  <Mol_ID> (3,801)
3801

>  <Formula> (3,801)
C19H17N5O7S3

>  <MolWeight> (3,801)
523.56258

>  <Cat> (3,801)
S5356

>  <Name> (3,801)
Ceftiofur

>  <Synonyms> (3,801)
N/A

>  <Target> (3,801)
Anti-infection

>  <Form> (3,801)
free base

>  <CAS> (3,801)
80370-57-6 

>  <URL> (3,801)
http://selleckchem.com/products/ceftiofur.html

$$$$
S5358 Regadenoson.cdx
csChFnd80/03291913072D

 28 31  0  0  0  0  0  0  0  0999 V2000
    9.0566    4.9287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160    5.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4714    3.5916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4912    4.6762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661    5.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160    6.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661    6.8078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0753    7.1886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537    4.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6529    2.4746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8887    6.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8026    3.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8284    5.2503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258    3.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4628    1.3196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8026    1.7030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9715    1.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798    4.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866    0.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5147    8.8921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2530    2.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9952    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9193    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2089    1.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  6  0  0  0
 11  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  2  2  0  0  0  0
 10  3  1  0  0  0  0
 12  3  1  0  0  0  0
  5  4  2  0  0  0  0
  7  5  1  0  0  0  0
  9  5  1  0  0  0  0
 14  6  1  0  0  0  0
  8  6  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  2  0  0  0  0
 15  9  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 10 23  1  1  0  0  0
 18 12  1  0  0  0  0
 13 16  2  0  0  0  0
 19 13  1  0  0  0  0
 20 13  1  0  0  0  0
 22 14  1  0  0  0  0
 20 15  2  0  0  0  0
 17 25  1  1  0  0  0
 18 17  1  0  0  0  0
 18 26  1  6  0  0  0
 21 19  2  0  0  0  0
 24 19  1  0  0  0  0
 28 24  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,802)
3802

>  <Formula> (3,802)
C15H18N8O5

>  <MolWeight> (3,802)
390.35402

>  <Cat> (3,802)
S5358

>  <Name> (3,802)
Regadenoson

>  <Synonyms> (3,802)
CVT-3146, Lexiscan

>  <Target> (3,802)
Adenosine Receptor

>  <Form> (3,802)
free base

>  <CAS> (3,802)
313348-27-5  

>  <URL> (3,802)
http://selleckchem.com/products/regadenoson.html

$$$$
S5360 Diflorasone.cdx
csChFnd80/03291913072D

 31 34  0  0  0  0  0  0  0  0999 V2000
    6.1213    3.5071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8527    4.2274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2178    4.1821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1213    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    3.5388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8527    5.6231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8527    2.8319    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2178    5.5912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5181    3.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162    1.3775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6929    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559    4.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    4.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    6.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    6.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5815    6.0127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2178    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4108    4.8210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9615    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740    1.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370    3.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9577    7.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8819    6.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    4.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    2.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3168    7.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0470    8.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6930    9.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    4.8844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2178    2.7866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 30  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 31  1  6  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  6 15  1  1  0  0  0
  8 16  1  0  0  0  0
  8 17  1  1  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  6  0  0  0
 10 11  1  0  0  0  0
 11 20  2  0  0  0  0
 12 21  2  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  6  0  0  0
 16 18  1  0  0  0  0
 18 24  1  1  0  0  0
 20 25  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,803)
3803

>  <Formula> (3,803)
C22H28F2O5

>  <MolWeight> (3,803)
410.4515264

>  <Cat> (3,803)
S5360

>  <Name> (3,803)
Diflorasone

>  <Synonyms> (3,803)
N/A

>  <Target> (3,803)
Glucocorticoid receptor

>  <Form> (3,803)
free base

>  <CAS> (3,803)
2557-49-5

>  <URL> (3,803)
http://selleckchem.com/products/.html

$$$$
S5361 Bendazac.cdx
csChFnd80/03291913072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.3966    3.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966    5.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271    3.2271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    2.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271    5.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    5.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5336    4.3721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    1.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624    6.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365    1.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324    7.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4743    2.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9986    0.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9678    8.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8333    2.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3574    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3515    8.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0332    9.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2582    1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  7  2  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,804)
3804

>  <Formula> (3,804)
C16H14N2O3

>  <MolWeight> (3,804)
282.29396

>  <Cat> (3,804)
S5361

>  <Name> (3,804)
Bendazac

>  <Synonyms> (3,804)
bendazolic acid, AF-983

>  <Target> (3,804)
Immunology & Inflammation related

>  <Form> (3,804)
free base

>  <CAS> (3,804)
20187-55-7

>  <URL> (3,804)
http://selleckchem.com/products/bendazac.html

$$$$
S5369 Ethoxyquin.cdx
csChFnd80/03291913072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9659    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8658    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,805)
3805

>  <Formula> (3,805)
C14H19NO

>  <MolWeight> (3,805)
217.30676

>  <Cat> (3,805)
S5369

>  <Name> (3,805)
Ethoxyquin

>  <Form> (3,805)
free base

>  <CAS> (3,805)
91-53-2

$$$$
S5373 Pseudolaric Acid B.cdx
csChFnd80/03291913072D

 32 34  0  0  0  0  0  0  0  0999 V2000
    7.1943    7.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1943    8.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3730    6.4101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2523    6.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1943    5.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730    9.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8680    9.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,806)
3806

>  <Formula> (3,806)
C23H28O8

>  <MolWeight> (3,806)
432.46362

>  <Cat> (3,806)
S5373

>  <Name> (3,806)
Pseudolaric Acid B

>  <Synonyms> (3,806)
N/A

>  <Target> (3,806)
p38

>  <Form> (3,806)
S5369

>  <CAS> (3,806)
82508-31-4 

>  <URL> (3,806)
http://selleckchem.com/products/.html

$$$$
S5389 Betrixaban maleate.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,807)
3807

>  <Formula> (3,807)
C27H26ClN5O7

>  <MolWeight> (3,807)
567.97764

>  <Cat> (3,807)
S5389

>  <Name> (3,807)
Betrixaban maleate

>  <Synonyms> (3,807)
N/A

>  <Target> (3,807)
factor Xa?(fXa)

>  <Form> (3,807)
maleate

>  <CAS> (3,807)
936539-80-9

>  <URL> (3,807)
http://selleckchem.com/products/.html

$$$$
S5393 Cyclofenil.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,808)
3808

>  <Formula> (3,808)
C23H24O4

>  <MolWeight> (3,808)
364.43426

>  <Cat> (3,808)
S5393

>  <Name> (3,808)
Cyclofenil

>  <Synonyms> (3,808)
F-6066; H-3452

>  <Target> (3,808)
estrogen receptor

>  <Form> (3,808)
free base

>  <CAS> (3,808)
2624-43-3

>  <URL> (3,808)
http://selleckchem.com/products/.html

$$$$
S5405 Propylparaben.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,809)
3809

>  <Formula> (3,809)
C10H12O3

>  <MolWeight> (3,809)
180.20048

>  <Cat> (3,809)
S5405

>  <Name> (3,809)
Propylparaben

>  <Synonyms> (3,809)
4-Hydroxybenzoes?urepropylester

>  <Target> (3,809)
others

>  <CAS> (3,809)
94-13-3

>  <URL> (3,809)
http://selleckchem.com/products/.html

$$$$
S5411 Sultamicillin.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,814)
3814

>  <Formula> (3,814)
C25H19N3O4

>  <MolWeight> (3,814)
425.43606

>  <Cat> (3,814)
S8694

>  <Name> (3,814)
CID16020046 (CID 16020046)

>  <Synonyms> (3,814)
N/A

>  <Target> (3,814)
GPR55

>  <Form> (3,814)
free base

>  <CAS> (3,814)
834903-43-4

>  <URL> (3,814)
http://selleckchem.com/products/.html

$$$$
S5414 Diflucortolone valerate.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,815)
3815

>  <Formula> (3,815)
C27H36F2O5

>  <MolWeight> (3,815)
478.5685464

>  <Cat> (3,815)
S5414

>  <Name> (3,815)
Diflucortolone valerate

>  <Target> (3,815)
Others

>  <Form> (3,815)
free base

>  <CAS> (3,815)
59198-70-8

>  <URL> (3,815)
http://selleckchem.com/products/diflucortolone-valerate.html

$$$$

csChFnd80/03291913072D

  1  0  0  0  0  0  0  0  0  0999 V2000
    0.2500   -9.3000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (3,816)
3816

>  <Formula> (3,816)
R

>  <Cat> (3,816)
S5415

>  <Name> (3,816)
Enoxaparin sodium

>  <Form> (3,816)
free base

>  <CAS> (3,816)
679809-58-6

$$$$
S5466 Saikosaponin A.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,817)
3817

>  <Formula> (3,817)
C42H68O13

>  <MolWeight> (3,817)
780.98152

>  <Cat> (3,817)
S5466

>  <Name> (3,817)
Saikosaponin A

>  <Synonyms> (3,817)
N/A

>  <Target> (3,817)
NF-¦ÊB

>  <Form> (3,817)
free base

>  <CAS> (3,817)
20736-09-8

>  <URL> (3,817)
http://selleckchem.com/products/.html

$$$$
S5394 Tizoxanide.cdx
csChFnd80/03291913072D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,818)
3818

>  <Formula> (3,818)
C10H7N3O4S

>  <MolWeight> (3,818)
265.24528

>  <Cat> (3,818)
S5394

>  <Name> (3,818)
 Tizoxanide

>  <Target> (3,818)
HCV Protease

>  <Form> (3,818)
free base

>  <CAS> (3,818)
173903-47-4

>  <URL> (3,818)
http://selleckchem.com/products/tizoxanide.html

$$$$
S5647 Emedastine Difumarate.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,819)
3819

>  <Formula> (3,819)
C25H34N4O9

>  <MolWeight> (3,819)
534.55886

>  <Cat> (3,819)
S5647

>  <Name> (3,819)
Emedastine Difumarate

>  <Synonyms> (3,819)
Rapimine, Emedastine fumarate

>  <Target> (3,819)
Histamine Receptor

>  <CAS> (3,819)
87233-62-3

>  <URL> (3,819)
http://selleckchem.com/products/emedastine-difumarate.html

$$$$
S5648 Iguratimod.cdx
csChFnd80/03291913072D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,820)
3820

>  <Formula> (3,820)
C17H14N2O6S

>  <MolWeight> (3,820)
374.36786

>  <Cat> (3,820)
S5648

>  <Name> (3,820)
 Iguratimod

>  <Synonyms> (3,820)
T-614

>  <Target> (3,820)
Immunology & Inflammation related

>  <Form> (3,820)
free base

>  <CAS> (3,820)
123663-49-0

>  <URL> (3,820)
http://selleckchem.com/products/iguratimod.html

$$$$
S5651 Dexrazoxane.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,821)
3821

>  <Formula> (3,821)
C11H16N4O4

>  <MolWeight> (3,821)
268.26914

>  <Cat> (3,821)
S5651

>  <Name> (3,821)
Dexrazoxane

>  <Synonyms> (3,821)
ICRF-187

>  <Target> (3,821)
Others

>  <Form> (3,821)
free base

>  <CAS> (3,821)
24584-09-6

>  <URL> (3,821)
http://selleckchem.com/products/dexrazoxane.html

$$$$
S5712 Zofenopril calcium.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,822)
3822

>  <Formula> (3,822)
C44H44CaN2O8S4

>  <MolWeight> (3,822)
897.16676

>  <Cat> (3,822)
S5712

>  <Name> (3,822)
Zofenopril calcium

>  <Form> (3,822)
calcium salt

>  <CAS> (3,822)
81938-43-4 

$$$$
CCT245737.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,823)
3823

>  <Formula> (3,823)
C16H16F3N7O

>  <MolWeight> (3,823)
379.3397496

>  <Cat> (3,823)
S8253

>  <Name> (3,823)
CCT245737 

>  <Synonyms> (3,823)
N/A

>  <Target> (3,823)
Chk

>  <Form> (3,823)
free base

>  <CAS> (3,823)
1489389-18-5

>  <URL> (3,823)
http://www.selleckchem.com/products/cct245737.html

$$$$
S4653 L-Ornithine hydrochloride.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,824)
3824

>  <Formula> (3,824)
C5H13ClN2O2

>  <MolWeight> (3,824)
168.62192

>  <Cat> (3,824)
S4653

>  <Name> (3,824)
L-Ornithine hydrochloride

>  <Form> (3,824)
hydrochloride 

>  <CAS> (3,824)
3184-13-2

$$$$
S5494 Salbutamol.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,825)
3825

>  <Formula> (3,825)
C13H21NO3

>  <MolWeight> (3,825)
239.31074

>  <Cat> (3,825)
S5494

>  <Name> (3,825)
Salbutamol

>  <Synonyms> (3,825)
Albuterol; AH-3365

>  <Target> (3,825)
¦Â-adrenergic receptor

>  <Form> (3,825)
free base

>  <CAS> (3,825)
18559-94-9

>  <URL> (3,825)
http://selleckchem.com/products/.html

$$$$
S5537 Tizanidine.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,826)
3826

>  <Formula> (3,826)
C9H8ClN5S

>  <MolWeight> (3,826)
253.71132

>  <Cat> (3,826)
S5537

>  <Name> (3,826)
Tizanidine

>  <CAS> (3,826)
51322-75-9

$$$$
S5540 Landiolol hydrochloride.cdx
csChFnd80/03291913072D

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    2.0588    4.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    3.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2963    2.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253    2.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1270    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
 13 14  1  0  0  0  0
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 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
 16 17  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 20 24  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
 15 16  1  0  0  0  0
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  3  6  1  0  0  0  0
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 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
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 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (3,827)
3827

>  <Formula> (3,827)
C25H40ClN3O8

>  <MolWeight> (3,827)
546.0534

>  <Cat> (3,827)
S5540

>  <Name> (3,827)
Landiolol hydrochloride

>  <Synonyms> (3,827)
N/A

>  <Target> (3,827)
others

>  <Form> (3,827)
hydrochloride 

>  <CAS> (3,827)
144481-98-1

>  <URL> (3,827)
http://selleckchem.com/products/.html

$$$$
S5542 7-Nitroindazole.cdx
csChFnd80/03291913072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5792    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,828)
3828

>  <Formula> (3,828)
C7H5N3O2

>  <MolWeight> (3,828)
163.1335

>  <Cat> (3,828)
S5542

>  <Name> (3,828)
7-Nitroindazole

>  <Synonyms> (3,828)
N/A

>  <Target> (3,828)
neuronal?nitric oxide synthase

>  <Form> (3,828)
free base

>  <CAS> (3,828)
2942-42-9

>  <URL> (3,828)
http://selleckchem.com/products/.html

$$$$
S5559 Tetrahydropalmatine.cdx
csChFnd80/03291913072D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.2654    2.7956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2642    4.1956    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4760    4.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393    4.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512    4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6891    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4748    6.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6860    6.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9009    4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8994    6.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4785    2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6903    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    4.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145    4.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6860    8.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1076    6.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    2.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3154    6.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    9.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  2  0  0  0  0
  9  4  1  0  0  0  0
 10  4  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 13 11  2  0  0  0  0
 14  1  1  0  0  0  0
 15  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17  6  2  0  0  0  0
 18 17  1  0  0  0  0
 19  8  1  0  0  0  0
 20 11  1  0  0  0  0
 21 13  1  0  0  0  0
 22 15  1  0  0  0  0
 23 19  1  0  0  0  0
 24 21  1  0  0  0  0
 25 20  1  0  0  0  0
 26 22  1  0  0  0  0
 16  9  1  0  0  0  0
  6  2  1  0  0  0  0
 13 12  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (3,829)
3829

>  <Formula> (3,829)
C21H25NO4

>  <MolWeight> (3,829)
355.4275

>  <Cat> (3,829)
S5559

>  <Name> (3,829)
Tetrahydropalmatine

>  <Form> (3,829)
free base

>  <CAS> (3,829)
2934-97-6

$$$$
S5560 Midecamycin.cdx
csChFnd80/03291913072D

 57 59  0  0  0  0  0  0  0  0999 V2000
    6.0681    9.8144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0681    8.4104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8559   10.5129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2803   10.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    7.7117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2803    7.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559   11.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611   11.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    9.8144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8559    6.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    6.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2803    6.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367   12.6156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9240    9.8144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6367    4.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8284    4.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2122   12.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9240    8.4104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1360   10.5129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7048    6.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.6024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2122    9.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360    7.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1360    6.3147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    7.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9240    5.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3484    5.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9240    4.2052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3484    4.2052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1360    3.5067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5200    4.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2185    2.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5606    3.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9240    1.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7048    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9240    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    1.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  9  4  1  1  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  6  0  0  0
 14 21  2  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  6  0  0  0
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 17 25  1  0  0  0  0
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 18 27  1  0  0  0  0
 18 28  2  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  6  0  0  0
 22 31  1  0  0  0  0
 22 32  1  1  0  0  0
 24 33  1  1  0  0  0
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 25 34  1  0  0  0  0
 27 35  1  0  0  0  0
 29 36  2  0  0  0  0
 31 37  1  6  0  0  0
 32 38  1  0  0  0  0
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 34 40  1  0  0  0  0
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 36 42  1  0  0  0  0
 43 37  1  6  0  0  0
 40 44  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  1  0  0  0  0
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 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
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 47 50  1  0  0  0  0
 47 51  1  6  0  0  0
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 48 49  1  0  0  0  0
 49 53  1  6  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 55 57  1  0  0  0  0
M  END
>  <Mol_ID> (3,830)
3830

>  <Formula> (3,830)
C41H67NO15

>  <MolWeight> (3,830)
813.96838

>  <Cat> (3,830)
S5560

>  <Name> (3,830)
Midecamycin

>  <Form> (3,830)
free base

>  <CAS> (3,830)
35457-80-8

$$$$
S5620 NSI-189.cdx
csChFnd80/03291913072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,831)
3831

>  <Formula> (3,831)
C22H30N4O

>  <MolWeight> (3,831)
366.4998

>  <Cat> (3,831)
S5620

>  <Name> (3,831)
NSI-189

>  <Form> (3,831)
free base

>  <CAS> (3,831)
1270138-40-3

$$$$
S5621 Cilastatin.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,832)
3832

>  <Formula> (3,832)
C16H26N2O5S

>  <MolWeight> (3,832)
358.45304

>  <Cat> (3,832)
S5621

>  <Name> (3,832)
Cilastatin

>  <Form> (3,832)
free base

>  <CAS> (3,832)
82009-34-5

$$$$
S5622 Prohydrojasmon.cdx
csChFnd80/03291913072D

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    1.1413    3.3186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,833)
3833

>  <Formula> (3,833)
C15H26O3

>  <MolWeight> (3,833)
254.36514

>  <Cat> (3,833)
S5622

>  <Name> (3,833)
 Prohydrojasmon

>  <Form> (3,833)
free base

>  <CAS> (3,833)
158474-72-7

$$$$
S5626 Benzalkonium chloride.cdx
csChFnd80/03291913072D

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    3.6343    3.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4841    1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9089    1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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A   18
2-7
M  END
>  <Mol_ID> (3,834)
3834

>  <Formula> (3,834)
C15H26ClNR

>  <MolWeight> (3,834)
255.82664

>  <Cat> (3,834)
S5626

>  <Name> (3,834)
Benzalkonium chloride

>  <Synonyms> (3,834)
N/A

>  <Target> (3,834)
Immunology & Inflammation related

>  <Form> (3,834)
free base

>  <CAS> (3,834)
63449-41-2

>  <URL> (3,834)
http://selleckchem.com/products/.html

$$$$
S5639 3,4-Dihydroxyphenylacetic acid.cdx
csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 11  2  0  0  0  0
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M  END
>  <Mol_ID> (3,835)
3835

>  <Formula> (3,835)
C8H8O4

>  <MolWeight> (3,835)
168.14672

>  <Cat> (3,835)
S5639

>  <Name> (3,835)
3,4-Dihydroxyphenylacetic acid

>  <Synonyms> (3,835)
N/A

>  <Target> (3,835)
others

>  <Form> (3,835)
free base

>  <CAS> (3,835)
102-32-9

>  <URL> (3,835)
http://selleckchem.com/products/.html

$$$$
Lazertinib (YH25448,GNS-1480).cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,836)
3836

>  <Formula> (3,836)
C30H34N8O3

>  <MolWeight> (3,836)
554.64276

>  <Cat> (3,836)
S8724

>  <Name> (3,836)
Lazertinib (YH25448,GNS-1480)

>  <Form> (3,836)
free base

>  <CAS> (3,836)
1903008-80-9

$$$$
S5353 Cefpiramide sodium.cdx
csChFnd80/03291913072D

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S5353

>  <Name> (3,837)
Cefpiramide sodium

>  <CAS> (3,837)
74849-93-7 

$$$$
S4698 Vitamin K1.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,838)
3838

>  <Formula> (3,838)
C31H46O2

>  <MolWeight> (3,838)
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>  <Cat> (3,838)
S4698

>  <Name> (3,838)
Vitamin K1

>  <Synonyms> (3,838)
N/A

>  <Target> (3,838)
Osteocalcin

>  <CAS> (3,838)
84-80-0

>  <URL> (3,838)
http://selleckchem.com/products/.html

$$$$
S4855 Eluxadoline.cdx
csChFnd80/03291913072D

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>  <Formula> (3,839)
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>  <MolWeight> (3,839)
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>  <Cat> (3,839)
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>  <Name> (3,839)
Eluxadoline

>  <Synonyms> (3,839)
JNJ-27018966

>  <Target> (3,839)
opioid receptor

>  <CAS> (3,839)
864821-90-9

>  <URL> (3,839)
http://selleckchem.com/products/.html

$$$$
S4933 Lithium carbonate.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,840)
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>  <Formula> (3,840)
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>  <MolWeight> (3,840)
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>  <Cat> (3,840)
S4933

>  <Name> (3,840)
Lithium carbonate

>  <Synonyms> (3,840)
Lithobid

>  <Target> (3,840)
Others

>  <CAS> (3,840)
554-13-2

>  <URL> (3,840)
http://selleckchem.com/products/.html

$$$$
S4986 Latamoxef sodium.cdx
csChFnd80/03291913072D

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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4618   10.4918    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4677    2.7943    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.4873    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  1  1  0  0  0  0
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  1  5  1  6  0  0  0
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 10  5  1  0  0  0  0
 11  9  1  0  0  0  0
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 14  4  1  0  0  0  0
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 16  7  1  0  0  0  0
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 20  3  2  0  0  0  0
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 22 15  1  0  0  0  0
  1 23  1  1  0  0  0
 24 10  2  0  0  0  0
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 31  8  1  0  0  0  0
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 36 23  1  0  0  0  0
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 13  7  2  0  0  0  0
 34 32  2  0  0  0  0
 12 11  2  0  0  0  0
  4 39  1  1  0  0  0
M  END
>  <Mol_ID> (3,841)
3841

>  <Formula> (3,841)
C20H18N6Na2O9S

>  <MolWeight> (3,841)
564.43626

>  <Cat> (3,841)
S4986

>  <Name> (3,841)
Latamoxef sodium

>  <Synonyms> (3,841)
Moxalactam sodium salt

>  <Target> (3,841)
Antibacterial

>  <CAS> (3,841)
64953-12-4

>  <URL> (3,841)
http://selleckchem.com/products/.html

$$$$
S5065 Ganciclovir sodium.cdx
csChFnd80/03291913072D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.5900    5.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    5.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,842)
3842

>  <Formula> (3,842)
C9H12N5NaO4

>  <MolWeight> (3,842)
277.21245

>  <Cat> (3,842)
S5065

>  <Name> (3,842)
Ganciclovir sodium

>  <Synonyms> (3,842)
N/A

>  <Target> (3,842)
others

>  <CAS> (3,842)
107910-75-8

>  <URL> (3,842)
http://selleckchem.com/products/.html

$$$$
S5255 Nicardipine.cdx
csChFnd80/03291913072D

 35 37  0  0  0  0  0  0  0  0999 V2000
    4.8701    5.6043    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8701    4.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    6.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    6.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0735    7.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5592    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9691    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 33  2  0  0  0  0
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 33 35  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
>  <Mol_ID> (3,843)
3843

>  <Formula> (3,843)
C26H29N3O6

>  <MolWeight> (3,843)
479.52496

>  <Cat> (3,843)
S5255

>  <Name> (3,843)
Nicardipine

>  <Synonyms> (3,843)
YC-93

>  <Target> (3,843)
Others

>  <CAS> (3,843)
55985-32-5

>  <URL> (3,843)
http://selleckchem.com/products/.html

$$$$
S5550 Ethyl gallate.cdx
csChFnd80/03291913072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6481    3.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
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 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,844)
3844

>  <Formula> (3,844)
C9H10O5

>  <MolWeight> (3,844)
198.1727

>  <Cat> (3,844)
S5550

>  <Name> (3,844)
Ethyl gallate

>  <Synonyms> (3,844)
N/A

>  <Target> (3,844)
NF-¦ÊB

>  <CAS> (3,844)
831-61-8

>  <URL> (3,844)
http://selleckchem.com/products/.html

$$$$

csChFnd80/03291913072D

 73 74  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,845)
3845

>  <Formula> (3,845)
C45H70N12O14S2

>  <MolWeight> (3,845)
1067.2393

>  <Cat> (3,845)
P1029

>  <Name> (3,845)
Oxytocin (Syntocinon)

>  <Form> (3,845)
Free Base

>  <CAS> (3,845)
50-56-6

>  <URL> (3,845)
http://www.selleckchem.com/peptide/Oxytocin-Acetate(Syntocinon).html

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,846)
3846

>  <Formula> (3,846)
C42H50N8O5

>  <MolWeight> (3,846)
746.897

>  <Cat> (3,846)
P1049

>  <Name> (3,846)
GHRP-2

>  <Form> (3,846)
Free Base

>  <CAS> (3,846)
158861-67-7

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,847)
3847

>  <Formula> (3,847)
C98H138N24O33

>  <MolWeight> (3,847)
2180.28532

>  <Cat> (3,847)
P1004

>  <Name> (3,847)
Bivalirudin Trifluoroacetate

>  <Form> (3,847)
Trifluoroacetat

>  <CAS> (3,847)
128270-60-0

>  <URL> (3,847)
http://www.selleckchem.com/peptide/bivalirudin-trifluoroacetate.html

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,848)
3848

>  <Formula> (3,848)
C35H49N11O9S2

>  <MolWeight> (3,848)
831.96186

>  <Cat> (3,848)
P1011

>  <Name> (3,848)
Eptifibatide Acetate

>  <Form> (3,848)
Acetate

>  <CAS> (3,848)
148031-34-9

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,849)
3849

>  <Formula> (3,849)
C46H65N13O12S2

>  <MolWeight> (3,849)
1056.2182

>  <Cat> (3,849)
P1015

>  <Name> (3,849)
Lypressin Acetate

>  <Form> (3,849)
Acetate

>  <CAS> (3,849)
50-57-7

>  <URL> (3,849)
http://www.selleckchem.com/peptide/lypressin-acetate.html

$$$$

csChFnd80/03291913072D

 68 70  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,850)
3850

>  <Formula> (3,850)
C43H67N11O12S2

>  <MolWeight> (3,850)
994.18858

>  <Cat> (3,850)
P1025

>  <Name> (3,850)
Atosiban Acetate

>  <Form> (3,850)
Acetate

>  <CAS> (3,850)
90779-69-4

>  <URL> (3,850)
http://www.selleckchem.com/peptide/atosiban-acetate.html

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,851)
3851

>  <Formula> (3,851)
C145H240N44O48S2

>  <MolWeight> (3,851)
3431.8531

>  <Cat> (3,851)
P1030

>  <Name> (3,851)
Salmon Calcitonin Acetate

>  <Form> (3,851)
Acetate

>  <CAS> (3,851)
47931-85-1

>  <URL> (3,851)
http://www.selleckchem.com/peptide/salmon-calcitonin-acetate.html

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,852)
3852

>  <Formula> (3,852)
C66H83N17O13

>  <MolWeight> (3,852)
1322.47132

>  <Cat> (3,852)
P1061

>  <Name> (3,852)
Nafarelin Acetate

>  <Form> (3,852)
Acetate

>  <CAS> (3,852)
76932-56-4

$$$$

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M  END
>  <Mol_ID> (3,853)
3853

>  <Formula> (3,853)
C171H267N51O53S2

>  <MolWeight> (3,853)
3949.38958

>  <Cat> (3,853)
P1063

>  <Name> (3,853)
Pramlintide Acetate

>  <Synonyms> (3,853)
N/A

>  <Form> (3,853)
Acetate

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,854)
3854

>  <Formula> (3,854)
C59H84N16O12

>  <MolWeight> (3,854)
1209.39826

>  <Cat> (3,854)
P1013

>  <Name> (3,854)
Leuprorelin Acetate

>  <Target> (3,854)
5-alpha Reductase

>  <CAS> (3,854)
53714-56-0

>  <URL> (3,854)
http://selleckchem.com/products/leuprorelin-acetate.html

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,855)
3855

>  <Formula> (3,855)
C56H78N16O12

>  <MolWeight> (3,855)
1167.31852

>  <Cat> (3,855)
P1023

>  <Name> (3,855)
Alarelin Acetate

>  <CAS> (3,855)
79561-22-1

>  <URL> (3,855)
http://selleckchem.com/products/alarelin-acetate.html

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,856)
3856

>  <Formula> (3,856)
C57H79N17O15

>  <MolWeight> (3,856)
1242.34206

>  <Cat> (3,856)
P1026

>  <Name> (3,856)
Gonadorelin Acetate

>  <Target> (3,856)
5-alpha Reductase

>  <CAS> (3,856)
71447-49-9

>  <URL> (3,856)
http://selleckchem.com/products/gonadorelin-acetate.html

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,857)
3857

>  <Formula> (3,857)
C52H74N16O15S2

>  <MolWeight> (3,857)
1227.37216

>  <Cat> (3,857)
P1034

>  <Name> (3,857)
Terlipressin Acetate

>  <Target> (3,857)
5-alpha Reductase

>  <CAS> (3,857)
14636-12-5

>  <URL> (3,857)
http://selleckchem.com/products/terlipressin-acetate.html

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,858)
3858

>  <Formula> (3,858)
C153H225N43O49S

>  <MolWeight> (3,858)
3482.7473

>  <Cat> (3,858)
P1056

>  <Name> (3,858)
Glucagon HCl

>  <Target> (3,858)
5-alpha Reductase

>  <CAS> (3,858)
16941-32-5

>  <URL> (3,858)
http://selleckchem.com/products/glucagon-hydrochloride.html

$$$$

csChFnd80/03291913072D

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>  <Cat> (3,859)
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>  <Name> (3,859)
Angiotensin II human Acetate

>  <Target> (3,859)
Gq

>  <CAS> (3,859)
68521-88-0

>  <URL> (3,859)
http://selleckchem.com/products/.html

$$$$
S5672 Hydroxyhexamide.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,860)
3860

>  <Formula> (3,860)
C15H22N2O4S

>  <MolWeight> (3,860)
326.41118

>  <Cat> (3,860)
S5672

>  <Name> (3,860)
Hydroxyhexamide

>  <Form> (3,860)
free base

>  <CAS> (3,860)
463130

$$$$

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M  END
>  <Mol_ID> (3,861)
3861

>  <Formula> (3,861)
C48H68N14O14S2

>  <MolWeight> (3,861)
1129.26892

>  <Cat> (3,861)
P1084

>  <Name> (3,861)
Desmopressin Acetate

>  <Synonyms> (3,861)
DDAVP

>  <Target> (3,861)
V2 receptors

>  <CAS> (3,861)
16679-58-6(free base)

$$$$
Azasetron hydrochloride.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,862)
3862

>  <Formula> (3,862)
C17H21Cl2N3O3

>  <MolWeight> (3,862)
386.27294

>  <Cat> (3,862)
S2106

>  <Name> (3,862)
Azasetron HCl

>  <Synonyms> (3,862)
N/A

>  <Target> (3,862)
5-HT Receptor

>  <Form> (3,862)
HCl

>  <CAS> (3,862)
123040-16-4

>  <URL> (3,862)
http://www.selleckchem.com/products/azasetron-hcl.html

$$$$
Apremilast (CC-10004).cdx
csChFnd80/03291913072D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,863)
3863

>  <Formula> (3,863)
C22H24N2O7S

>  <MolWeight> (3,863)
460.50016

>  <Cat> (3,863)
S8034

>  <Name> (3,863)
Apremilast (CC-10004)
Apremilast (CC-10004)

>  <Synonyms> (3,863)
N/A

>  <Target> (3,863)
PDE

>  <Form> (3,863)
Free Base

>  <CAS> (3,863)
608141-41-9

>  <URL> (3,863)
http://www.selleckchem.com/products/apremilast-cc-10004.html

$$$$
Difluoxacin hydrochloride .cdx
csChFnd80/03291913072D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,864)
3864

>  <Formula> (3,864)
C21H20ClF2N3O3

>  <MolWeight> (3,864)
435.8516064

>  <Cat> (3,864)
S5041

>  <Name> (3,864)
Difloxacin hydrochloride

>  <Synonyms> (3,864)
N/A

>  <Target> (3,864)
Anti-infection

>  <Form> (3,864)
hydrochloride 

>  <CAS> (3,864)
91296-86-5

>  <URL> (3,864)
http://selleckchem.com/products/difloxacin-hydrochloride.html

$$$$
Edoxaban.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,865)
3865

>  <Formula> (3,865)
C31H40ClN7O8S2

>  <MolWeight> (3,865)
738.2744

>  <Cat> (3,865)
S7280

>  <Name> (3,865)
Edoxaban

>  <Synonyms> (3,865)
DU-176b

>  <Target> (3,865)
Factor Xa

>  <Form> (3,865)
Tosylate hydrate

>  <CAS> (3,865)
1229194-11-9

>  <URL> (3,865)
http://www.selleckchem.com/products/edoxaban.html

$$$$
S9329 Orcinol.cdx
csChFnd80/03291913072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2135    0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,866)
3866

>  <Formula> (3,866)
C7H8O2

>  <MolWeight> (3,866)
124.13722

>  <Cat> (3,866)
S9329

>  <Name> (3,866)
Orcinol

>  <Target> (3,866)
Others

>  <CAS> (3,866)
504-15-4

$$$$
S9330 6-Hydroxy-4-methylcoumarin.cdx
csChFnd80/03291913072D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6377    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0709    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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M  END
>  <Mol_ID> (3,867)
3867

>  <Formula> (3,867)
C10H8O3

>  <MolWeight> (3,867)
176.16872

>  <Cat> (3,867)
S9330

>  <Name> (3,867)
6-Hydroxy-4-methylcoumarin

>  <Target> (3,867)
Others

>  <Form> (3,867)
free base

>  <CAS> (3,867)
 2373-31-1

$$$$
S9336 Ethyl Coumarin-3-carboxylate.cdx
csChFnd80/03291913072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,868)
3868

>  <Formula> (3,868)
C12H10O4

>  <MolWeight> (3,868)
218.2054

>  <Cat> (3,868)
S9336

>  <Name> (3,868)
Ethyl Coumarin-3-carboxylate

>  <Form> (3,868)
free base

>  <CAS> (3,868)
1846-76-0

$$$$
S9337 Ethyl vanillin acetate.cdx
csChFnd80/03291913072D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.8536    4.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    3.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4235    4.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0651    6.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4966    2.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
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  7 11  1  0  0  0  0
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 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,869)
3869

>  <Formula> (3,869)
C11H12O4

>  <MolWeight> (3,869)
208.21058

>  <Cat> (3,869)
S9337

>  <Name> (3,869)
Ethyl vanillin acetate

>  <Form> (3,869)
free base

>  <CAS> (3,869)
72207-94-4

$$$$
S9340 Bz-RS-ISer(3-Ph)-Ome.cdx
csChFnd80/03291913072D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  5  1  0  0  0  0
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 13  7  1  0  0  0  0
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 22 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,870)
3870

>  <Formula> (3,870)
C17H17NO4

>  <MolWeight> (3,870)
299.32118

>  <Cat> (3,870)
S9340

>  <Name> (3,870)
Bz-RS-ISer(3-Ph)-Ome

>  <Form> (3,870)
free base

>  <CAS> (3,870)
32981-85-4

$$$$
S9343 Sequoyitol.cdx
csChFnd80/03291913072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,871)
3871

>  <Formula> (3,871)
C7H14O6

>  <MolWeight> (3,871)
194.18246

>  <Cat> (3,871)
S9343

>  <Name> (3,871)
Sequoyitol

>  <Form> (3,871)
free base

>  <CAS> (3,871)
523-92-2

$$$$
S9345 Disodium 5'-Inosinate.cdx
csChFnd80/03291913072D

 25 25  0  0  0  0  0  0  0  0999 V2000
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   13.0686    5.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1489    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166    4.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852    4.6988    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537    5.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525    3.3673    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0178    6.0302    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1404    6.0706    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3826    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,872)
3872

>  <Formula> (3,872)
C10H11N4Na2O8P

>  <MolWeight> (3,872)
392.169641

>  <Cat> (3,872)
S9345

>  <Name> (3,872)
Disodium 5'-Inosinate

>  <Form> (3,872)
free base

>  <CAS> (3,872)
4691-65-0

$$$$
S9347 Allitol.cdx
csChFnd80/03291913072D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8495    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0620    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2743    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  3  9  1  1  0  0  0
  5 10  1  1  0  0  0
  4 11  1  6  0  0  0
  6 12  1  6  0  0  0
M  END
>  <Mol_ID> (3,873)
3873

>  <Formula> (3,873)
C6H14O6

>  <MolWeight> (3,873)
182.17176

>  <Cat> (3,873)
S9347

>  <Name> (3,873)
Allitol

>  <Form> (3,873)
free base

>  <CAS> (3,873)
488-44-8

$$$$
S9348 D-(+)-Trehalose Anhydrous.cdx
csChFnd80/03291913072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.6370    4.1746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8308    4.8742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    4.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    2.7869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0405    4.1746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2413    4.1467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4470    2.0674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8586    2.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0405    2.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    4.8742    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2651    2.7513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0199    4.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4628    0.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    2.0953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4638    4.1746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2581    6.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475    2.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4638    2.8068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2581    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6853    4.8742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6853    2.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0405    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  6  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  1  0  0  0
 15 19  1  0  0  0  0
 19 22  1  6  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,874)
3874

>  <Formula> (3,874)
C12H22O11

>  <MolWeight> (3,874)
342.29648

>  <Cat> (3,874)
S9348

>  <Name> (3,874)
D-(+)-Trehalose Anhydrous

>  <Form> (3,874)
free base

>  <CAS> (3,874)
99-20-7

$$$$
S9350 Ethyl 4-Methoxycinnamate.cdx
csChFnd80/03291913072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  7 12  1  0  0  0  0
 14 15  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,875)
3875

>  <Formula> (3,875)
C12H14O3

>  <MolWeight> (3,875)
206.23776

>  <Cat> (3,875)
S9350

>  <Name> (3,875)
Ethyl 4-Methoxycinnamate

>  <Form> (3,875)
free base

>  <CAS> (3,875)
24393-56-4

$$$$
S9354 Oxalic acid.cdx
csChFnd80/03291913072D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (3,876)
3876

>  <Formula> (3,876)
C2H2O4

>  <MolWeight> (3,876)
90.03488

>  <Cat> (3,876)
S9354

>  <Name> (3,876)
Oxalic acid

>  <Form> (3,876)
free base

>  <CAS> (3,876)
144-62-7

$$$$
S9360 4-Hydroxyquinazoline.cdx
csChFnd80/03291913072D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4335    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    2.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    4.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (3,877)
3877

>  <Formula> (3,877)
C8H6N2O

>  <MolWeight> (3,877)
146.14604

>  <Cat> (3,877)
S9360

>  <Name> (3,877)
4-Hydroxyquinazoline

>  <Form> (3,877)
free base

>  <CAS> (3,877)
491-36-1

$$$$
S9361 Coumarin-3-carboxylic acid.cdx
csChFnd80/03291913072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4354    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0519    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    2.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    4.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (3,878)
3878

>  <Formula> (3,878)
C10H6O4

>  <MolWeight> (3,878)
190.15224

>  <Cat> (3,878)
S9361

>  <Name> (3,878)
Coumarin-3-carboxylic acid

>  <Form> (3,878)
free base

>  <CAS> (3,878)
531-81-7

$$$$
S9362 1-Naphthaleneacetic acid.cdx
csChFnd80/03291913072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,879)
3879

>  <Formula> (3,879)
C12H10O2

>  <MolWeight> (3,879)
186.2066

>  <Cat> (3,879)
S9362

>  <Name> (3,879)
1-Naphthaleneacetic acid

>  <Form> (3,879)
free base

>  <CAS> (3,879)
86-87-3

$$$$
S9364 6-Hydroxycoumarin.cdx
csChFnd80/03291913072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6342    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    2.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (3,880)
3880

>  <Formula> (3,880)
C9H6O3

>  <MolWeight> (3,880)
162.14214

>  <Cat> (3,880)
S9364

>  <Name> (3,880)
6-Hydroxycoumarin

>  <Form> (3,880)
free base

>  <CAS> (3,880)
6093-68-1

$$$$
S9365 Disodium uridine-5'-monophosphate.cdx
csChFnd80/03291913072D

 23 22  0  0  0  0  0  0  0  0999 V2000
    7.7058    2.5118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0242    2.9829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6067    3.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3246    1.1608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1115    2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2897    4.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830    2.4830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9308    1.1420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1770    0.0502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4278    2.5527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8686    0.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5968    4.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    2.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1209    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6672    3.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8525    4.2810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9825    4.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259    4.7060    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926    5.1331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    3.3829    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9563    6.0494    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3844    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.0804    6.0619    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,881)
3881

>  <Formula> (3,881)
C9H11N2Na2O9P

>  <MolWeight> (3,881)
368.144941

>  <Cat> (3,881)
S9365

>  <Name> (3,881)
Disodium uridine-5'-monophosphate

>  <Form> (3,881)
free base

>  <CAS> (3,881)
3387-36-8

$$$$
S9366 5'-Adenylic acid.cdx
csChFnd80/03291913072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    8.8569    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5248    2.4646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0904    1.1338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9118    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905    1.1359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8660    0.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2597    2.4679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3936    3.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288    2.9024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636    2.9057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982    4.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    6.6614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018    6.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    5.4459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    4.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2488    2.3174    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885    3.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8960    1.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6017    2.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6092    0.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 12 18  2  0  0  0  0
  9 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,882)
3882

>  <Formula> (3,882)
C10H14N5O7P

>  <MolWeight> (3,882)
347.221221

>  <Cat> (3,882)
S9366

>  <Name> (3,882)
5'-Adenylic acid

>  <Form> (3,882)
free base

>  <CAS> (3,882)
61-19-8

$$$$
S9367 Adenosine disodium triphosphate.cdx
csChFnd80/03291913072D

 33 33  0  0  0  0  0  0  0  0999 V2000
   13.3160    5.3591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4577    4.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9894    4.9117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7338    6.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5811    5.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6195    3.1582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8477    5.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5716    3.5755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1337    6.7109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8663    4.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9048    2.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7243    4.8865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1717    3.5599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4071    2.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0282    3.4385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9898    5.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3881    5.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100    4.4112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9975    4.8984    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.5103    3.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6850    5.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846    6.2109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301    3.3515    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.3644    1.9712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957    4.7317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7498    3.1171    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2863    1.0781    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.1794    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3932    2.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082    0.1851    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.4390    3.2306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.3615    2.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 13 33  1  6  0  0  0
M  END
>  <Mol_ID> (3,883)
3883

>  <Formula> (3,883)
C10H14N5Na2O13P3

>  <MolWeight> (3,883)
551.144683

>  <Cat> (3,883)
S9367

>  <Name> (3,883)
Adenosine disodium triphosphate

>  <CAS> (3,883)
34369-07-8

$$$$
S9368 ADP.cdx
csChFnd80/03291913072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.0319    2.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1371    2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6899    2.4662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4842    4.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2860    2.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2414    0.6074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5773    3.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2367    1.1427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8779    4.1580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5466    2.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5365    0.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465    2.5178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8639    1.1573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6813    0.8196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6893    3.0362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    2.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9695    0.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495    4.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242    4.7938    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.9755    6.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729    3.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989    5.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535    7.1725    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1070    8.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    8.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (3,884)
3884

>  <Formula> (3,884)
C10H15N5O10P2

>  <MolWeight> (3,884)
427.201122

>  <Cat> (3,884)
S9368

>  <Name> (3,884)
ADP

>  <Form> (3,884)
free base

>  <CAS> (3,884)
58-64-0

$$$$
S9369 Xanthosine Dihydrate.cdx
csChFnd80/03291913072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.5383    3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6938    4.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    4.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798    1.9412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230    3.6770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2611    5.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8513    5.4710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288    3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0895    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1427    4.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4582    2.3468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9702    2.2177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2709    3.6571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8640    2.3468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6326    1.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6019    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6875    1.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6433    3.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 15 18  1  6  0  0  0
 15 16  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,885)
3885

>  <Formula> (3,885)
C10H12N4O6

>  <MolWeight> (3,885)
284.22548

>  <Cat> (3,885)
S9369

>  <Name> (3,885)
Xanthosine

>  <Form> (3,885)
free base

>  <CAS> (3,885)
146-80-5

$$$$
S9374 2',5'-Dihydroxyacetophenone.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
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  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,886)
3886

>  <Formula> (3,886)
C8H8O3

>  <MolWeight> (3,886)
152.14732

>  <Cat> (3,886)
S9374

>  <Name> (3,886)
2',5'-Dihydroxyacetophenone

>  <CAS> (3,886)
490-78-8

$$$$
S9378 4',5-Dihydroxyflavone.cdx
csChFnd80/03291913072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,887)
3887

>  <Formula> (3,887)
C15H10O4

>  <MolWeight> (3,887)
254.2375

>  <Cat> (3,887)
S9378

>  <Name> (3,887)
4',5-Dihydroxyflavone

>  <Form> (3,887)
free base

>  <CAS> (3,887)
6665-67-4

$$$$
S9385 Ligustilide.cdx
csChFnd80/03291913072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4307    3.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    1.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297    3.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    3.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297    1.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    1.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    2.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139    4.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878    5.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0379    6.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4118    6.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,888)
3888

>  <Formula> (3,888)
C12H14O2

>  <MolWeight> (3,888)
190.23836

>  <Cat> (3,888)
S9385

>  <Name> (3,888)
Ligustilide

>  <CAS> (3,888)
4431-01-0

$$$$
S9386 Polygalacic acid.cdx
csChFnd80/03291913072D

 38 42  0  0  0  0  0  0  0  0999 V2000
   10.2098    9.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2200    9.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7150    8.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4988    7.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059    6.4201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7291    5.7201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9453    6.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    7.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    3.6273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6697    2.2273    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8715    1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0806    2.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4394    1.5273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2232    2.2414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2303    3.6414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4535    4.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715    4.3344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0806    3.6273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8715    5.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2825    2.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141    4.3485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626    5.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    5.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0654    5.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3977    3.9738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0695    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3130    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
 23  5  1  0  0  0  0
  5  6  1  0  0  0  0
 26  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 34  1  1  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 18  9  1  0  0  0  0
  9 19  1  0  0  0  0
  9 32  1  1  0  0  0
 15 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 20  1  0  0  0  0
 15 13  1  6  0  0  0
 13 37  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  1  0  0  0
 17 18  1  0  0  0  0
 17 30  1  1  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 28  1  6  0  0  0
 20 33  1  1  0  0  0
 20 24  1  0  0  0  0
 23 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
  5 38  1  6  0  0  0
M  END
>  <Mol_ID> (3,889)
3889

>  <Formula> (3,889)
C30H48O6

>  <MolWeight> (3,889)
504.69852

>  <Cat> (3,889)
S9386

>  <Name> (3,889)
Polygalacic acid

>  <Form> (3,889)
free base

>  <CAS> (3,889)
 22338-71-2

$$$$
S9387 Maackiain.cdx
csChFnd80/03291913072D

 23 27  0  0  0  0  0  0  0  0999 V2000
    6.7524    2.5510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9419    1.4102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1281    2.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631    3.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6263    1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5014    0.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7113    1.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660    3.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242    3.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3514    1.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1231    0.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3740    3.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543    3.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    1.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9408    2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331    3.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215    1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3253    1.9680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266    3.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0421    0.1032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  1  0  0  0  0
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  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
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 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,890)
3890

>  <Formula> (3,890)
C16H12O5

>  <MolWeight> (3,890)
284.26348

>  <Cat> (3,890)
S9387

>  <Name> (3,890)
Maackiain

>  <CAS> (3,890)
19908-48-6

$$$$
S9388 (+)-Praeruptorin A.cdx
csChFnd80/03291913072D

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8498    2.6123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8498    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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free base

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73069-27-9

$$$$
S9389 Phorbol.cdx
csChFnd80/03291913072D

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>  <Cat> (3,892)
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Phorbol

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free base

>  <CAS> (3,892)
17673-25-5

$$$$
S9392 Praeruptorin B.cdx
csChFnd80/03291913072D

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S9392

>  <Name> (3,893)
Praeruptorin B

>  <CAS> (3,893)
81740-07-0

$$$$
S9393 (4S)-4-Hydroxy-L-isoleucine.cdx
csChFnd80/03291913072D

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(4S)-4-Hydroxy-L-isoleucine

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free base

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55399-93-4

$$$$
S9395 N-Benzoyl-(2R,3S)-3-phenylisoserine.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,895)
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>  <MolWeight> (3,895)
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>  <Cat> (3,895)
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>  <Name> (3,895)
N-Benzoyl-(2R,3S)-3-phenylisoserine

>  <Form> (3,895)
free base

>  <CAS> (3,895)
132201-33-3

$$$$
S9396 Geraniin.cdx
csChFnd80/03291913072D

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79592-91-9

$$$$
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M  END
>  <Mol_ID> (3,899)
3899

>  <Formula> (3,899)
C41H32O26

>  <MolWeight> (3,899)
940.67718

>  <Cat> (3,899)
S9399

>  <Name> (3,899)
1,2,3,4,6-O-Pentagalloylglucose

>  <Form> (3,899)
free base

>  <CAS> (3,899)
14937-32-7

$$$$
S9400 Rhynchophylline.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,900)
3900

>  <Formula> (3,900)
C22H28N2O4

>  <MolWeight> (3,900)
384.46872

>  <Cat> (3,900)
S9400

>  <Name> (3,900)
Rhynchophylline

>  <Form> (3,900)
free base

>  <CAS> (3,900)
76-66-4

$$$$
S9401 3,6'-Disinapoyl sucrose.cdx
csChFnd80/03291913072D

 53 56  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,901)
3901

>  <Formula> (3,901)
C34H42O19

>  <MolWeight> (3,901)
754.68588

>  <Cat> (3,901)
S9401

>  <Name> (3,901)
 3,6'-Disinapoyl sucrose

>  <Form> (3,901)
free base

>  <CAS> (3,901)
139891-98-8

$$$$
S9402 (20R)-Protopanaxdiol.cdx
csChFnd80/03291913072D

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2138499

$$$$
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>  <Formula> (3,903)
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>  <MolWeight> (3,903)
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>  <Cat> (3,903)
S9403

>  <Name> (3,903)
Ecliptasaponin A

>  <Form> (3,903)
free base

>  <CAS> (3,903)
78285-90-2

$$$$
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csChFnd80/03291913072D

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3904

>  <Formula> (3,904)
C30H40O4

>  <MolWeight> (3,904)
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>  <Cat> (3,904)
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>  <Name> (3,904)
Pristimerin

>  <Form> (3,904)
free base

>  <CAS> (3,904)
1258-84-0

$$$$
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$$$$
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>  <Cat> (3,906)
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177931-17-8

$$$$
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>  <Cat> (3,907)
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>  <Name> (3,907)
Angoroside C

>  <Form> (3,907)
free base

>  <CAS> (3,907)
115909-22-3

$$$$
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>  <Cat> (3,908)
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>  <Name> (3,908)
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>  <Form> (3,908)
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>  <CAS> (3,908)
28282-25-9

$$$$
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M  END
>  <Mol_ID> (3,909)
3909

>  <Formula> (3,909)
C14H14O3

>  <MolWeight> (3,909)
230.25916

>  <Cat> (3,909)
S9409

>  <Name> (3,909)
Kavain

>  <Form> (3,909)
free base

>  <CAS> (3,909)
500-64-1

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,910)
3910

>  <Formula> (3,910)
C32H40O8

>  <MolWeight> (3,910)
552.6552

>  <Cat> (3,910)
S9410

>  <Name> (3,910)
Euphorbia factor L1

>  <CAS> (3,910)
76376-43-7

$$$$
S9411 Liensinine.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,911)
3911

>  <Formula> (3,911)
C37H42N2O6

>  <MolWeight> (3,911)
610.73918

>  <Cat> (3,911)
S9411

>  <Name> (3,911)
Liensinine

>  <Form> (3,911)
free base

>  <CAS> (3,911)
2586-96-1

$$$$
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csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,912)
3912

>  <Formula> (3,912)
C17H16O4

>  <MolWeight> (3,912)
284.30654

>  <Cat> (3,912)
S9412

>  <Name> (3,912)
Flavokawain B

>  <Form> (3,912)
free base

>  <CAS> (3,912)
1775-97-9

$$$$
S9413 Yangonin.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,917)
3917

>  <Formula> (3,917)
C32H40O19

>  <MolWeight> (3,917)
728.6486

>  <Cat> (3,917)
S9418

>  <Name> (3,917)
Parishin B

>  <Form> (3,917)
free base

>  <CAS> (3,917)
174972-79-3

$$$$
S9419 Paeruptorin B.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,918)
3918

>  <Formula> (3,918)
C24H26O7

>  <MolWeight> (3,918)
426.45904

>  <Cat> (3,918)
S9419

>  <Name> (3,918)
Paeruptorin B

>  <Form> (3,918)
free base

>  <CAS> (3,918)
73069-28-0

$$$$
S9420 Sinoacutine.cdx
csChFnd80/03291913072D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,919)
3919

>  <Formula> (3,919)
C19H21NO4

>  <MolWeight> (3,919)
327.37434

>  <Cat> (3,919)
S9420

>  <Name> (3,919)
Sinoacutine

>  <Form> (3,919)
free base

>  <CAS> (3,919)
4090-18-0

$$$$
S9421 Demethylnobiletin.cdx
csChFnd80/03291913072D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,920)
3920

>  <Formula> (3,920)
C20H20O8

>  <MolWeight> (3,920)
388.368

>  <Cat> (3,920)
S9421

>  <Name> (3,920)
Demethylnobiletin

>  <Form> (3,920)
free base

>  <CAS> (3,920)
2174-59-6

$$$$
S9422 Diosbulbin B.cdx
csChFnd80/03291913072D

 30 35  0  0  0  0  0  0  0  0999 V2000
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604-80-8

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474-07-7

$$$$
S9429 6¦Á-Hydroxygeniposide.cdx
csChFnd80/03291913072D

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6¦Á-Hydroxygeniposide

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free base

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52613-28-2

$$$$
S9430 Tomatidine.cdx
csChFnd80/03291913072D

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C27H46ClNO2

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Tomatidine

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free base

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6192-62-7

$$$$
S9431 Dehydrocorydalin.cdx
csChFnd80/03291913072D

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>  <Cat> (3,928)
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>  <Name> (3,928)
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>  <Form> (3,928)
free base

>  <CAS> (3,928)
30045-16-0

$$$$
S9432 Ginkgolic Acid.cdx
csChFnd80/03291913072D

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M  END
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>  <Name> (3,929)
Ginkgolic Acid

>  <Form> (3,929)
free base

>  <CAS> (3,929)
22910-60-7

$$$$
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>  <Formula> (3,930)
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>  <Cat> (3,930)
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>  <Name> (3,930)
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>  <Form> (3,930)
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>  <CAS> (3,930)
115810-12-3

$$$$
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>  <Cat> (3,931)
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>  <Name> (3,931)
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>  <Form> (3,931)
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>  <CAS> (3,931)
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$$$$
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M  END
>  <Mol_ID> (3,932)
3932

>  <Formula> (3,932)
C17H24O11

>  <MolWeight> (3,932)
404.36586

>  <Cat> (3,932)
S9435

>  <Name> (3,932)
Secoxyloganin

>  <Form> (3,932)
free base

>  <CAS> (3,932)
58822-47-2

$$$$
S9436 Pinoresinol dimethyl ether.cdx
csChFnd80/03291913072D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 10  9  2  0  0  0  0
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M  END
>  <Mol_ID> (3,933)
3933

>  <Formula> (3,933)
C22H26O6

>  <MolWeight> (3,933)
386.43824

>  <Cat> (3,933)
S9436

>  <Name> (3,933)
Pinoresinol dimethyl ether

>  <Form> (3,933)
free base

>  <CAS> (3,933)
29106-36-3

$$$$
S9437 Echinatin.cdx
csChFnd80/03291913072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,934)
3934

>  <Formula> (3,934)
C16H14O4

>  <MolWeight> (3,934)
270.27996

>  <Cat> (3,934)
S9437

>  <Name> (3,934)
Echinatin

>  <Form> (3,934)
free base

>  <CAS> (3,934)
34221-41-5

$$$$
S9438 Isosakuranetin.cdx
csChFnd80/03291913072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,935)
3935

>  <Formula> (3,935)
C16H14O5

>  <MolWeight> (3,935)
286.27936

>  <Cat> (3,935)
S9438

>  <Name> (3,935)
Isosakuranetin

>  <Form> (3,935)
free base

>  <CAS> (3,935)
480-43-3

$$$$
S9439 Kaurenoic acid.cdx
csChFnd80/03291913072D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,936)
3936

>  <Formula> (3,936)
C20H30O2

>  <MolWeight> (3,936)
302.451

>  <Cat> (3,936)
S9439

>  <Name> (3,936)
Kaurenoic acid

>  <CAS> (3,936)
6730-83-2

$$$$
S9440 Naringenin chalcone.cdx
csChFnd80/03291913072D

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73692-50-9

$$$$
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free base

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107912-97-0

$$$$
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486-60-2

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>  <Formula> (3,940)
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>  <MolWeight> (3,940)
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>  <Cat> (3,940)
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>  <Name> (3,940)
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>  <Form> (3,940)
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>  <CAS> (3,940)
58546-55-7

$$$$
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3941

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C50H83NO21

>  <MolWeight> (3,941)
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S9444

>  <Name> (3,941)
 Tomatine

>  <Form> (3,941)
free base

>  <CAS> (3,941)
17406-45-0

$$$$
S9446 Dihydrokavain.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,942)
3942

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C14H16O3

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232.27504

>  <Cat> (3,942)
S9446

>  <Name> (3,942)
Dihydrokavain

>  <Form> (3,942)
free base

>  <CAS> (3,942)
587-63-3

$$$$
S9447 1F-Fructofuranosylnystose.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,943)
3943

>  <Formula> (3,943)
C30H52O26

>  <MolWeight> (3,943)
828.71828

>  <Cat> (3,943)
S9447

>  <Name> (3,943)
1F-Fructofuranosylnystose

>  <Form> (3,943)
free base

>  <CAS> (3,943)
59432-60-9

$$$$
S9000 7,8-Dihydroxy-4-methylcoumarin.cdx
csChFnd80/03291913072D

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>  <Formula> (3,944)
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192.16812

>  <Cat> (3,944)
S9000

>  <Name> (3,944)
7,8-Dihydroxy-4-methylcoumarin

>  <Form> (3,944)
free base

>  <CAS> (3,944)
2107-77-9

$$$$
S9001 Malic acid.cdx
csChFnd80/03291913072D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8499    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    1.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,945)
3945

>  <Formula> (3,945)
C4H6O5

>  <MolWeight> (3,945)
134.08744

>  <Cat> (3,945)
S9001

>  <Name> (3,945)
Malic acid

>  <Form> (3,945)
free base

>  <CAS> (3,945)
6915-15-7

$$$$
S9002 L-Fucose.cdx
csChFnd80/03291913072D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6377    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8519    2.1017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4268    2.1017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6377    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8519    3.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    3.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2674    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,946)
3946

>  <Formula> (3,946)
C6H12O5

>  <MolWeight> (3,946)
164.15648

>  <Cat> (3,946)
S9002

>  <Name> (3,946)
L-Fucose

>  <Form> (3,946)
free base

>  <CAS> (3,946)
2438-80-4

$$$$
S9003 (R)-(-)-Mandelic acid.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.8008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4253    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    4.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.8016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    0.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,947)
3947

>  <Formula> (3,947)
C8H8O3

>  <MolWeight> (3,947)
152.14732

>  <Cat> (3,947)
S9003

>  <Name> (3,947)
(R)-(-)-Mandelic acid

>  <Form> (3,947)
free base

>  <CAS> (3,947)
611-71-2

$$$$
S9006 Perillartine.cdx
csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,948)
3948

>  <Formula> (3,948)
C10H15NO

>  <MolWeight> (3,948)
165.2322

>  <Cat> (3,948)
S9006

>  <Name> (3,948)
Perillartine

>  <Form> (3,948)
free base

>  <CAS> (3,948)
30950-27-7

$$$$
S9007 2'-Deoxyguanosine monohydrate.cdx
csChFnd80/03291913072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    7.7229    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8689    1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7361    2.2150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4046    1.7821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9723    0.4505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818    2.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4043    4.0473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7357    3.6148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714    5.3787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7941    6.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709    7.6439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    7.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    7.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    9.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    7.2104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    5.1106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    5.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 12 19  2  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,949)
3949

>  <Formula> (3,949)
C10H13N5O4

>  <MolWeight> (3,949)
267.24132

>  <Cat> (3,949)
S9007

>  <Name> (3,949)
2'-Deoxyguanosine

>  <Form> (3,949)
free base

>  <CAS> (3,949)
961-07-9

$$$$
S9011 Hederacoside D.cdx
csChFnd80/03291913072D

 78 86  0  0  0  0  0  0  0  0999 V2000
    6.0609    3.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    2.0998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2762    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4916    2.0998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4916    3.4921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2762    4.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6915    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8989    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8989    3.4921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6915    4.1921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1143    4.1921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1143    5.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8989    6.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6915    5.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3142    3.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5294    4.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5294    5.5766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3142    6.2764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8457    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5763    0.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916    4.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8989    4.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7447    4.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1143    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9762    0.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7447    6.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7447    7.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5294    8.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3142    7.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6915    2.7921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9445    5.5766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7447    3.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6381    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    3.4998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2075    2.0998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4229    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1599    4.8766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1983    3.4767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4291    2.8076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6212    3.4767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6212    4.8766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4291    5.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8289    5.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4366    1.4153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0062    2.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8289    2.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    4.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2517    5.5841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.4669    4.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6822    5.5841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.6822    6.9841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.4669    7.6839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.2517    6.9841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.8898    4.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4669    9.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.8898    7.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1050    8.3839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.3127    7.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   31.5279    9.7838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.3127   10.4838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.1050    9.7838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   30.3127   11.8836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7355    7.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7433   10.4838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3142    4.8766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8294    9.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2294    9.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3760    0.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Formula> (3,950)
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>  <MolWeight> (3,950)
1075.23674

>  <Cat> (3,950)
S9011

>  <Name> (3,950)
Hederacoside D

>  <CAS> (3,950)
760961-03-3

$$$$
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csChFnd80/03291913072D

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>  <Mol_ID> (3,951)
3951

>  <Formula> (3,951)
C29H39NO9

>  <MolWeight> (3,951)
545.62126

>  <Cat> (3,951)
S9015

>  <Name> (3,951)
Homoharringtonine

>  <CAS> (3,951)
26833-87-4

$$$$
S9016 Dipsacoside B.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,952)
3952

>  <Formula> (3,952)
C53H86O22

>  <MolWeight> (3,952)
1075.23674

>  <Cat> (3,952)
S9016

>  <Name> (3,952)
Dipsacoside B

>  <Form> (3,952)
free base

>  <CAS> (3,952)
33289-85-9

$$$$
S9020 Dihydrotanshinone I.cdx
csChFnd80/03291913072D

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   14.6442    7.0087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5932    4.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1681    4.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6189    2.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8022    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2172    4.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5969    0.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0105    4.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6435    2.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720    0.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0687    4.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0689    7.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.9008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6442    8.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    9.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9597    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  6  1  2  0  0  0  0
  2  3  2  0  0  0  0
 17  2  1  0  0  0  0
  2  5  1  0  0  0  0
 25  3  1  0  0  0  0
 13  4  1  0  0  0  0
 22  4  2  0  0  0  0
  5 16  2  0  0  0  0
 11  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  6  1  0  0  0  0
  7  9  1  0  0  0  0
  8  7  1  0  0  0  0
  7 24  1  1  0  0  0
 12  8  1  0  0  0  0
  8 26  1  6  0  0  0
  9 21  1  6  0  0  0
 10  9  1  0  0  0  0
 14 10  1  0  0  0  0
 11 18  1  0  0  0  0
 12 27  1  1  0  0  0
 14 12  1  0  0  0  0
 13 19  2  0  0  0  0
 14 29  1  6  0  0  0
 19 15  1  0  0  0  0
 18 17  1  0  0  0  0
 18 20  1  1  0  0  0
 23 19  1  0  0  0  0
 28 20  1  0  0  0  0
 31 20  1  0  0  0  0
 32 20  1  0  0  0  0
 21 23  1  0  0  0  0
 33 25  1  0  0  0  0
 30 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,957)
3957

>  <Formula> (3,957)
C22H28O11

>  <MolWeight> (3,957)
468.45112

>  <Cat> (3,957)
S9029

>  <Name> (3,957)
Prim-o-glucosylcimifugin

>  <Form> (3,957)
free base

>  <CAS> (3,957)
80681-45-4

$$$$
S9031 Gambogenic acid.cdx
csChFnd80/03291913072D

 46 50  0  0  0  0  0  0  0  0999 V2000
   12.1266    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1266    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3438    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    3.5018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3438    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    5.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    6.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    8.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4945    8.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3438    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7717    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9824    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7912    5.0576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9824    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1996    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9156    5.5392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9156    6.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2736    8.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2695    7.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6113    6.4961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0882    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8759    6.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8776    8.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6654    9.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9351    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0856    9.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0856   10.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2982    8.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 10 19  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  2  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 27  1  0  0  0  0
 23 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 44  1  0  0  0  0
 22 35  1  1  0  0  0
 26 35  1  6  0  0  0
 12 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  5 23  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
>  <Mol_ID> (3,958)
3958

>  <Formula> (3,958)
C38H46O8

>  <MolWeight> (3,958)
630.76704

>  <Cat> (3,958)
S9031

>  <Name> (3,958)
Gambogenic acid

>  <Form> (3,958)
free base

>  <CAS> (3,958)
173932-75-7

$$$$

csChFnd80/03291913072D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.1106    3.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    1.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195    2.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794    3.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5260    4.2120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5711    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    4.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940    5.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460    6.1616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7979    7.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1005    6.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371    5.3112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8689    3.8163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8588    4.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2111    4.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4965    6.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    4.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914    7.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7914    8.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914    7.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    5.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  1  0  0  0  0
  8 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  1  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 16 21  1  1  0  0  0
 16 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,959)
3959

>  <Formula> (3,959)
C22H36O3

>  <MolWeight> (3,959)
348.51944

>  <Cat> (3,959)
S9033

>  <Name> (3,959)
Incensole acetate

>  <Form> (3,959)
free base

>  <CAS> (3,959)
34701-53-6

$$$$
S9034 Isochlorogenic acid C.cdx
csChFnd80/03291913072D

 37 39  0  0  0  0  0  0  0  0999 V2000
    2.2783    4.1964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4910    3.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032    4.1973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7027    5.5973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4900    6.2969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2778    5.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995    4.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202    5.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9149    6.2978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9144    7.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265    8.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3392    7.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017    8.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5514    8.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7641    7.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9763    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9758    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7631   10.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5509    9.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1879   10.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1890    7.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159    3.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1281    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3408    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5529    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1276    5.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7656    3.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7661    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1910    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1905    3.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9778    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4037    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9794    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895    7.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    2.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 13 15  1  0  0  0  0
 10 11  1  0  0  0  0
  4 10  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 24 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 31 34  1  0  0  0  0
 30 35  1  0  0  0  0
 26 28  1  0  0  0  0
 23 24  1  0  0  0  0
  3 23  1  6  0  0  0
  5 36  1  1  0  0  0
  1 37  1  6  0  0  0
M  END
>  <Mol_ID> (3,960)
3960

>  <Formula> (3,960)
C25H24O12

>  <MolWeight> (3,960)
516.45086

>  <Cat> (3,960)
S9034

>  <Name> (3,960)
Isochlorogenic acid C

>  <Form> (3,960)
free base

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M  END
>  <Mol_ID> (3,969)
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>  <Formula> (3,969)
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>  <MolWeight> (3,969)
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>  <Cat> (3,969)
S9053

>  <Name> (3,969)
Irisflorentin

>  <Form> (3,969)
free base

>  <CAS> (3,969)
41743-73-1

$$$$
S9054 Pectolinarin.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,970)
3970

>  <Formula> (3,970)
C29H34O15

>  <MolWeight> (3,970)
622.57126

>  <Cat> (3,970)
S9054

>  <Name> (3,970)
Pectolinarin

>  <Form> (3,970)
free base

>  <CAS> (3,970)
28978-02-1

$$$$
S9055 Salvianolic acid A.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,971)
3971

>  <Formula> (3,971)
C26H22O10

>  <MolWeight> (3,971)
494.44688

>  <Cat> (3,971)
S9055

>  <Name> (3,971)
Salvianolic acid A

>  <Form> (3,971)
free base

>  <CAS> (3,971)
96574-01-5

$$$$
S9056 Tuberostemonine.cdx
csChFnd80/03291913072D

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$$$$
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csChFnd80/03291913072D

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Sinigrin

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free base

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3952-98-5

$$$$
S9058 Gallocatechin gallate.cdx
csChFnd80/03291913072D

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>  <MolWeight> (3,974)
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Gallocatechin gallate

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free base

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4233-96-9

$$$$
S9059 4'-O-Glucosylvitexin.cdx
csChFnd80/03291913072D

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>  <Formula> (3,975)
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>  <MolWeight> (3,975)
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>  <Cat> (3,975)
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>  <Name> (3,975)
4'-O-Glucosylvitexin

>  <Form> (3,975)
free base

>  <CAS> (3,975)
38950-94-6

$$$$
S9060 Nystose.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,976)
3976

>  <Formula> (3,976)
C24H42O21

>  <MolWeight> (3,976)
666.57768

>  <Cat> (3,976)
S9060

>  <Name> (3,976)
Nystose

>  <Form> (3,976)
free base

>  <CAS> (3,976)
13133-07-8

$$$$
S9061 Hydroxy safflor yellow A.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,977)
3977

>  <Formula> (3,977)
C27H32O16

>  <MolWeight> (3,977)
612.53338

>  <Cat> (3,977)
S9061

>  <Name> (3,977)
Hydroxy safflor yellow A

>  <Form> (3,977)
free base

>  <CAS> (3,977)
78281-02-4

$$$$
S9062 4-Hydroxyisoleucine.cdx
csChFnd80/03291913072D

 10  9  0  0  0  0  0  0  0  0999 V2000
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  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,978)
3978

>  <Formula> (3,978)
C6H13NO3

>  <MolWeight> (3,978)
147.17232

>  <Cat> (3,978)
S9062

>  <Name> (3,978)
4-Hydroxyisoleucine

>  <Form> (3,978)
free base

>  <CAS> (3,978)
781658-23-9

$$$$
S9063 Harringtonine.cdx
csChFnd80/03291913072D

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 27 30  1  0  0  0  0
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  2 39  1  1  0  0  0
M  END
>  <Mol_ID> (3,979)
3979

>  <Formula> (3,979)
C28H37NO9

>  <MolWeight> (3,979)
531.59468

>  <Cat> (3,979)
S9063

>  <Name> (3,979)
Harringtonine

>  <Form> (3,979)
free base

>  <CAS> (3,979)
26833-85-2

$$$$
S9064 Trilobatin.cdx
csChFnd80/03291913072D

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$$$$
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>  <Cat> (3,987)
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>  <Name> (3,987)
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>  <Form> (3,987)
free base

>  <CAS> (3,987)
14215-86-2

$$$$
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M  END
>  <Mol_ID> (3,988)
3988

>  <Formula> (3,988)
C14H19NO8

>  <MolWeight> (3,988)
329.30256

>  <Cat> (3,988)
S9073

>  <Name> (3,988)
Lithospermoside

>  <Form> (3,988)
free base

>  <CAS> (3,988)
63492-69-3

$$$$
S9074 Buddlejasaponin IVb.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (3,989)
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>  <Formula> (3,989)
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>  <MolWeight> (3,989)
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>  <Cat> (3,989)
S9074

>  <Name> (3,989)
Buddlejasaponin IVb

>  <Form> (3,989)
free base

>  <CAS> (3,989)
152580-79-5

$$$$
S9075 Mulberroside A.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,994)
3994

>  <Formula> (3,994)
C53H90O22

>  <MolWeight> (3,994)
1079.2685

>  <Cat> (3,994)
S9079

>  <Name> (3,994)
Ginsenoside Rb2

>  <Form> (3,994)
free base

>  <CAS> (3,994)
11021-13-9

$$$$
S9080 Anhydroicaritin.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (3,995)
3995

>  <Formula> (3,995)
C21H20O6

>  <MolWeight> (3,995)
368.3799

>  <Cat> (3,995)
S9080

>  <Name> (3,995)
Anhydroicaritin

>  <Form> (3,995)
free base

>  <CAS> (3,995)
118525-40-9

$$$$
S9081 Anemoside B4.cdx
csChFnd80/03291913072D

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18797-79-0

$$$$
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csChFnd80/03291913072D

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free base

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19408-84-5

$$$$
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csChFnd80/03291913072D

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>  <Form> (4,002)
free base

>  <CAS> (4,002)
20183-47-5

$$$$
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csChFnd80/03291913072D

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$$$$
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23513-15-7

$$$$
S9092 Norisoboldine.cdx
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39432-56-9

$$$$
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50773-41-6

$$$$
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>  <Form> (4,028)
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>  <CAS> (4,028)
51415-02-2

$$$$
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>  <Name> (4,029)
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>  <Form> (4,029)
free base

>  <CAS> (4,029)
52286-74-5

$$$$
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5273-86-9

$$$$
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Leonuride

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52949-83-4

$$$$
S9120 Scutellarein.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (4,032)
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286.2363

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S9120

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Scutellarein

>  <CAS> (4,032)
529-53-3

$$$$
S9121 Irigenin.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (4,033)
4033

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C18H16O8

>  <MolWeight> (4,033)
360.31484

>  <Cat> (4,033)
S9121

>  <Name> (4,033)
Irigenin

>  <Form> (4,033)
free base

>  <CAS> (4,033)
548-76-5

$$$$
S9122 Tectorigenin.cdx
csChFnd80/03291913072D

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4034

>  <Formula> (4,034)
C16H12O6

>  <MolWeight> (4,034)
300.26288

>  <Cat> (4,034)
S9122

>  <Name> (4,034)
Tectorigenin

>  <Form> (4,034)
free base

>  <CAS> (4,034)
548-77-6

$$$$
S9123 Eriodictyol.cdx
csChFnd80/03291913072D

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>  <MolWeight> (4,035)
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>  <Cat> (4,035)
S9123

>  <Name> (4,035)
Eriodictyol

>  <Form> (4,035)
free base

>  <CAS> (4,035)
552-58-9

$$$$
S9125 Apigetrin.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,040)
4040

>  <Formula> (4,040)
C36H62O9

>  <MolWeight> (4,040)
638.87208

>  <Cat> (4,040)
S9129

>  <Name> (4,040)
20(S)-Ginsenoside Rh1

>  <Form> (4,040)
free base

>  <CAS> (4,040)
63223-86-9

$$$$
S9130 Rubusoside.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,041)
4041

>  <Formula> (4,041)
C32H50O13

>  <MolWeight> (4,041)
642.7316

>  <Cat> (4,041)
S9130

>  <Name> (4,041)
Rubusoside

>  <Form> (4,041)
free base

>  <CAS> (4,041)
64849-39-4

$$$$
S9131 Punicalagin.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,042)
4042

>  <Formula> (4,042)
C48H28O30

>  <MolWeight> (4,042)
1084.71792

>  <Cat> (4,042)
S9131

>  <Name> (4,042)
Punicalagin

>  <Form> (4,042)
free base

>  <CAS> (4,042)
65995-63-3

$$$$
S9132 Harpagide.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,043)
4043

>  <Formula> (4,043)
C15H24O10

>  <MolWeight> (4,043)
364.34506

>  <Cat> (4,043)
S9132

>  <Name> (4,043)
Harpagide

>  <Form> (4,043)
free base

>  <CAS> (4,043)
1835927

$$$$
S9133 Chicoric acid.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,044)
4044

>  <Formula> (4,044)
C22H18O12

>  <MolWeight> (4,044)
474.37112

>  <Cat> (4,044)
S9133

>  <Name> (4,044)
Chicoric acid

>  <Form> (4,044)
free base

>  <CAS> (4,044)
70831-56-0

$$$$
S9134 Spinosin.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,045)
4045

>  <Formula> (4,045)
C28H32O15

>  <MolWeight> (4,045)
608.54468

>  <Cat> (4,045)
S9134

>  <Name> (4,045)
Spinosin

>  <Form> (4,045)
free base

>  <CAS> (4,045)
72063-39-9

$$$$
S9135 Artemisic acid.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,046)
4046

>  <Formula> (4,046)
C15H22O2

>  <MolWeight> (4,046)
234.33398

>  <Cat> (4,046)
S9135

>  <Name> (4,046)
Artemisic acid

>  <Form> (4,046)
free base

>  <CAS> (4,046)
80286-58-4

$$$$
S9136 Neochlorogenic acid.cdx
csChFnd80/03291913072D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2119    5.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,047)
4047

>  <Formula> (4,047)
C16H18O9

>  <MolWeight> (4,047)
354.30872

>  <Cat> (4,047)
S9136

>  <Name> (4,047)
Neochlorogenic acid

>  <Form> (4,047)
free base

>  <CAS> (4,047)
906-33-2

$$$$
S9137 Erianin.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,048)
4048

>  <Formula> (4,048)
C18H22O5

>  <MolWeight> (4,048)
318.36428

>  <Cat> (4,048)
S9137

>  <Name> (4,048)
Erianin

>  <Form> (4,048)
free base

>  <CAS> (4,048)
95041-90-0

$$$$
S9138 Picfeltarraenin IA.cdx
csChFnd80/03291913072D

 57 63  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,049)
4049

>  <Formula> (4,049)
C41H62O13

>  <MolWeight> (4,049)
762.92318

>  <Cat> (4,049)
S9138

>  <Name> (4,049)
Picfeltarraenin IA

>  <Form> (4,049)
free base

>  <CAS> (4,049)
97230-47-2

$$$$
S9139 5-Methyl-7-methoxyisoflavone.cdx
csChFnd80/03291913072D

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$$$$
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$$$$
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478-61-5

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$$$$
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>  <Formula> (4,054)
C42H65NO16

>  <MolWeight> (4,054)
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>  <Cat> (4,054)
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>  <Name> (4,054)
Ammonium Glycyrrhizate

>  <Form> (4,054)
free base

>  <CAS> (4,054)
53956-04-0

$$$$
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csChFnd80/03291913072D

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>  <Mol_ID> (4,055)
4055

>  <Formula> (4,055)
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>  <MolWeight> (4,055)
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>  <Cat> (4,055)
S9144

>  <Name> (4,055)
Solasonine

>  <Form> (4,055)
free base

>  <CAS> (4,055)
19121-58-5

$$$$
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csChFnd80/03291913072D

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free base

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20311-51-7

$$$$
S9146 Anwuligan.cdx
csChFnd80/03291913072D

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4057

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C20H24O4

>  <MolWeight> (4,057)
328.40216

>  <Cat> (4,057)
S9146

>  <Name> (4,057)
Anwuligan

>  <Form> (4,057)
free base

>  <CAS> (4,057)
107534-93-0

$$$$
S9148 Peiminine.cdx
csChFnd80/03291913072D

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>  <Formula> (4,058)
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>  <MolWeight> (4,058)
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>  <Cat> (4,058)
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>  <Name> (4,058)
Peiminine

>  <Form> (4,058)
free base

>  <CAS> (4,058)
18059-10-4

$$$$
S9149 Benzoylpaeoniflorin.cdx
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38642-49-8

$$$$
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free base

>  <CAS> (4,060)
70553-76-3

$$$$
S9151 Praeruptorin E.cdx
csChFnd80/03291913072D

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Praeruptorin E

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free base

>  <CAS> (4,061)
78478-28-1

$$$$
S9152 Epiberberine.cdx
csChFnd80/03291913072D

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>  <Cat> (4,062)
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free base

>  <CAS> (4,062)
1816598

$$$$
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M  END
>  <Mol_ID> (4,063)
4063

>  <Formula> (4,063)
C30H48O2

>  <MolWeight> (4,063)
440.70092

>  <Cat> (4,063)
S9153

>  <Name> (4,063)
Betulinicaldehyde

>  <Form> (4,063)
free base

>  <CAS> (4,063)
13159-28-9

$$$$
S9154 Chelidonine.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,064)
4064

>  <Formula> (4,064)
C20H19NO5

>  <MolWeight> (4,064)
353.36856

>  <Cat> (4,064)
S9154

>  <Name> (4,064)
Chelidonine

>  <Form> (4,064)
free base

>  <CAS> (4,064)
476-32-4

$$$$
S9155 Aurantio-obtusin.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,065)
4065

>  <Formula> (4,065)
C17H14O7

>  <MolWeight> (4,065)
330.28886

>  <Cat> (4,065)
S9155

>  <Name> (4,065)
Aurantio-obtusin

>  <Form> (4,065)
free base

>  <CAS> (4,065)
67979-25-3

$$$$
S9156 Chonglou Saponin VII.cdx
csChFnd80/03291913072D

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S9158 Atractylon.cdx
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6989-21-5

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$$$$
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$$$$
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35286-59-0

$$$$
S9162 Rubimaillin.cdx
csChFnd80/03291913072D

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M  END
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>  <MolWeight> (4,078)
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>  <Cat> (4,078)
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>  <Name> (4,078)
Periplogenin

>  <CAS> (4,078)
514-39-6

$$$$
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M  END
>  <Mol_ID> (4,079)
4079

>  <Formula> (4,079)
C53H86O23

>  <MolWeight> (4,079)
1091.23614

>  <Cat> (4,079)
S9169

>  <Name> (4,079)
Polygalasaponin F

>  <Form> (4,079)
free base

>  <CAS> (4,079)
882664-74-6

$$$$
S9170 Engeletin.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,080)
4080

>  <Formula> (4,080)
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>  <MolWeight> (4,080)
434.39338

>  <Cat> (4,080)
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>  <Name> (4,080)
Engeletin

>  <Form> (4,080)
free base

>  <CAS> (4,080)
572-31-6

$$$$
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>  <Formula> (4,081)
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494.4884

>  <Cat> (4,081)
S9171

>  <Name> (4,081)
Harpagoside

>  <Form> (4,081)
free base

>  <CAS> (4,081)
19210-12-9

$$$$
S9172 Phellodendrine.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,082)
4082

>  <Formula> (4,082)
C20H24NO4+

>  <MolWeight> (4,082)
342.40886

>  <Cat> (4,082)
S9172

>  <Name> (4,082)
Phellodendrine

>  <Form> (4,082)
free base

>  <CAS> (4,082)
6873-13-8

$$$$
S9173 Sec-O-Glucosylhamaudol.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (4,083)
4083

>  <Formula> (4,083)
C21H26O10

>  <MolWeight> (4,083)
438.42514

>  <Cat> (4,083)
S9173

>  <Name> (4,083)
Sec-O-Glucosylhamaudol

>  <Form> (4,083)
free base

>  <CAS> (4,083)
80681-44-3

$$$$
S9174 Xanthotoxol.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (4,084)
4084

>  <Formula> (4,084)
C11H6O4

>  <MolWeight> (4,084)
202.16294

>  <Cat> (4,084)
S9174

>  <Name> (4,084)
Xanthotoxol

>  <Form> (4,084)
free base

>  <CAS> (4,084)
2009-24-7

$$$$
S9175 Macranthoidin A.cdx
csChFnd80/03291913072D

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>  <Name> (4,087)
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>  <Form> (4,087)
free base

>  <CAS> (4,087)
94987-08-3

$$$$
S9178 Sinapine thiocyanate.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,088)
4088

>  <Formula> (4,088)
C17H24N2O5S

>  <MolWeight> (4,088)
368.44786

>  <Cat> (4,088)
S9178

>  <Name> (4,088)
Sinapine thiocyanate

>  <Form> (4,088)
free base

>  <CAS> (4,088)
7431-77-8

$$$$
S9179 Catharanthine hemitartrate.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,089)
4089

>  <Formula> (4,089)
C25H30N2O8

>  <MolWeight> (4,089)
486.5143

>  <Cat> (4,089)
S9179

>  <Name> (4,089)
Catharanthine hemitartrate

>  <Form> (4,089)
free base

>  <CAS> (4,089)
4168-17-6

$$$$
S9180 Tussilagone.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,090)
4090

>  <Formula> (4,090)
C23H34O5

>  <MolWeight> (4,090)
390.51306

>  <Cat> (4,090)
S9180

>  <Name> (4,090)
Tussilagone

>  <Form> (4,090)
free base

>  <CAS> (4,090)
104012-37-5

$$$$
S9181 Periplocin.cdx
csChFnd80/03291913072D

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13137-64-9

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81525-13-5

$$$$
S9185 Nitidine Chloride.cdx
csChFnd80/03291913072D

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Nitidine Chloride

>  <Form> (4,095)
free base

>  <CAS> (4,095)
13063-04-2

$$$$
S9187 Phillygenin.cdx
csChFnd80/03291913072D

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>  <Cat> (4,096)
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>  <Name> (4,096)
Phillygenin

>  <Form> (4,096)
free base

>  <CAS> (4,096)
487-39-8

$$$$
S9188 Magnoflorinechloride.cdx
csChFnd80/03291913072D

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C20H24ClNO4

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>  <Cat> (4,097)
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>  <Name> (4,097)
Magnoflorinechloride

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free base

>  <CAS> (4,097)
6681-18-1

$$$$
S9189 Oroxin A.cdx
csChFnd80/03291913072D

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>  <MolWeight> (4,098)
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>  <Cat> (4,098)
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>  <Name> (4,098)
Oroxin A

>  <Form> (4,098)
free base

>  <CAS> (4,098)
57396-78-8

$$$$
S9190 Oroxin B.cdx
csChFnd80/03291913072D

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Oroxin B

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free base

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114482-86-9

$$$$
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>  <Cat> (4,100)
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>  <Name> (4,100)
Loganic acid

>  <Form> (4,100)
free base

>  <CAS> (4,100)
22255-40-9

$$$$
S9192 Vitexin.cdx
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free base

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3681-93-4

$$$$
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>  <MolWeight> (4,102)
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>  <Cat> (4,102)
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483-90-9

$$$$
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>  <Mol_ID> (4,106)
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>  <Formula> (4,106)
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>  <MolWeight> (4,106)
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>  <Cat> (4,106)
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>  <Name> (4,106)
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>  <Form> (4,106)
free base

>  <CAS> (4,106)
69884-00-0

$$$$
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>  <Mol_ID> (4,107)
4107

>  <Formula> (4,107)
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>  <MolWeight> (4,107)
1065.2136

>  <Cat> (4,107)
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>  <Name> (4,107)
Pneumocandin B0

>  <Form> (4,107)
free base

>  <CAS> (4,107)
135575-42-7

$$$$
S9203 Notopterol.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (4,108)
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>  <Formula> (4,108)
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>  <MolWeight> (4,108)
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>  <Cat> (4,108)
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>  <Name> (4,108)
Notopterol

>  <Form> (4,108)
free base

>  <CAS> (4,108)
88206-46-6

$$$$
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480-11-5

$$$$
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20243-59-8

$$$$
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128397-41-1

$$$$
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>  <Form> (4,112)
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80321-69-3

$$$$
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Ginsenoside Rb3

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free base

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68406-26-8

$$$$
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csChFnd80/03291913072D

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free base

>  <CAS> (4,114)
555-45-3

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$$$$
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>  <Formula> (4,118)
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>  <Cat> (4,118)
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Jujuboside A

>  <Form> (4,118)
free base

>  <CAS> (4,118)
55466-04-1

$$$$
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4119

>  <Formula> (4,119)
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>  <MolWeight> (4,119)
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Jujuboside B

>  <Form> (4,119)
free base

>  <CAS> (4,119)
55466-05-2

$$$$
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M  END
>  <Mol_ID> (4,120)
4120

>  <Formula> (4,120)
C32H42O16

>  <MolWeight> (4,120)
682.66628

>  <Cat> (4,120)
S9215

>  <Name> (4,120)
Pinoresinol diglucoside

>  <Form> (4,120)
free base

>  <CAS> (4,120)
63902-38-5

$$$$
S9216 Esculentoside A.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,121)
4121

>  <Formula> (4,121)
C42H66O16

>  <MolWeight> (4,121)
826.96384

>  <Cat> (4,121)
S9216

>  <Name> (4,121)
Esculentoside A

>  <Form> (4,121)
free base

>  <CAS> (4,121)
65497-07-6

$$$$
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M  END
>  <Mol_ID> (4,122)
4122

>  <Formula> (4,122)
C28H32O16

>  <MolWeight> (4,122)
624.54408

>  <Cat> (4,122)
S9217

>  <Name> (4,122)
Complanatuside

>  <Form> (4,122)
free base

>  <CAS> (4,122)
116183-66-5

$$$$
S9218 Phytolaccagenin.cdx
csChFnd80/03291913072D

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   10.6156    9.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17  2  1  0  0  0  0
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 13  5  1  0  0  0  0
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 23  6  1  0  0  0  0
 21  6  1  0  0  0  0
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 14  7  1  0  0  0  0
 20  8  1  0  0  0  0
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 22  9  1  0  0  0  0
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 36 27  1  0  0  0  0
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M  END
>  <Mol_ID> (4,123)
4123

>  <Formula> (4,123)
C31H48O7

>  <MolWeight> (4,123)
532.70862

>  <Cat> (4,123)
S9218

>  <Name> (4,123)
Phytolaccagenin

>  <Form> (4,123)
free base

>  <CAS> (4,123)
1802-12-6

$$$$
S9219 Huperzine B.cdx
csChFnd80/03291913072D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.6253    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  1  2  2  0  0  0  0
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 16 19  2  0  0  0  0
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 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (4,124)
4124

>  <Formula> (4,124)
C16H20N2O

>  <MolWeight> (4,124)
256.3428

>  <Cat> (4,124)
S9219

>  <Name> (4,124)
Huperzine B

>  <Form> (4,124)
free base

>  <CAS> (4,124)
103548-82-9

$$$$
S9220 Stylopine hydrochloride.cdx
csChFnd80/03291913072D

 26 30  0  0  0  0  0  0  0  0999 V2000
   10.7605    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8229    6.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,125)
4125

>  <Formula> (4,125)
C19H18ClNO4

>  <MolWeight> (4,125)
359.80352

>  <Cat> (4,125)
S9220

>  <Name> (4,125)
Stylopine hydrochloride

>  <Form> (4,125)
free base

>  <CAS> (4,125)
96087-21-7

$$$$
S9221 Ferulaldehyde.cdx
csChFnd80/03291913072D

 14 14  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (4,126)
4126

>  <Formula> (4,126)
C10H10O3

>  <MolWeight> (4,126)
178.1846

>  <Cat> (4,126)
S9221

>  <Name> (4,126)
Ferulaldehyde

>  <Form> (4,126)
free base

>  <CAS> (4,126)
458-36-6

$$$$
S9222 Dipotassium glycyrrhizinate.cdx
csChFnd80/03291913072D

 65 69  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,127)
4127

>  <Formula> (4,127)
C42H60K2O16

>  <MolWeight> (4,127)
899.1128

>  <Cat> (4,127)
S9222

>  <Name> (4,127)
Dipotassium glycyrrhizinate

>  <Form> (4,127)
free base

>  <CAS> (4,127)
68797-35-3

$$$$
S9223 Talatisamine.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,128)
4128

>  <Formula> (4,128)
C24H39NO5

>  <MolWeight> (4,128)
421.57016

>  <Cat> (4,128)
S9223

>  <Name> (4,128)
Talatisamine

>  <Form> (4,128)
free base

>  <CAS> (4,128)
20501-56-8

$$$$
S9224 Dehydroandrographolide Succinate.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,129)
4129

>  <Formula> (4,129)
C28H36O10

>  <MolWeight> (4,129)
532.57944

>  <Cat> (4,129)
S9224

>  <Name> (4,129)
Dehydroandrographolide Succinate

>  <Form> (4,129)
free base

>  <CAS> (4,129)
786593-06-4

$$$$
S9225 Santalol.cdx
csChFnd80/03291913072D

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55750-84-0

$$$$
S9233 Imperialine.cdx
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free base

>  <CAS> (4,138)
61825-98-7

$$$$
S9234 Schaftoside.cdx
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51938-32-0

$$$$
S9235 Didymin.cdx
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$$$$
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M  END
>  <Mol_ID> (4,141)
4141

>  <Formula> (4,141)
C15H22O

>  <MolWeight> (4,141)
218.33458

>  <Cat> (4,141)
S9236

>  <Name> (4,141)
¦Á-Cyperone

>  <Form> (4,141)
free base

>  <CAS> (4,141)
473-08-5

$$$$
S9237 Berberrubine.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,142)
4142

>  <Formula> (4,142)
C19H16ClNO4

>  <MolWeight> (4,142)
357.78764

>  <Cat> (4,142)
S9237

>  <Name> (4,142)
Berberrubine

>  <Form> (4,142)
free base

>  <CAS> (4,142)
15401-69-1

$$$$
S9238 Polygalic acid.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,143)
4143

>  <Formula> (4,143)
C29H44O6

>  <MolWeight> (4,143)
488.65606

>  <Cat> (4,143)
S9238

>  <Name> (4,143)
Polygalic acid

>  <Form> (4,143)
free base

>  <CAS> (4,143)
1260-04-4

$$$$
S9239 Isocorynoxeine.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,144)
4144

>  <Formula> (4,144)
C22H26N2O4

>  <MolWeight> (4,144)
382.45284

>  <Cat> (4,144)
S9239

>  <Name> (4,144)
Isocorynoxeine

>  <Form> (4,144)
free base

>  <CAS> (4,144)
51014-29-0

$$$$
S9240 Isofraxidin.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,145)
4145

>  <Formula> (4,145)
C11H10O5

>  <MolWeight> (4,145)
222.1941

>  <Cat> (4,145)
S9240

>  <Name> (4,145)
Isofraxidin

>  <Form> (4,145)
free base

>  <CAS> (4,145)
486-21-5

$$$$
S9241 Polygalaxanthone III.cdx
csChFnd80/03291913072D

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S9241

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Polygalaxanthone III

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free base

>  <CAS> (4,146)
162857-78-5

$$$$
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csChFnd80/03291913072D

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>  <Mol_ID> (4,147)
4147

>  <Formula> (4,147)
C27H32O14

>  <MolWeight> (4,147)
580.53458

>  <Cat> (4,147)
S9242

>  <Name> (4,147)
Narirutin

>  <Form> (4,147)
free base

>  <CAS> (4,147)
14259-46-2

$$$$
S9243 Protosappanin B.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,148)
4148

>  <Formula> (4,148)
C16H16O6

>  <MolWeight> (4,148)
304.29464

>  <Cat> (4,148)
S9243

>  <Name> (4,148)
Protosappanin B

>  <CAS> (4,148)
102036-29-3

$$$$
S9244 8-O-acetyl shanzhiside methyl ester.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,149)
4149

>  <Formula> (4,149)
C19H28O12

>  <MolWeight> (4,149)
448.41842

>  <Cat> (4,149)
S9244

>  <Name> (4,149)
8-O-acetyl shanzhiside methyl ester

>  <Form> (4,149)
free base

>  <CAS> (4,149)
57420-46-9

$$$$
S9246 Tiliroside.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,150)
4150

>  <Formula> (4,150)
C30H26O13

>  <MolWeight> (4,150)
594.51964

>  <Cat> (4,150)
S9246

>  <Name> (4,150)
Tiliroside

>  <Form> (4,150)
free base

>  <CAS> (4,150)
20316-62-5

$$$$
S9247 Isoliensinine.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,151)
4151

>  <Formula> (4,151)
C37H42N2O6

>  <MolWeight> (4,151)
610.73918

>  <Cat> (4,151)
S9247

>  <Name> (4,151)
Isoliensinine

>  <Form> (4,151)
free base

>  <CAS> (4,151)
6817-41-0

$$$$
S9248 Homoorientin.cdx
csChFnd80/03291913072D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,152)
4152

>  <Formula> (4,152)
C21H20O11

>  <MolWeight> (4,152)
448.3769

>  <Cat> (4,152)
S9248

>  <Name> (4,152)
Homoorientin

>  <CAS> (4,152)
4261-42-1

$$$$
S9249 Securinine.cdx
csChFnd80/03291913072D

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S9252 Corydaline.cdx
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776-86-3

$$$$
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31524-62-6

$$$$
S9257 Acetylshikonin.cdx
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>  <Cat> (4,161)
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free base

>  <CAS> (4,161)
24502-78-1

$$$$
S9258 (+)-Isocorynoline.cdx
csChFnd80/03291913072D

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>  <Cat> (4,162)
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(+)-Isocorynoline

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free base

>  <CAS> (4,162)
475-67-2

$$$$
S9259 Lithospermic acid.cdx
csChFnd80/03291913072D

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>  <Name> (4,163)
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>  <Form> (4,163)
free base

>  <CAS> (4,163)
28831-65-4

$$$$
S9260 Nodakenin.cdx
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$$$$
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$$$$
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$$$$
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free base

>  <CAS> (4,167)
5928-25-6

$$$$
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csChFnd80/03291913072D

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>  <Formula> (4,168)
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>  <Cat> (4,168)
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>  <CAS> (4,168)
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$$$$
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M  END
>  <Mol_ID> (4,169)
4169

>  <Formula> (4,169)
C53H90O22

>  <MolWeight> (4,169)
1079.2685

>  <Cat> (4,169)
S9266

>  <Name> (4,169)
Ginsenoside Rc

>  <Form> (4,169)
free base

>  <CAS> (4,169)
11021-14-0

$$$$
S9267 Epimedin A.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,170)
4170

>  <Formula> (4,170)
C39H50O20

>  <MolWeight> (4,170)
838.8023

>  <Cat> (4,170)
S9267

>  <Name> (4,170)
Epimedin A

>  <CAS> (4,170)
110623-72-8

$$$$
S9268 Epmedin B.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,171)
4171

>  <Formula> (4,171)
C38H48O19

>  <MolWeight> (4,171)
808.77632

>  <Cat> (4,171)
S9268

>  <Name> (4,171)
Epmedin B

>  <Form> (4,171)
free base

>  <CAS> (4,171)
110623-73-9

$$$$
S9269 Epmedin C.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,172)
4172

>  <Formula> (4,172)
C39H50O19

>  <MolWeight> (4,172)
822.8029

>  <Cat> (4,172)
S9269

>  <Name> (4,172)
Epmedin C

>  <Form> (4,172)
free base

>  <CAS> (4,172)
110642-44-9

$$$$
S9270 Dracohodin perochlorate.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,173)
4173

>  <Formula> (4,173)
C17H15ClO7

>  <MolWeight> (4,173)
366.7498

>  <Cat> (4,173)
S9270

>  <Name> (4,173)
Dracohodin perochlorate

>  <Form> (4,173)
free base

>  <CAS> (4,173)
125536-25-6

$$$$
S9271 Pulchinenoside A.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,174)
4174

>  <Formula> (4,174)
C41H66O12

>  <MolWeight> (4,174)
750.95554

>  <Cat> (4,174)
S9271

>  <Name> (4,174)
Pulchinenoside A

>  <Form> (4,174)
free base

>  <CAS> (4,174)
129724-84-1

$$$$
S9272 Koumine.cdx
csChFnd80/03291913072D

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  4  5  1  0  0  0  0
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 18 24  1  0  0  0  0
M  END
>  <Mol_ID> (4,175)
4175

>  <Formula> (4,175)
C20H22N2O

>  <MolWeight> (4,175)
306.40148

>  <Cat> (4,175)
S9272

>  <Name> (4,175)
Koumine

>  <Form> (4,175)
free base

>  <CAS> (4,175)
1358-76-5

$$$$
S9273 Timosaponin BII.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,176)
4176

>  <Formula> (4,176)
C45H76O19

>  <MolWeight> (4,176)
921.07354

>  <Cat> (4,176)
S9273

>  <Name> (4,176)
Timosaponin BII

>  <Form> (4,176)
free base

>  <CAS> (4,176)
136656-07-0

$$$$
S9274 Isochlorogenic acid B.cdx
csChFnd80/03291913072D

 37 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,177)
4177

>  <Formula> (4,177)
C25H24O12

>  <MolWeight> (4,177)
516.45086

>  <Cat> (4,177)
S9274

>  <Name> (4,177)
Isochlorogenic acid B

>  <Form> (4,177)
free base

>  <CAS> (4,177)
14534-61-3

$$$$
S9275 Isoguanosine.cdx
csChFnd80/03291913072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6385    5.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,178)
4178

>  <Formula> (4,178)
C10H13N5O5

>  <MolWeight> (4,178)
283.24072

>  <Cat> (4,178)
S9275

>  <Name> (4,178)
Isoguanosine

>  <Form> (4,178)
free base

>  <CAS> (4,178)
1818-71-9

$$$$
S9276 Alisol B.cdx
csChFnd80/03291913072D

 37 41  0  0  0  0  0  0  0  0999 V2000
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    6.0725    3.3469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.8584    7.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6861    6.7739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.3484    6.5184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  8  1  2  0  0  0  0
 10  1  1  0  0  0  0
  2  3  1  0  0  0  0
 15  2  1  0  0  0  0
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 14  3  1  0  0  0  0
  3 27  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  5  1  0  0  0  0
 28  6  1  0  0  0  0
  7 11  1  0  0  0  0
  9  7  1  0  0  0  0
  7 33  1  1  0  0  0
 16  8  1  0  0  0  0
 17  8  1  0  0  0  0
 12  9  1  0  0  0  0
 18  9  1  0  0  0  0
  9 30  1  1  0  0  0
 11 10  1  0  0  0  0
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 20 12  1  0  0  0  0
 12 32  1  6  0  0  0
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 16 14  1  0  0  0  0
 21 15  1  0  0  0  0
 19 17  1  0  0  0  0
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 25 18  1  0  0  0  0
 22 20  1  0  0  0  0
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 20 34  1  0  0  0  0
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  5 36  1  6  0  0  0
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M  END
>  <Mol_ID> (4,179)
4179

>  <Formula> (4,179)
C30H48O4

>  <MolWeight> (4,179)
472.69972

>  <Cat> (4,179)
S9276

>  <Name> (4,179)
Alisol B

>  <Form> (4,179)
free base

>  <CAS> (4,179)
18649-93-9

$$$$
S9277 Alisol A.cdx
csChFnd80/03291913072D

 37 40  0  0  0  0  0  0  0  0999 V2000
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    6.0841    3.3742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6433    3.3742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8637    4.0742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6866    5.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    1.9563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4229    1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    6.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0841    1.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6686    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    4.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024    1.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4403    4.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9144    5.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  2  0  0  0  0
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 11  2  1  0  0  0  0
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 12  3  1  0  0  0  0
  3 27  1  1  0  0  0
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 13  4  1  0  0  0  0
  4 25  1  1  0  0  0
  5 10  1  0  0  0  0
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 15  6  1  0  0  0  0
 16  6  1  0  0  0  0
  8  7  1  0  0  0  0
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  7 18  1  0  0  0  0
 31  8  1  0  0  0  0
 32  8  1  0  0  0  0
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 10  9  1  0  0  0  0
 10 26  1  1  0  0  0
 18 11  1  0  0  0  0
 15 12  1  0  0  0  0
 22 13  1  0  0  0  0
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 21 17  1  0  0  0  0
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 30 21  1  0  0  0  0
 34 21  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
>  <Mol_ID> (4,180)
4180

>  <Formula> (4,180)
C30H50O5

>  <MolWeight> (4,180)
490.715

>  <Cat> (4,180)
S9277

>  <Name> (4,180)
Alisol A

>  <Form> (4,180)
free base

>  <CAS> (4,180)
19885-10-0

$$$$
S9278 Saikosaponin C.cdx
csChFnd80/03291913072D

 68 76  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,181)
4181

>  <Formula> (4,181)
C48H78O17

>  <MolWeight> (4,181)
927.12272

>  <Cat> (4,181)
S9278

>  <Name> (4,181)
Saikosaponin C

>  <Form> (4,181)
free base

>  <CAS> (4,181)
20736-08-7

$$$$

csChFnd80/03291913072D

 39 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,182)
4182

>  <Formula> (4,182)
C31H38O7

>  <MolWeight> (4,182)
522.62922

>  <Cat> (4,182)
S9279

>  <Name> (4,182)
Euphorbia factor L3

>  <Form> (4,182)
free base

>  <CAS> (4,182)
218916-52-0

$$$$
S9280 Demethoxycurcumin.cdx
csChFnd80/03291913072D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,183)
4183

>  <Formula> (4,183)
C20H18O5

>  <MolWeight> (4,183)
338.35392

>  <Cat> (4,183)
S9280

>  <Name> (4,183)
Demethoxycurcumin

>  <Form> (4,183)
free base

>  <CAS> (4,183)
22608-11-3

$$$$
S9281 Peimine.cdx
csChFnd80/03291913072D

 39 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,184)
4184

>  <Formula> (4,184)
C27H45NO3

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Peimine

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23496-41-5

$$$$
S9282 Isochlorogenic acid A.cdx
csChFnd80/03291913072D

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S9282

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Isochlorogenic acid A

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free base

>  <CAS> (4,185)
2450-53-5

$$$$
S9283 Aristolone.cdx
csChFnd80/03291913072D

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S9283

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Aristolone

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free base

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25274-27-5

$$$$
S9284 Aloesin.cdx
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Aloesin

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free base

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30861-27-9

$$$$
S9285 Fargesin.cdx
csChFnd80/03291913072D

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Fargesin

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free base

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31008-19-2

$$$$
S9286 Neobavaisoflavone.cdx
csChFnd80/03291913072D

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S9288 Casticin.cdx
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524-17-4

$$$$
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524-30-1

$$$$
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>  <Cat> (4,200)
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>  <CAS> (4,200)
52659-56-0

$$$$
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>  <MolWeight> (4,201)
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>  <Cat> (4,201)
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>  <CAS> (4,201)
53947-92-5

$$$$
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53963-43-2

$$$$
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>  <Form> (4,203)
free base

>  <CAS> (4,203)
54522-52-0

$$$$
S9301 Verbenalin.cdx
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>  <Cat> (4,204)
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>  <Name> (4,204)
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>  <Form> (4,204)
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>  <CAS> (4,204)
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4205

>  <Formula> (4,205)
C39H62O13

>  <MolWeight> (4,205)
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>  <Cat> (4,205)
S9302

>  <Name> (4,205)
Polyphyllin VI

>  <Form> (4,205)
free base

>  <CAS> (4,205)
55916-51-3

$$$$
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csChFnd80/03291913072D

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>  <Mol_ID> (4,206)
4206

>  <Formula> (4,206)
C42H68O13

>  <MolWeight> (4,206)
780.98152

>  <Cat> (4,206)
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>  <Name> (4,206)
Saikosaponin B2

>  <Form> (4,206)
free base

>  <CAS> (4,206)
58316-41-9

$$$$
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csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,207)
4207

>  <Formula> (4,207)
C57H92O28

>  <MolWeight> (4,207)
1225.32358

>  <Cat> (4,207)
S9304

>  <Name> (4,207)
Platycodin D

>  <Form> (4,207)
free base

>  <CAS> (4,207)
58479-68-8

$$$$
S9305 Toosendanin.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,208)
4208

>  <Formula> (4,208)
C30H38O11

>  <MolWeight> (4,208)
574.61612

>  <Cat> (4,208)
S9305

>  <Name> (4,208)
Toosendanin

>  <Form> (4,208)
free base

>  <CAS> (4,208)
58812-37-6

$$$$
S9306 Corynoxeine.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (4,209)
4209

>  <Formula> (4,209)
C22H26N2O4

>  <MolWeight> (4,209)
382.45284

>  <Cat> (4,209)
S9306

>  <Name> (4,209)
Corynoxeine

>  <Form> (4,209)
free base

>  <CAS> (4,209)
630-94-4

$$$$
S9307 Shanzhiside methyl ester.cdx
csChFnd80/03291913072D

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    4.8498    7.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3869    6.0266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.5210    6.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
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 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  6  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  1  0  0  0
 21 29  1  1  0  0  0
 22 30  1  1  0  0  0
M  END
>  <Mol_ID> (4,210)
4210

>  <Formula> (4,210)
C17H26O11

>  <MolWeight> (4,210)
406.38174

>  <Cat> (4,210)
S9307

>  <Name> (4,210)
Shanzhiside methyl ester

>  <Form> (4,210)
free base

>  <CAS> (4,210)
64421-28-9

$$$$
S9308 Pulsatilla saponin D.cdx
csChFnd80/03291913072D

 67 74  0  0  0  0  0  0  0  0999 V2000
   12.2032    8.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8839    4.9341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6752    7.9205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4422    5.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6620    6.5205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5179   11.3235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7325   10.6253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 44  1  1  1  0  0  0
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 51  8  1  6  0  0  0
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 31 33  1  0  0  0  0
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 36 40  1  0  0  0  0
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 44 45  1  0  0  0  0
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 46 48  1  0  0  0  0
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 49 50  1  0  0  0  0
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 20 60  1  1  0  0  0
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 53 67  1  1  0  0  0
M  END
>  <Mol_ID> (4,211)
4211

>  <Formula> (4,211)
C47H76O17

>  <MolWeight> (4,211)
913.09614

>  <Cat> (4,211)
S9308

>  <Name> (4,211)
Pulsatilla saponin D

>  <Form> (4,211)
free base

>  <CAS> (4,211)
68027-15-6

$$$$
S9309 Micheliolide.cdx
csChFnd80/03291913072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.2192    3.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5240    1.4247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5624    3.6315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0258    3.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564    5.0417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8130    0.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7376    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596    5.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  5  2  1  1  0  0  0
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  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
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  8 18  1  1  0  0  0
  4 19  1  1  0  0  0
  6 20  1  6  0  0  0
  5 21  1  6  0  0  0
M  END
>  <Mol_ID> (4,212)
4212

>  <Formula> (4,212)
C15H20O3

>  <MolWeight> (4,212)
248.3175

>  <Cat> (4,212)
S9309

>  <Name> (4,212)
Micheliolide

>  <Form> (4,212)
free base

>  <CAS> (4,212)
68370-47-8

$$$$
S9310 Isorhychophylline.cdx
csChFnd80/03291913072D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6615    3.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  8  2  0  0  0  0
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  4  9  1  6  0  0  0
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  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
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 11  1  1  0  0  0  0
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 12  2  1  0  0  0  0
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M  END
>  <Mol_ID> (4,213)
4213

>  <Formula> (4,213)
C22H28N2O4

>  <MolWeight> (4,213)
384.46872

>  <Cat> (4,213)
S9310

>  <Name> (4,213)
Isorhychophylline

>  <Form> (4,213)
free base

>  <CAS> (4,213)
1811243

$$$$
S9311 Germacrone.cdx
csChFnd80/03291913072D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.8773    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773    3.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    4.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974    4.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 10 16  1  0  0  0  0
M  END
>  <Mol_ID> (4,214)
4214

>  <Formula> (4,214)
C15H22O

>  <MolWeight> (4,214)
218.33458

>  <Cat> (4,214)
S9311

>  <Name> (4,214)
Germacrone

>  <Form> (4,214)
free base

>  <CAS> (4,214)
6902-91-6

$$$$
S9312 Cyanidin-3-O-glucoside chloride.cdx
csChFnd80/03291913072D

 33 35  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
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 10 15  1  0  0  0  0
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 20 27  1  0  0  0  0
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 21 28  1  0  0  0  0
 21 29  1  1  0  0  0
 22 30  1  1  0  0  0
 22 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (4,215)
4215

>  <Formula> (4,215)
C21H21ClO11

>  <MolWeight> (4,215)
484.83784

>  <Cat> (4,215)
S9312

>  <Name> (4,215)
Cyanidin-3-O-glucoside chloride

>  <Form> (4,215)
free base

>  <CAS> (4,215)
7084-24-4

$$$$
S9313 Atractylenolide III.cdx
csChFnd80/03291913072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8410    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8410    2.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900    0.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9882    0.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1900    3.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0044    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.7933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6294    4.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4044    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (4,216)
4216

>  <Formula> (4,216)
C15H20O3

>  <MolWeight> (4,216)
248.3175

>  <Cat> (4,216)
S9313

>  <Name> (4,216)
Atractylenolide III

>  <Form> (4,216)
free base

>  <CAS> (4,216)
73030-71-4

$$$$
S9314 Atractylenolide II.cdx
csChFnd80/03291913072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8437    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9815    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6327    3.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,217)
4217

>  <Formula> (4,217)
C15H20O2

>  <MolWeight> (4,217)
232.3181

>  <Cat> (4,217)
S9314

>  <Name> (4,217)
Atractylenolide II

>  <Form> (4,217)
free base

>  <CAS> (4,217)
73069-14-4

$$$$
S9315 Praeruptorin A.cdx
csChFnd80/03291913072D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8789    2.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3067    2.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,218)
4218

>  <Formula> (4,218)
C21H22O7

>  <MolWeight> (4,218)
386.39518

>  <Cat> (4,218)
S9315

>  <Name> (4,218)
Praeruptorin A

>  <Form> (4,218)
free base

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free base

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76296-72-5

$$$$
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>  <Form> (4,220)
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free base

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80952-71-2

$$$$
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free base

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905-99-7

$$$$
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239881

$$$$
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csChFnd80/03291913072D

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38665-01-9

$$$$
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33457-62-4

$$$$
S9326 Scopolamine.cdx
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>  <Mol_ID> (4,226)
4226

>  <Formula> (4,226)
C17H21NO4

>  <MolWeight> (4,226)
303.35294

>  <Cat> (4,226)
S9326

>  <Name> (4,226)
Scopolamine

>  <Form> (4,226)
free base

>  <CAS> (4,226)
51-34-3

$$$$
P1017 Octreotide Acetate.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,227)
4227

>  <Formula> (4,227)
C49H66N10O10S2

>  <MolWeight> (4,227)
1019.23934

>  <Cat> (4,227)
P1017

>  <Name> (4,227)
Octreotide Acetate

>  <Form> (4,227)
Acetate

>  <CAS> (4,227)
79517-01-4

$$$$
S5277 INCB032304.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,228)
4228

>  <Formula> (4,228)
C15H21N5OSi

>  <MolWeight> (4,228)
315.44564

>  <Cat> (4,228)
S5277

>  <Name> (4,228)
INCB032304

>  <Target> (4,228)
Others

>  <CAS> (4,228)
941685-27-4

>  <URL> (4,228)
http://selleckchem.com/products/.html

$$$$
S5371 Ajmaline.cdx
csChFnd80/03291913072D

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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
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  2 25  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
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  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  6  0  0  0
  7 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  1  0  0  0
 12 13  1  0  0  0  0
 12 28  1  6  0  0  0
 13 19  1  0  0  0  0
 14 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 29  1  1  0  0  0
 19 22  1  6  0  0  0
 19 21  1  0  0  0  0
 21 23  1  1  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (4,229)
4229

>  <Formula> (4,229)
C20H26N2O2

>  <MolWeight> (4,229)
326.43264

>  <Cat> (4,229)
S5371

>  <Name> (4,229)
Ajmaline

>  <Target> (4,229)
"Potassium Channel
Sodium Channel"

>  <Form> (4,229)
free base

>  <CAS> (4,229)
898839

>  <URL> (4,229)
http://selleckchem.com/products/.html

$$$$
S5372 Methyl Aminolevulinate Hydrochloride.cdx
csChFnd80/03291913072D

 11  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.1507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4565    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (4,230)
4230

>  <Formula> (4,230)
C6H12ClNO3

>  <MolWeight> (4,230)
181.61738

>  <Cat> (4,230)
S5372

>  <Name> (4,230)
Methyl Aminolevulinate Hydrochloride

>  <Target> (4,230)
Others

>  <Form> (4,230)
free base

>  <CAS> (4,230)
79416-27-6 

>  <URL> (4,230)
http://selleckchem.com/products/.html

$$$$
S5385 Imidafenacin.cdx
csChFnd80/03291913072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.7591    6.9469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902    3.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833    8.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618    9.2122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222    4.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5604    5.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298    8.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281    7.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889    5.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201    2.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525    3.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035    5.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3693    3.4920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9833    8.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190    4.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7916    2.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713    2.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833    1.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812    4.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336    1.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214    1.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9131    0.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2846    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  1  1  0  0  0  0
  2  6  1  0  0  0  0
  5  2  1  0  0  0  0
 10  2  1  0  0  0  0
 11  2  1  0  0  0  0
  4  3  2  0  0  0  0
 14  3  1  0  0  0  0
  4  7  1  0  0  0  0
 12  5  2  0  0  0  0
 13  5  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
 16 10  2  0  0  0  0
 18 10  1  0  0  0  0
 15 11  1  0  0  0  0
 17 11  2  0  0  0  0
 19 15  2  0  0  0  0
 21 16  1  0  0  0  0
 20 17  1  0  0  0  0
 22 18  2  0  0  0  0
 24 19  1  0  0  0  0
 24 20  2  0  0  0  0
 23 21  2  0  0  0  0
 23 22  1  0  0  0  0
M  END
>  <Mol_ID> (4,231)
4231

>  <Formula> (4,231)
C20H21N3O

>  <MolWeight> (4,231)
319.40024

>  <Cat> (4,231)
S5385

>  <Name> (4,231)
Imidafenacin

>  <Target> (4,231)
mAChR

>  <Form> (4,231)
free base

>  <CAS> (4,231)
170105-16-5 

>  <URL> (4,231)
http://selleckchem.com/products/.html

$$$$
S5399 Chlorprothixene hydrochloride.cdx
csChFnd80/03291913072D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0910    0.5952    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
  7 20  1  0  0  0  0
 10 21  1  0  0  0  0
  3  7  2  0  0  0  0
M  END
>  <Mol_ID> (4,232)
4232

>  <Formula> (4,232)
C18H19Cl2NS

>  <MolWeight> (4,232)
352.32116

>  <Cat> (4,232)
S5399

>  <Name> (4,232)
Chlorprothixene hydrochloride

>  <Target> (4,232)
AmpC Beta-Lactamase

>  <Form> (4,232)
free base

>  <CAS> (4,232)
6469-93-8

>  <URL> (4,232)
http://selleckchem.com/products/.html

$$$$
S5400 3-chloro-5-hydroxybenzoic Acid.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  8  2  2  0  0  0  0
  9  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
 10  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  6  2  0  0  0  0
 11  6  1  0  0  0  0
M  END
>  <Mol_ID> (4,233)
4233

>  <Formula> (4,233)
C7H5ClO3

>  <MolWeight> (4,233)
172.5658

>  <Cat> (4,233)
S5400

>  <Name> (4,233)
3-chloro-5-hydroxybenzoic Acid

>  <Target> (4,233)
FKSG80

>  <Form> (4,233)
free base

>  <CAS> (4,233)
53984-36-4

>  <URL> (4,233)
http://selleckchem.com/products/.html

$$$$
S5531 Doripenem.cdx
csChFnd80/03291913072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.1569    2.7479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    4.2211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4891    2.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005    2.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005    4.2211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4891    4.5861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2576    3.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9759    1.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652    2.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    4.8871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0463    5.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6799    3.5740    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3722    0.8325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    6.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8966    2.8823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0751    3.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3643    1.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1578    2.8823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6901    1.5628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4195    3.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6302    2.8823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8472    3.5740    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.0385    2.8823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9056    4.5605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8335    4.5605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    5.6173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005    5.6173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  1  0  0  0
  6 11  1  1  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  1  0  0  0
 17 12  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  1  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (4,234)
4234

>  <Formula> (4,234)
C15H24N4O6S2

>  <MolWeight> (4,234)
420.50426

>  <Cat> (4,234)
S5531

>  <Name> (4,234)
Doripenem

>  <Target> (4,234)
Bacterial

>  <Form> (4,234)
free base

>  <CAS> (4,234)
148016-81-3

>  <URL> (4,234)
http://selleckchem.com/products/.html

$$$$
S5581 Olmesartan.cdx
csChFnd80/03291913072D

 33 36  0  0  0  0  0  0  0  0999 V2000
    5.0004    2.8756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541    4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    3.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4304    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847    4.5590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945    5.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4708    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    6.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6377    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253    4.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460    4.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5387    1.8079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6438    7.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8501    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6377    4.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8501    4.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0626    4.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2750    4.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0626    6.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2750    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4875    4.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2750    7.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1424    2.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4076    2.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4875    6.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5750    0.7212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9750    0.7212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (4,235)
4235

>  <Formula> (4,235)
C24H26N6O3

>  <MolWeight> (4,235)
446.50164

>  <Cat> (4,235)
S5581

>  <Name> (4,235)
Olmesartan

>  <Target> (4,235)
Angiotensin Receptor

>  <Form> (4,235)
free base

>  <CAS> (4,235)
144689-24-7

>  <URL> (4,235)
http://selleckchem.com/products/.html

$$$$
S5591 Ectoine.cdx
csChFnd80/03291913072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (4,236)
4236

>  <Formula> (4,236)
C6H10N2O2

>  <MolWeight> (4,236)
142.1558

>  <Cat> (4,236)
S5591

>  <Name> (4,236)
Ectoine

>  <Form> (4,236)
free base

>  <CAS> (4,236)
96702-03-3

$$$$
S5592 Vitamin A.cdx
csChFnd80/03291913072D

 21 21  0  0  0  0  0  0  0  0999 V2000
   13.3683    2.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1535    2.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9431    2.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7171    2.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5168    2.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858    2.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    2.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557    2.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5787    2.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    2.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353    2.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525    3.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    3.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    4.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9431    4.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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  1 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 12 19  1  0  0  0  0
  9 11  1  0  0  0  0
  7 20  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (4,237)
4237

>  <Formula> (4,237)
C20H30O

>  <MolWeight> (4,237)
286.4516

>  <Cat> (4,237)
S5592

>  <Name> (4,237)
Vitamin A

>  <Target> (4,237)
Others

>  <Form> (4,237)
free base

>  <CAS> (4,237)
68-26-8

>  <URL> (4,237)
http://selleckchem.com/products/.html

$$$$
S5238 Solifenacin.cdx
csChFnd80/03291913072D

 27 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2756    3.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2756    2.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    1.8900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8508    2.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8508    3.9900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7632    3.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5508    2.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  1 14  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 25 13  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (4,238)
4238

>  <Formula> (4,238)
C23H26N2O2

>  <MolWeight> (4,238)
362.46474

>  <Cat> (4,238)
S5238

>  <Name> (4,238)
Solifenacin

>  <Form> (4,238)
free base

>  <CAS> (4,238)
242478-37-1

$$$$
S5370 10-Hydroxydecanoic acid.cdx
csChFnd80/03291913072D

 13 12  0  0  0  0  0  0  0  0999 V2000
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
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  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (4,239)
4239

>  <Formula> (4,239)
C10H20O3

>  <MolWeight> (4,239)
188.264

>  <Cat> (4,239)
S5370

>  <Name> (4,239)
10-Hydroxydecanoic acid

>  <Target> (4,239)
Others

>  <Form> (4,239)
free base

>  <CAS> (4,239)
1679-53-4

>  <URL> (4,239)
http://selleckchem.com/products/.html

$$$$
S5386 7-Dehydrocholesterol.cdx
csChFnd80/03291913072D

 31 34  0  0  0  0  0  0  0  0999 V2000
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    6.0864    2.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3195    4.2189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6250    2.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836    2.8350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.6433    4.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0864    4.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4288    3.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8836    4.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
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 10 14  1  0  0  0  0
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 13 16  1  0  0  0  0
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 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
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 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  7 31  1  6  0  0  0
M  END
>  <Mol_ID> (4,240)
4240

>  <Formula> (4,240)
C27H44O

>  <MolWeight> (4,240)
384.63766

>  <Cat> (4,240)
S5386

>  <Name> (4,240)
7-Dehydrocholesterol

>  <Form> (4,240)
free base

>  <CAS> (4,240)
434-16-2

$$$$
S5548 7-Hydroxy-4-chromone.cdx
csChFnd80/03291913072D

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4241

>  <Formula> (4,241)
C9H6O3

>  <MolWeight> (4,241)
162.14214

>  <Cat> (4,241)
S5548

>  <Name> (4,241)
7-Hydroxy-4-chromone

>  <Target> (4,241)
Src

>  <Form> (4,241)
free base

>  <CAS> (4,241)
59887-89-7

>  <URL> (4,241)
http://selleckchem.com/products/.html

$$$$
S5564 Xylazine.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,242)
4242

>  <Formula> (4,242)
C12H16N2S

>  <MolWeight> (4,242)
220.33384

>  <Cat> (4,242)
S5564

>  <Name> (4,242)
Xylazine

>  <Target> (4,242)
Adrenergic Receptor

>  <Form> (4,242)
free base

>  <CAS> (4,242)
7361-61-7

>  <URL> (4,242)
http://selleckchem.com/products/.html

$$$$
S5568 Tocofersolan.cdx
csChFnd80/03291913072D

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A   42
n
M  END
>  <Mol_ID> (4,243)
4243

>  <Formula> (4,243)
C35H58O6R

>  <MolWeight> (4,243)
574.83142

>  <Cat> (4,243)
S5568

>  <Name> (4,243)
Tocofersolan

>  <Target> (4,243)
Others

>  <Form> (4,243)
free base

>  <CAS> (4,243)
9002-96-4

>  <URL> (4,243)
http://selleckchem.com/products/.html

$$$$
S5616 4-Methylcatechol.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (4,244)
4244

>  <Formula> (4,244)
C7H8O2

>  <MolWeight> (4,244)
124.13722

>  <Cat> (4,244)
S5616

>  <Name> (4,244)
4-Methylcatechol

>  <Target> (4,244)
Others

>  <Form> (4,244)
free base

>  <CAS> (4,244)
452-86-8

>  <URL> (4,244)
http://selleckchem.com/products/.html

$$$$
S5627 Amsacrine hydrochloride.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (4,245)
4245

>  <Formula> (4,245)
C21H20ClN3O3S

>  <MolWeight> (4,245)
429.9198

>  <Cat> (4,245)
S5627

>  <Name> (4,245)
Amsacrine hydrochloride

>  <Target> (4,245)
Others

>  <Form> (4,245)
free base

>  <CAS> (4,245)
54301-15-4

>  <URL> (4,245)
http://selleckchem.com/products/.html

$$$$
S9500 Valbenazine tosylate.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (4,246)
4246

>  <Formula> (4,246)
C38H54N2O10S2

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>  <Cat> (4,246)
S9500

>  <Name> (4,246)
Valbenazine tosylate

>  <Form> (4,246)
free base

>  <CAS> (4,246)
1639208-54-0

$$$$
S5054 Rifamycin sodium salt.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (4,247)
4247

>  <Formula> (4,247)
C37H46NNaO12

>  <MolWeight> (4,247)
719.75041

>  <Cat> (4,247)
S5054

>  <Name> (4,247)
Rifamycin sodium salt

>  <Target> (4,247)
Others

>  <CAS> (4,247)
14897-39-3

>  <URL> (4,247)
http://selleckchem.com/products/.html

$$$$
S5221 Diludine.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (4,248)
4248

>  <Formula> (4,248)
C13H19NO4

>  <MolWeight> (4,248)
253.29426

>  <Cat> (4,248)
S5221

>  <Name> (4,248)
Diludine

>  <Target> (4,248)
Others

>  <CAS> (4,248)
1149-23-1

>  <URL> (4,248)
http://selleckchem.com/products/.html

$$$$
S5391 ¦Á-Boswellic acid.cdx
csChFnd80/03291913072D

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  3  9  1  0  0  0  0
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 18 24  1  0  0  0  0
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 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (4,249)
4249

>  <Formula> (4,249)
C30H48O3

>  <MolWeight> (4,249)
456.70032

>  <Cat> (4,249)
S5391

>  <Name> (4,249)
¦Á-Boswellic acid

>  <Target> (4,249)
Others

>  <Form> (4,249)
free base

>  <CAS> (4,249)
471-66-9 

>  <URL> (4,249)
http://selleckchem.com/products/.html

$$$$
S5392 Mepivacaine.cdx
csChFnd80/03291913072D

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    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (4,250)
4250

>  <Formula> (4,250)
C15H22N2O

>  <MolWeight> (4,250)
246.34798

>  <Cat> (4,250)
S5392

>  <Name> (4,250)
Mepivacaine

>  <Target> (4,250)
Sodium Channel

>  <Form> (4,250)
free base

>  <CAS> (4,250)
96-88-8 

>  <URL> (4,250)
http://selleckchem.com/products/.html

$$$$
S5491 Lomefloxacin.cdx
csChFnd80/03291913072D

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 11 16  1  0  0  0  0
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 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
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M  END
>  <Mol_ID> (4,251)
4251

>  <Formula> (4,251)
C17H19F2N3O3

>  <MolWeight> (4,251)
351.3478664

>  <Cat> (4,251)
S5491

>  <Name> (4,251)
Lomefloxacin

>  <Target> (4,251)
Bacterial

>  <Form> (4,251)
free base

>  <CAS> (4,251)
98079-51-7

>  <URL> (4,251)
http://selleckchem.com/products/.html

$$$$
S5505 2'-deoxyuridine.cdx
csChFnd80/03291913072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.9326    3.3102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,252)
4252

>  <Formula> (4,252)
C9H12N2O5

>  <MolWeight> (4,252)
228.20198

>  <Cat> (4,252)
S5505

>  <Name> (4,252)
2'-deoxyuridine

>  <Target> (4,252)
kinase

>  <CAS> (4,252)
951-78-0

>  <URL> (4,252)
http://selleckchem.com/products/.html

$$$$
S5507 Trimebutine maleate.cdx
csChFnd80/03291913072D

 36 36  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3995    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7995    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,253)
4253

>  <Formula> (4,253)
C26H33NO9

>  <MolWeight> (4,253)
503.54152

>  <Cat> (4,253)
S5507

>  <Name> (4,253)
Trimebutine maleate

>  <Target> (4,253)
Lamin A Splicing

>  <CAS> (4,253)
34140-59-5

>  <URL> (4,253)
http://selleckchem.com/products/.html

$$$$
S5539 Olprinone.cdx
csChFnd80/03291913072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.0801    2.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,254)
4254

>  <Formula> (4,254)
C14H10N4O

>  <MolWeight> (4,254)
250.2554

>  <Cat> (4,254)
S5539

>  <Name> (4,254)
Olprinone

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Phosphodiesterase (PDE)

>  <Form> (4,254)
free base

>  <CAS> (4,254)
106730-54-5

>  <URL> (4,254)
http://selleckchem.com/products/.html

$$$$
S5640 Ethyl caffeate.cdx
csChFnd80/03291913072D

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Ethyl caffeate

>  <Target> (4,255)
Cox-2, iNOS, NOS II, and PGE2

>  <CAS> (4,255)
102-37-4

>  <URL> (4,255)
http://selleckchem.com/products/.html

$$$$
S5700 Phthalylsulfathiazole.cdx
csChFnd80/03291913072D

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>  <Name> (4,256)
Phthalylsulfathiazole

>  <Target> (4,256)
Bacterial

>  <Form> (4,256)
free base

>  <CAS> (4,256)
85-73-4

>  <URL> (4,256)
http://selleckchem.com/products/.html

$$$$
S9501 Pedunculoside.cdx
csChFnd80/03291913072D

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>  <Cat> (4,257)
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Pedunculoside

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free base

>  <CAS> (4,257)
42719-32-4

$$$$
ÐÂ½¨ CS ChemDraw Drawing.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,258)
4258

>  <Formula> (4,258)
C127H203N45O39S3

>  <MolWeight> (4,258)
3080.44382

>  <Cat> (4,258)
P1087

>  <Name> (4,258)
Carperitide Acetate

>  <Target> (4,258)
Others

>  <Form> (4,258)
free base

>  <CAS> (4,258)
89213-87-6

>  <URL> (4,258)
http://selleckchem.com/products/.html

$$$$
S5280 Dimemorfan phosphate.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,259)
4259

>  <Formula> (4,259)
C18H28NO4P

>  <MolWeight> (4,259)
353.392981

>  <Cat> (4,259)
S5280

>  <Name> (4,259)
Dimemorfan phosphate

>  <Target> (4,259)
ER-alpha

>  <CAS> (4,259)
36304-84-4

>  <URL> (4,259)
http://selleckchem.com/products/.html

$$$$
S5287 Tiletamine Hydrochloride.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,260)
4260

>  <Formula> (4,260)
C12H18ClNOS

>  <MolWeight> (4,260)
259.79542

>  <Cat> (4,260)
S5287

>  <Name> (4,260)
Tiletamine Hydrochloride

>  <Target> (4,260)
ER-alpha

>  <CAS> (4,260)
14176-50-2

>  <URL> (4,260)
http://selleckchem.com/products/.html

$$$$
S5288 Estropipate.cdx
csChFnd80/03291913072D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,261)
4261

>  <Formula> (4,261)
C22H32N2O5S

>  <MolWeight> (4,261)
436.56488

>  <Cat> (4,261)
S5288

>  <Name> (4,261)
Estropipate

>  <Target> (4,261)
Estrogen Receptor/ERR

>  <CAS> (4,261)
7280-37-7

>  <URL> (4,261)
http://selleckchem.com/products/.html

$$$$
S5303 N-Acetyl-DL-phenylalanine.cdx
csChFnd80/03291913072D

 15 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,262)
4262

>  <Formula> (4,262)
C11H13NO3

>  <MolWeight> (4,262)
207.22582

>  <Cat> (4,262)
S5303

>  <Name> (4,262)
N-Acetyl-DL-phenylalanine

>  <Synonyms> (4,262)
"2-acetamido-3-phenylpropanoic acid
Ac-DL-Phe-OH
N-acetylphenylalanine
N-acetylphenylalanine, (D)-

>  <Target> (4,262)
Others

>  <CAS> (4,262)
2901-75-9

>  <URL> (4,262)
http://selleckchem.com/products/.html

$$$$
S5395 Phenolphthalein.cdx
csChFnd80/03291913072D

 24 27  0  0  0  0  0  0  0  0999 V2000
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    3.9817    2.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892    3.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1809    5.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708    2.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590    7.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    7.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4130    1.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    2.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3929    4.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1810    2.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945    8.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205    1.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    2.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6013    2.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
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 13 20  2  0  0  0  0
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 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (4,263)
4263

>  <Formula> (4,263)
C20H14O4

>  <MolWeight> (4,263)
318.32276

>  <Cat> (4,263)
S5395

>  <Name> (4,263)
Phenolphthalein

>  <Target> (4,263)
Fluorescent Dyes/Probes

>  <Form> (4,263)
free base

>  <CAS> (4,263)
28376

>  <URL> (4,263)
http://selleckchem.com/products/.html

$$$$
S5396 4'-Hydroxypropiophenone.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
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  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (4,264)
4264

>  <Formula> (4,264)
C9H10O2

>  <MolWeight> (4,264)
150.1745

>  <Cat> (4,264)
S5396

>  <Name> (4,264)
4'-Hydroxypropiophenone

>  <Target> (4,264)
APE1

>  <Form> (4,264)
free base

>  <CAS> (4,264)
70-70-2 

>  <URL> (4,264)
http://selleckchem.com/products/.html

$$$$
S5397 Chlorhexidine.cdx
csChFnd80/03291913072D

 34 35  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0363    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2487    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 10  2  0  0  0  0
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 10 12  1  0  0  0  0
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 19 20  1  0  0  0  0
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 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (4,265)
4265

>  <Formula> (4,265)
C22H30Cl2N10

>  <MolWeight> (4,265)
505.4466

>  <Cat> (4,265)
S5397

>  <Name> (4,265)
Chlorhexidine

>  <Target> (4,265)
Bacterial

>  <Form> (4,265)
free base

>  <CAS> (4,265)
55-56-1

>  <URL> (4,265)
http://selleckchem.com/products/.html

$$$$
S5398 Nefazodone hydrochloride.cdx
csChFnd80/03291913072D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.2745    9.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4269    8.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510   10.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591   10.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7975    7.8171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3905    7.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4923    9.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8362   11.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6875    5.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8840    9.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343   10.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    8.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (4,266)
4266

>  <Formula> (4,266)
C25H33Cl2N5O2

>  <MolWeight> (4,266)
506.46782

>  <Cat> (4,266)
S5398

>  <Name> (4,266)
Nefazodone hydrochloride

>  <Target> (4,266)
5-HT Receptor

>  <Form> (4,266)
free base

>  <CAS> (4,266)
82752-99-6

>  <URL> (4,266)
http://selleckchem.com/products/.html

$$$$
S5477 Gefarnate.cdx
csChFnd80/03291913072D

 29 28  0  0  0  0  0  0  0  0999 V2000
   15.7652    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1334    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,267)
4267

>  <Formula> (4,267)
C27H44O2

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35700-23-3

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54-36-4

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http://selleckchem.com/products/.html

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116714-46-6

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http://selleckchem.com/products/.html

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S5488 Fluorescein.cdx
csChFnd80/03291913072D

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Fluorescein

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Fluorescent Dyes/Probes

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free base

>  <CAS> (4,275)
153954

>  <URL> (4,275)
http://selleckchem.com/products/.html
http://selleckchem.com/products/.html

$$$$
S3623 Ceftibuten (dihydrate).cdx
csChFnd80/03291913072D

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4276

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S3623

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Ceftibuten (dihydrate)

>  <Synonyms> (4,276)
Sch-39720 dihydrate

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Anti-infection

>  <CAS> (4,276)
118081-34-8

>  <URL> (4,276)
http://selleckchem.com/products/.html

$$$$
S5387 D-Tagatose.cdx
csChFnd80/03291913072D

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D-Tagatose

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free base

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87-81-0 

>  <URL> (4,277)
http://selleckchem.com/products/.html

$$$$
S5546 Sulfacetamide.cdx
csChFnd80/03291913072D

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Sulfacetamide

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Bacterial

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free base

>  <CAS> (4,278)
144-80-9

>  <URL> (4,278)
http://selleckchem.com/products/.html

$$$$
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csChFnd80/03291913072D

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   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
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  7  9  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
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M  END
>  <Mol_ID> (4,279)
4279

>  <Formula> (4,279)
C18H18O5

>  <MolWeight> (4,279)
314.33252

>  <Cat> (4,279)
S5600

>  <Name> (4,279)
Flavokawain A

>  <Target> (4,279)
ABCG2

>  <Form> (4,279)
free base

>  <CAS> (4,279)
3420-72-2

>  <URL> (4,279)
http://selleckchem.com/products/.html

$$$$
S5602 Gallocyanine.cdx
csChFnd80/03291913072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.6567    3.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567    2.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8638    4.4291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8638    1.6492    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.4362    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291    3.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    5.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0534    3.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0534    2.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2291    6.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4941    3.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4941    2.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9216    2.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (4,280)
4280

>  <Formula> (4,280)
C15H13ClN2O5

>  <MolWeight> (4,280)
336.72712

>  <Cat> (4,280)
S5602

>  <Name> (4,280)
Gallocyanine

>  <Target> (4,280)
Others

>  <Form> (4,280)
free base

>  <CAS> (4,280)
1562-85-2

>  <URL> (4,280)
http://selleckchem.com/products/.html

$$$$
S5603 5-Bromocytosine.cdx
csChFnd80/03291913072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4300    2.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    2.0988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    4.2095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012    0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8183    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6268    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075    0.0095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8392    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (4,281)
4281

>  <Formula> (4,281)
C4H4BrN3O

>  <MolWeight> (4,281)
189.99806

>  <Cat> (4,281)
S5603

>  <Name> (4,281)
5-Bromocytosine

>  <Target> (4,281)
XDH

>  <Form> (4,281)
free base

>  <CAS> (4,281)
2240-25-7

>  <URL> (4,281)
http://selleckchem.com/products/.html

$$$$
S5605 Tos-Arg-OMe.HCl.cdx
csChFnd80/03291913072D

 24 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    4.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    1.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,282)
4282

>  <Formula> (4,282)
C14H23ClN4O4S

>  <MolWeight> (4,282)
378.87482

>  <Cat> (4,282)
S5605

>  <Name> (4,282)
Tos-Arg-OMe.HCl

>  <Target> (4,282)
Others

>  <Form> (4,282)
free base

>  <CAS> (4,282)
1784-03-8

>  <URL> (4,282)
http://selleckchem.com/products/.html

$$$$
S5606 Sulfamide.cdx
csChFnd80/03291913072D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
M  END
>  <Mol_ID> (4,283)
4283

>  <Formula> (4,283)
H4N2O2S

>  <MolWeight> (4,283)
96.10896

>  <Cat> (4,283)
S5606

>  <Name> (4,283)
Sulfamide

>  <Target> (4,283)
CA6

>  <Form> (4,283)
free base

>  <CAS> (4,283)
7803-58-9

>  <URL> (4,283)
http://selleckchem.com/products/.html

$$$$
S5607 4,4prime-Bis(4-aminophenoxy)biphenyl.cdx
csChFnd80/03291913072D

 28 31  0  0  0  0  0  0  0  0999 V2000
    8.4005    4.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0005    4.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0976    3.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0976    6.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2973    6.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2973    3.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5039    3.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5039    6.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8973    6.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2132    4.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7165    3.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6132    2.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,284)
4284

>  <Formula> (4,284)
C24H20N2O2

>  <MolWeight> (4,284)
368.4278

>  <Cat> (4,284)
S5607

>  <Name> (4,284)
4,4prime-Bis(4-aminophenoxy)biphenyl

>  <Target> (4,284)
Others

>  <Form> (4,284)
free base

>  <CAS> (4,284)
13080-85-8

>  <URL> (4,284)
http://selleckchem.com/products/.html

$$$$
S5609 Chicago Sky Blue 6B.cdx
csChFnd80/03291913072D

 64 65  0  0  0  0  0  0  0  0999 V2000
    5.0123    2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0123    4.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,285)
4285

>  <Formula> (4,285)
C34H24N6Na4O16S4

>  <MolWeight> (4,285)
992.80404

>  <Cat> (4,285)
S5609

>  <Name> (4,285)
Chicago Sky Blue 6B

>  <Target> (4,285)
Others

>  <Form> (4,285)
free base

>  <CAS> (4,285)
259444

>  <URL> (4,285)
http://selleckchem.com/products/.html

$$$$
S5610 Indole-3-acetamide.cdx
csChFnd80/03291913072D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4293    2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    0.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2051    2.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2316    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5673    1.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591    3.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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M  END
>  <Mol_ID> (4,286)
4286

>  <Formula> (4,286)
C10H10N2O

>  <MolWeight> (4,286)
174.1992

>  <Cat> (4,286)
S5610

>  <Name> (4,286)
Indole-3-acetamide

>  <Target> (4,286)
Others

>  <Form> (4,286)
free base

>  <CAS> (4,286)
879-37-8

>  <URL> (4,286)
http://selleckchem.com/products/.html

$$$$
S5706 Edetate Trisodium.cdx
csChFnd80/03291913072D

 23 19  0  0  0  0  0  0  0  0999 V2000
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   10.9387    3.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7102    5.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2962    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4925    6.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0891    3.4906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3636    3.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1350    5.6370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1043    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (4,287)
4287

>  <Formula> (4,287)
C10H13N2Na3O8

>  <MolWeight> (4,287)
358.18813

>  <Cat> (4,287)
S5706

>  <Name> (4,287)
Edetate Trisodium

>  <Target> (4,287)
Others

>  <Form> (4,287)
free base

>  <CAS> (4,287)
150-38-9 

>  <URL> (4,287)
http://selleckchem.com/products/.html

$$$$
S5478 Dantrolene sodium.cdx
csChFnd80/03291913072D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0763    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664    3.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3513    3.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2239    5.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2876    4.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5892    5.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6743    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5535    5.6036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    1.3848    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.9391    5.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9365    6.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (4,288)
4288

>  <Formula> (4,288)
C14H9N4NaO5

>  <MolWeight> (4,288)
336.23483

>  <Cat> (4,288)
S5478

>  <Name> (4,288)
Dantrolene sodium

>  <Synonyms> (4,288)
"sodium;3-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5-oxo-4H-imidazol-2-olate
DANTROLENE S

>  <Target> (4,288)
calcium channel

>  <Form> (4,288)
free base

>  <CAS> (4,288)
14663-23-1

>  <URL> (4,288)
http://selleckchem.com/products/.html

$$$$
S5503 O-Acetyl-L-carnitine hydrochloride.cdx
csChFnd80/03291913072D

 15 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,289)
4289

>  <Formula> (4,289)
C9H18ClNO4

>  <MolWeight> (4,289)
239.69652

>  <Cat> (4,289)
S5503

>  <Name> (4,289)
O-Acetyl-L-carnitine hydrochloride

>  <Target> (4,289)
Others

>  <CAS> (4,289)
5080-50-2

>  <URL> (4,289)
http://selleckchem.com/products/.html

$$$$
S5617 Myristic Acid.cdx
csChFnd80/03291913072D

 16 15  0  0  0  0  0  0  0  0999 V2000
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,290)
4290

>  <Formula> (4,290)
C14H28O2

>  <MolWeight> (4,290)
228.37092

>  <Cat> (4,290)
S5617

>  <Name> (4,290)
Myristic Acid

>  <Form> (4,290)
free base

>  <CAS> (4,290)
544-63-8

$$$$
S5637 Cefotiam Hexetil Hydrochloride.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,291)
4291

>  <Formula> (4,291)
C27H39Cl2N9O7S3

>  <MolWeight> (4,291)
768.75566

>  <Cat> (4,291)
S5637

>  <Name> (4,291)
Cefotiam Hexetil Hydrochloride

>  <Target> (4,291)
Others

>  <Form> (4,291)
free base

>  <CAS> (4,291)
95789-30-3

>  <URL> (4,291)
http://selleckchem.com/products/.html

$$$$
S5638 Cefozopran hydrochloride.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,292)
4292

>  <Formula> (4,292)
C19H18ClN9O5S2

>  <MolWeight> (4,292)
551.98652

>  <Cat> (4,292)
S5638

>  <Name> (4,292)
Cefozopran hydrochloride

>  <Target> (4,292)
Others

>  <Form> (4,292)
free base

>  <CAS> (4,292)
113981-44-5

>  <URL> (4,292)
http://selleckchem.com/products/.html

$$$$
S5641 Rhodamine B.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,293)
4293

>  <Formula> (4,293)
C28H31ClN2O3

>  <MolWeight> (4,293)
479.01034

>  <Cat> (4,293)
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>  <Name> (4,293)
Rhodamine B

>  <Target> (4,293)
Others

>  <CAS> (4,293)
81-88-9

>  <URL> (4,293)
http://selleckchem.com/products/.html

$$$$
S5644 Ceftriaxone Sodium.cdx
csChFnd80/03291913072D

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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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 30 31  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
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 33 37  1  0  0  0  0
 28 35  1  0  0  0  0
 25 26  1  0  0  0  0
  8 25  1  6  0  0  0
  7 38  1  1  0  0  0
M  END
>  <Mol_ID> (4,294)
4294

>  <Formula> (4,294)
C18H16N8Na2O7S3

>  <MolWeight> (4,294)
598.54358

>  <Cat> (4,294)
S5644

>  <Name> (4,294)
Ceftriaxone Sodium

>  <Target> (4,294)
Others

>  <Form> (4,294)
free base

>  <CAS> (4,294)
74578-69-1

>  <URL> (4,294)
http://selleckchem.com/products/.html

$$$$
S5650 Sodium Hyaluronate.cdx
csChFnd80/03291913072D

 30 29  0  0  0  0  0  0  0  0999 V2000
    5.8982    4.1944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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A   30
n
M  END
>  <Mol_ID> (4,295)
4295

>  <Formula> (4,295)
C14H20NNaO11R

>  <MolWeight> (4,295)
401.29847

>  <Cat> (4,295)
S5650

>  <Name> (4,295)
Sodium Hyaluronate

>  <Target> (4,295)
Others

>  <Form> (4,295)
free base

>  <CAS> (4,295)
9067-32-7

>  <URL> (4,295)
http://selleckchem.com/products/.html

$$$$
S9046 Berberine.cdx
csChFnd80/03291913072D

 25 29  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (4,296)
4296

>  <Formula> (4,296)
C20H18NO4+

>  <MolWeight> (4,296)
336.36122

>  <Cat> (4,296)
S9046

>  <Name> (4,296)
Berberine

>  <Form> (4,296)
free base

>  <CAS> (4,296)
2086-83-1

$$$$
S9027 Corynoxine.cdx
csChFnd80/03291913072D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.4653    7.2368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 11  4  1  0  0  0  0
 16  4  2  0  0  0  0
 13  5  1  0  0  0  0
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 14  7  1  0  0  0  0
 10  8  2  0  0  0  0
 20  8  1  0  0  0  0
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M  END
>  <Mol_ID> (4,297)
4297

>  <Formula> (4,297)
C22H28N2O4

>  <MolWeight> (4,297)
384.46872

>  <Cat> (4,297)
S9027

>  <Name> (4,297)
Corynoxine

>  <Form> (4,297)
free base

>  <CAS> (4,297)
6877-32-3

$$$$
S9037 Tenacissoside H.cdx
csChFnd80/03291913072D

 59 65  0  0  0  0  0  0  0  0999 V2000
   10.9152    9.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,298)
4298

>  <Formula> (4,298)
C42H66O14

>  <MolWeight> (4,298)
794.96504

>  <Cat> (4,298)
S9037

>  <Name> (4,298)
Tenacissoside H

>  <Form> (4,298)
free base

>  <CAS> (4,298)
191729-45-0

$$$$
S9038 Calycosin.cdx
csChFnd80/03291913072D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,299)
4299

>  <Formula> (4,299)
C16H12O5

>  <MolWeight> (4,299)
284.26348

>  <Cat> (4,299)
S9038

>  <Name> (4,299)
Calycosin

>  <Form> (4,299)
free base

>  <CAS> (4,299)
20575-57-9

$$$$
S9041 Corosolic acid.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,300)
4300

>  <Formula> (4,300)
C30H48O4

>  <MolWeight> (4,300)
472.69972

>  <Cat> (4,300)
S9041

>  <Name> (4,300)
Corosolic acid

>  <Form> (4,300)
free base

>  <CAS> (4,300)
4547-24-4

$$$$
S5653 Indigo carmine.cdx
csChFnd80/03291913072D

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Indigo carmine

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free base

>  <CAS> (4,301)
860-22-0

>  <URL> (4,301)
http://selleckchem.com/products/.html

$$$$
S5704 Myclobutanil.cdx
csChFnd80/03291913072D

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S5704

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Myclobutanil

>  <Target> (4,302)
Fungal

>  <Form> (4,302)
free base

>  <CAS> (4,302)
88671-89-0

>  <URL> (4,302)
http://selleckchem.com/products/.html

$$$$
S5710 Ambroxol.cdx
csChFnd80/03291913072D

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Ambroxol

>  <Target> (4,303)
Others

>  <CAS> (4,303)
18683-91-5

>  <URL> (4,303)
http://selleckchem.com/products/.html

$$$$
S9024 AKBA.cdx
csChFnd80/03291913072D

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AKBA

>  <CAS> (4,304)
67416-61-9

$$$$
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M  END
>  <Mol_ID> (4,309)
4309

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C16H10O7

>  <MolWeight> (4,309)
314.2464

>  <Cat> (4,309)
S9042

>  <Name> (4,309)
Wedelolactone

>  <Form> (4,309)
free base

>  <CAS> (4,309)
524-12-9

$$$$
S9044 Ginsenoside F2.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,310)
4310

>  <Formula> (4,310)
C42H72O13

>  <MolWeight> (4,310)
785.01328

>  <Cat> (4,310)
S9044

>  <Name> (4,310)
Ginsenoside F2

>  <Form> (4,310)
free base

>  <CAS> (4,310)
62025-49-4

$$$$
S9008 20-Deoxyingenol.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,311)
4311

>  <Formula> (4,311)
C20H28O4

>  <MolWeight> (4,311)
332.43392

>  <Cat> (4,311)
S9008

>  <Name> (4,311)
20-Deoxyingenol

>  <Form> (4,311)
free base

>  <CAS> (4,311)
54706-99-9

$$$$
S9009 23-Hydroxybetulinic acid.cdx
csChFnd80/03291913072D

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23-Hydroxybetulinic acid

>  <Form> (4,312)
free base

>  <CAS> (4,312)
85999-40-2

$$$$
S9010 Bevirimat.cdx
csChFnd80/03291913072D

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S9010

>  <Name> (4,313)
Bevirimat

>  <Form> (4,313)
free base

>  <CAS> (4,313)
174022-42-5

$$$$
S9012 Khasianine.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (4,314)
4314

>  <Formula> (4,314)
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>  <MolWeight> (4,314)
721.91762

>  <Cat> (4,314)
S9012

>  <Name> (4,314)
Khasianine

>  <Form> (4,314)
free base

>  <CAS> (4,314)
32449-98-2

$$$$
S9013 Paulownin.cdx
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13040-46-5

$$$$
S9017 Columbianadin.cdx
csChFnd80/03291913072D

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free base

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5058-13-9

$$$$
S9018 Luteoloside.cdx
csChFnd80/03291913072D

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C21H20O11

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448.3769

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Luteoloside

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free base

>  <CAS> (4,317)
1268798

$$$$
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csChFnd80/03291913072D

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C30H46O5

>  <MolWeight> (4,318)
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>  <Cat> (4,318)
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Quillaic acid

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free base

>  <CAS> (4,318)
631-01-6

$$$$
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csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,319)
4319

>  <Formula> (4,319)
C42H72O13

>  <MolWeight> (4,319)
785.01328

>  <Cat> (4,319)
S9021

>  <Name> (4,319)
(20R)Ginsenoside Rg3

>  <Form> (4,319)
free base

>  <CAS> (4,319)
38243-03-7

$$$$
S9022 20S-Ginsenoside Rg3.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,320)
4320

>  <Formula> (4,320)
C42H72O13

>  <MolWeight> (4,320)
785.01328

>  <Cat> (4,320)
S9022

>  <Name> (4,320)
20S-Ginsenoside Rg3

>  <Form> (4,320)
free base

>  <CAS> (4,320)
14197-60-5

$$$$
S9040 Maslinic acid.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,321)
4321

>  <Formula> (4,321)
C30H48O4

>  <MolWeight> (4,321)
472.69972

>  <Cat> (4,321)
S9040

>  <Name> (4,321)
Maslinic acid

>  <Form> (4,321)
free base

>  <CAS> (4,321)
4373-41-5

$$$$
S5663 Minaprine dihydrochloride.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,322)
4322

>  <Formula> (4,322)
C17H24Cl2N4O

>  <MolWeight> (4,322)
371.30466

>  <Cat> (4,322)
S5663

>  <Name> (4,322)
Minaprine dihydrochloride

>  <Target> (4,322)
Others

>  <Form> (4,322)
free base

>  <CAS> (4,322)
25905-77-5

>  <URL> (4,322)
http://selleckchem.com/products/.html

$$$$
S5668 Chlorindione.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (4,323)
4323

>  <Formula> (4,323)
C15H9ClO2

>  <MolWeight> (4,323)
256.68376

>  <Cat> (4,323)
S5668

>  <Name> (4,323)
Chlorindione

>  <Target> (4,323)
Others

>  <Form> (4,323)
free base

>  <CAS> (4,323)
1146-99-2

>  <URL> (4,323)
http://selleckchem.com/products/.html

$$$$
S5625 Ammonium lactate.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,324)
4324

>  <Formula> (4,324)
C3H9NO3

>  <MolWeight> (4,324)
107.10846

>  <Cat> (4,324)
S5625

>  <Name> (4,324)
Ammonium lactate

>  <Target> (4,324)
Nucleoprotein (Rift valley fever virus (STRA

>  <Form> (4,324)
free base

>  <CAS> (4,324)
515-98-0

>  <URL> (4,324)
http://selleckchem.com/products/.html

$$$$
S5680 (-)-Verbenone.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,325)
4325

>  <Formula> (4,325)
C10H14O

>  <MolWeight> (4,325)
150.21756

>  <Cat> (4,325)
S5680

>  <Name> (4,325)
(-)-Verbenone

>  <Target> (4,325)
Others

>  <Form> (4,325)
free base

>  <CAS> (4,325)
1196-01-6

>  <URL> (4,325)
http://selleckchem.com/products/.html

$$$$
S9357 Phenylacetaldehyde.cdx
csChFnd80/03291913072D

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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,326)
4326

>  <Formula> (4,326)
C8H8O

>  <MolWeight> (4,326)
120.14852

>  <Cat> (4,326)
S9357

>  <Name> (4,326)
Phenylacetaldehyde

>  <Form> (4,326)
free base

>  <CAS> (4,326)
122-78-1

$$$$
S5724 Dichlorophene.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (4,327)
4327

>  <Formula> (4,327)
C13H10Cl2O2

>  <MolWeight> (4,327)
269.1233

>  <Cat> (4,327)
S5724

>  <Name> (4,327)
Dichlorophene

>  <Target> (4,327)
VDR

>  <Form> (4,327)
free base

>  <CAS> (4,327)
97-23-4

>  <URL> (4,327)
http://selleckchem.com/products/.html

$$$$
S5731 Glyceryl tridecanoate.cdx
csChFnd80/03291913072D

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 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (4,328)
4328

>  <Formula> (4,328)
C33H62O6

>  <MolWeight> (4,328)
554.84178

>  <Cat> (4,328)
S5731

>  <Name> (4,328)
Glyceryl tridecanoate

>  <Target> (4,328)
Others

>  <Form> (4,328)
free base

>  <CAS> (4,328)
621-71-6

>  <URL> (4,328)
http://selleckchem.com/products/.html

$$$$
S5732 Sebacic acid.cdx
csChFnd80/03291913072D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (4,329)
4329

>  <Formula> (4,329)
C10H18O4

>  <MolWeight> (4,329)
202.24752

>  <Cat> (4,329)
S5732

>  <Name> (4,329)
Sebacic acid

>  <Target> (4,329)
Others

>  <Form> (4,329)
free base

>  <CAS> (4,329)
111-20-6

>  <URL> (4,329)
http://selleckchem.com/products/.html

$$$$
S5733 Stearic acid.cdx
csChFnd80/03291913072D

 20 19  0  0  0  0  0  0  0  0999 V2000
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (4,330)
4330

>  <Formula> (4,330)
C18H36O2

>  <MolWeight> (4,330)
284.47724

>  <Cat> (4,330)
S5733

>  <Name> (4,330)
Stearic acid

>  <Target> (4,330)
NF-kB

>  <Form> (4,330)
free base

>  <CAS> (4,330)
21128

>  <URL> (4,330)
http://selleckchem.com/products/.html

$$$$
S9328 5,6,7-Trimethoxyflavone.cdx
csChFnd80/03291913072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
>  <Mol_ID> (4,331)
4331

>  <Formula> (4,331)
C18H16O5

>  <MolWeight> (4,331)
312.31664

>  <Cat> (4,331)
S9328

>  <Name> (4,331)
5,6,7-Trimethoxyflavone

>  <Form> (4,331)
free base

>  <CAS> (4,331)
973-67-1

$$$$
S9339 S-(-)-Cotinine.cdx
csChFnd80/03291913072D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.6814    2.1911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8309    2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    1.3827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    3.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224    3.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085    0.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9379    2.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4872    3.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    3.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    0.8566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2622    1.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (4,332)
4332

>  <Formula> (4,332)
C10H12N2O

>  <MolWeight> (4,332)
176.21508

>  <Cat> (4,332)
S9339

>  <Name> (4,332)
S-(-)-Cotinine

>  <Form> (4,332)
free base

>  <CAS> (4,332)
486-56-6

$$$$
S9341 3,4-Dimethoxycinnamic acid.cdx
csChFnd80/03291913072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  7 12  1  0  0  0  0
 14 15  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (4,333)
4333

>  <Formula> (4,333)
C11H12O4

>  <MolWeight> (4,333)
208.21058

>  <Cat> (4,333)
S9341

>  <Name> (4,333)
3,4-Dimethoxycinnamic acid

>  <Form> (4,333)
free base

>  <CAS> (4,333)
2316-26-9

$$$$
S9342 1,4-Naphthoquinone.cdx
csChFnd80/03291913072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4236    3.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    4.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    4.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    3.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    5.6043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (4,334)
4334

>  <Formula> (4,334)
C10H6O2

>  <MolWeight> (4,334)
158.15344

>  <Cat> (4,334)
S9342

>  <Name> (4,334)
1,4-Naphthoquinone

>  <Form> (4,334)
free base

>  <CAS> (4,334)
130-15-4

$$$$
S9344 DL-Methionine.cdx
csChFnd80/03291913072D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (4,335)
4335

>  <Formula> (4,335)
C5H11NO2S

>  <MolWeight> (4,335)
149.21134

>  <Cat> (4,335)
S9344

>  <Name> (4,335)
DL-Methionine

>  <Form> (4,335)
free base

>  <CAS> (4,335)
59-51-8

$$$$
S9349 D-(+)-Raffinose pentahydrate.cdx
csChFnd80/03291913072D

 39 36  0  0  0  0  0  0  0  0999 V2000
   10.8472    5.6540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8604    4.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5129    6.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1616    5.5217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4549    5.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6575    3.5443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7196    7.7227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7410    6.8376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8731    4.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6054    6.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563    4.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6658    2.1214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8386    9.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1068    7.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755    3.5359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4646    1.3999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8848    1.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1061    9.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    4.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4778    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545    3.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    1.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    4.2048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6195    5.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    3.4969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3987    6.2577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2078    4.1889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4425    2.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    5.5628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3855    7.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    3.4775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    8.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   11.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365   11.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365   10.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365   10.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365   10.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  6  2  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  6  0  0  0
  7  8  1  0  0  0  0
  8 14  1  1  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  6  0  0  0
 13 18  1  0  0  0  0
 15 19  1  1  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  6  0  0  0
 24 22  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
 27 31  1  1  0  0  0
 28 32  1  1  0  0  0
 28 30  1  0  0  0  0
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (4,336)
4336

>  <Formula> (4,336)
C18H42O21

>  <MolWeight> (4,336)
594.51348

>  <Cat> (4,336)
S9349

>  <Name> (4,336)
D-(+)-Raffinose pentahydrate

>  <Form> (4,336)
free base

>  <CAS> (4,336)
17629-30-0

$$$$
S9351 2'-Deoxyadenosine monohydrate.cdx
csChFnd80/03291913072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.8967    5.3793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282    5.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    4.0479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0738    6.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282    7.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406    5.1120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    7.6446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406    7.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6531    5.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.2152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4641    1.7826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6531    7.2120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406    9.3120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    0.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3186    2.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  1  0  0  0
 12 13  1  0  0  0  0
 13 17  1  6  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (4,337)
4337

>  <Formula> (4,337)
C10H15N5O4

>  <MolWeight> (4,337)
269.2572

>  <Cat> (4,337)
S9351

>  <Name> (4,337)
2'-Deoxyadenosine monohydrate

>  <Form> (4,337)
free base

>  <CAS> (4,337)
16373-93-6

$$$$
S9353 L-serine.cdx
csChFnd80/03291913072D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4165    1.4032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6280    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462    1.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    3.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (4,338)
4338

>  <Formula> (4,338)
C3H7NO3

>  <MolWeight> (4,338)
105.09258

>  <Cat> (4,338)
S9353

>  <Name> (4,338)
L-serine

>  <Form> (4,338)
free base

>  <CAS> (4,338)
56-45-1

$$$$
S9359 Anthraquinone-2-carboxylic Acid.cdx
csChFnd80/03291913072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8412    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363    3.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    5.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    3.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    4.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069    3.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    3.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    5.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (4,339)
4339

>  <Formula> (4,339)
C15H8O4

>  <MolWeight> (4,339)
252.22162

>  <Cat> (4,339)
S9359

>  <Name> (4,339)
Anthraquinone-2-carboxylic Acid

>  <Form> (4,339)
free base

>  <CAS> (4,339)
117-78-2

$$$$
S9373 Neryl acetate.cdx
csChFnd80/03291913072D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0639    2.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    4.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    0.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    2.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6960    0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    4.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (4,340)
4340

>  <Formula> (4,340)
C12H20O2

>  <MolWeight> (4,340)
196.286

>  <Cat> (4,340)
S9373

>  <Name> (4,340)
Neryl acetate

>  <Form> (4,340)
free base

>  <CAS> (4,340)
141-12-8

$$$$
S9375 2'-Hydroxyacetophenone.cdx
csChFnd80/03291913072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  2 10  1  0  0  0  0
M  END
>  <Mol_ID> (4,341)
4341

>  <Formula> (4,341)
C8H8O2

>  <MolWeight> (4,341)
136.14792

>  <Cat> (4,341)
S9375

>  <Name> (4,341)
2'-Hydroxyacetophenone

>  <Form> (4,341)
free base

>  <CAS> (4,341)
118-93-4

$$$$
S9376 Benzylacetone.cdx
csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4385    2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    2.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    2.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2838    2.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    4.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (4,342)
4342

>  <Formula> (4,342)
C10H12O

>  <MolWeight> (4,342)
148.20168

>  <Cat> (4,342)
S9376

>  <Name> (4,342)
Benzylacetone

>  <Form> (4,342)
free base

>  <CAS> (4,342)
2550-26-7

$$$$
S9377 Eugenyl acetate.cdx
csChFnd80/03291913072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6461    2.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    2.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0441    2.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    0.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466    4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0441    4.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    4.1944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,343)
4343

>  <Formula> (4,343)
C12H14O3

>  <MolWeight> (4,343)
206.23776

>  <Cat> (4,343)
S9377

>  <Name> (4,343)
Eugenyl acetate

>  <Form> (4,343)
free base

>  <CAS> (4,343)
93-28-7

$$$$
S9379 Dihydrocoumarin.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (4,344)
4344

>  <Formula> (4,344)
C9H8O2

>  <MolWeight> (4,344)
148.15862

>  <Cat> (4,344)
S9379

>  <Name> (4,344)
Dihydrocoumarin

>  <Form> (4,344)
free base

>  <CAS> (4,344)
119-84-6

$$$$
S9381 5-Methyl furfural.cdx
csChFnd80/03291913072D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,345)
4345

>  <Formula> (4,345)
C6H6O2

>  <MolWeight> (4,345)
110.11064

>  <Cat> (4,345)
S9381

>  <Name> (4,345)
5-Methyl furfural

>  <Target> (4,345)
Others

>  <Form> (4,345)
free base

>  <CAS> (4,345)
620-02-0

$$$$
S5723 Carvedilol EP IMpurity E.cdx
csChFnd80/03291913072D

 13 12  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (4,346)
4346

>  <Formula> (4,346)
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>  <MolWeight> (4,346)
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>  <Cat> (4,346)
S5723

>  <Name> (4,346)
Carvedilol EP IMpurity E

>  <Target> (4,346)
Others

>  <Form> (4,346)
free base

>  <CAS> (4,346)
64464-07-9

>  <URL> (4,346)
http://selleckchem.com/products/.html

$$$$
S5725 Pempidine.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,347)
4347

>  <Formula> (4,347)
C10H21N

>  <MolWeight> (4,347)
155.28044

>  <Cat> (4,347)
S5725

>  <Name> (4,347)
Pempidine

>  <Target> (4,347)
Others

>  <Form> (4,347)
free base

>  <CAS> (4,347)
79-55-0 

>  <URL> (4,347)
http://selleckchem.com/products/.html

$$$$
S5729 Fosfosal.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (4,348)
4348

>  <Formula> (4,348)
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>  <MolWeight> (4,348)
218.100641

>  <Cat> (4,348)
S5729

>  <Name> (4,348)
Fosfosal

>  <Target> (4,348)
GLI3

>  <Form> (4,348)
free base

>  <CAS> (4,348)
6064-83-1

>  <URL> (4,348)
http://selleckchem.com/products/.html

$$$$
S9331 7-Hydroxy-4-methyl-8-nitrocoumarin.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (4,349)
4349

>  <Formula> (4,349)
C10H7NO5

>  <MolWeight> (4,349)
221.16628

>  <Cat> (4,349)
S9331

>  <Name> (4,349)
7-Hydroxy-4-methyl-8-nitrocoumarin

>  <Form> (4,349)
free base

>  <CAS> (4,349)
19037-69-5

$$$$
S9332 (+)-Dipentene.cdx
csChFnd80/03291913072D

 10 10  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (4,350)
4350

>  <Formula> (4,350)
C10H16

>  <MolWeight> (4,350)
136.23404

>  <Cat> (4,350)
S9332

>  <Name> (4,350)
(+)-Dipentene

>  <Form> (4,350)
free base

>  <CAS> (4,350)
5989-27-5

$$$$
S9338 Octyl gallate.cdx
csChFnd80/03291913072D

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4351

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C15H22O5

>  <MolWeight> (4,351)
282.33218

>  <Cat> (4,351)
S9338

>  <Name> (4,351)
Octyl gallate

>  <Form> (4,351)
free base

>  <CAS> (4,351)
1034-01-1

$$$$
S9363 Coumarin 151.cdx
csChFnd80/03291913072D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,352)
4352

>  <Formula> (4,352)
C10H6F3NO2

>  <MolWeight> (4,352)
229.1553496

>  <Cat> (4,352)
S9363

>  <Name> (4,352)
Coumarin 151

>  <Form> (4,352)
free base

>  <CAS> (4,352)
53518-15-3

$$$$
S9372 Ethyl palmitate.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,353)
4353

>  <Formula> (4,353)
C18H36O2

>  <MolWeight> (4,353)
284.47724

>  <Cat> (4,353)
S9372

>  <Name> (4,353)
Ethyl palmitate

>  <Target> (4,353)
Others

>  <Form> (4,353)
free base

>  <CAS> (4,353)
628-97-7

$$$$
S9380 5,7-Dihydroxy-4-methylcoumarin.cdx
csChFnd80/03291913072D

 14 15  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (4,354)
4354

>  <Formula> (4,354)
C10H8O4

>  <MolWeight> (4,354)
192.16812

>  <Cat> (4,354)
S9380

>  <Name> (4,354)
5,7-Dihydroxy-4-methylcoumarin

>  <Form> (4,354)
free base

>  <CAS> (4,354)
2107-76-8

$$$$
S9382 Thymine.cdx
csChFnd80/03291913072D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,355)
4355

>  <Formula> (4,355)
C5H6N2O2

>  <MolWeight> (4,355)
126.11334

>  <Cat> (4,355)
S9382

>  <Name> (4,355)
Thymine

>  <Target> (4,355)
estrogen related receptor alpha

>  <Form> (4,355)
free base

>  <CAS> (4,355)
65-71-4

$$$$
S9383 Methyl palmitate.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (4,356)
4356

>  <Formula> (4,356)
C17H34O2

>  <MolWeight> (4,356)
270.45066

>  <Cat> (4,356)
S9383

>  <Name> (4,356)
Methyl palmitate

>  <Target> (4,356)
Others

>  <Form> (4,356)
free base

>  <CAS> (4,356)
112-39-0

$$$$
S9453 2-Undecanol.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (4,357)
4357

>  <Formula> (4,357)
C11H24O

>  <MolWeight> (4,357)
172.30766

>  <Cat> (4,357)
S9453

>  <Name> (4,357)
2-Undecanol

>  <Form> (4,357)
free base

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1653-30-1

$$$$
S4281 Tasimelteon.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (4,358)
4358

>  <Formula> (4,358)
C15H19NO2

>  <MolWeight> (4,358)
245.31686

>  <Cat> (4,358)
S4281

>  <Name> (4,358)
Tasimelteon

>  <Target> (4,358)
Melatonin Receptor

>  <Form> (4,358)
free base

>  <CAS> (4,358)
609799-22-6  

>  <URL> (4,358)
http://selleckchem.com/products/.html

$$$$
S5010 Indometacin Sodium.cdx
csChFnd80/03291913072D

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 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (4,359)
4359

>  <Formula> (4,359)
C19H21ClNNaO7

>  <MolWeight> (4,359)
433.81531

>  <Cat> (4,359)
S5010

>  <Name> (4,359)
Indometacin Sodium

>  <Target> (4,359)
Others

>  <Form> (4,359)
sodium salt trihydrate 

>  <CAS> (4,359)
74252-25-8

>  <URL> (4,359)
http://selleckchem.com/products/.html

$$$$
S5203 Sulbutiamine.cdx
csChFnd80/03291913072D

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 25 33  1  0  0  0  0
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 29 35  2  0  0  0  0
 30 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  2  0  0  0  0
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 36 41  2  0  0  0  0
 38 42  1  0  0  0  0
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 40 45  1  0  0  0  0
 40 46  1  0  0  0  0
 42 47  2  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (4,360)
4360

>  <Formula> (4,360)
C32H46N8O6S2

>  <MolWeight> (4,360)
702.88764

>  <Cat> (4,360)
S5203

>  <Name> (4,360)
Sulbutiamine

>  <Target> (4,360)
Others

>  <Form> (4,360)
free base

>  <CAS> (4,360)
3286-46-2

>  <URL> (4,360)
http://selleckchem.com/products/.html

$$$$
S5217 Arformoterol Tartrate.cdx
csChFnd80/03291913072D

 36 36  0  0  0  0  0  0  0  0999 V2000
   14.5492    7.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.1609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.1609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    5.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,361)
4361

>  <Formula> (4,361)
C23H30N2O10

>  <MolWeight> (4,361)
494.4917

>  <Cat> (4,361)
S5217

>  <Name> (4,361)
Arformoterol Tartrate

>  <Synonyms> (4,361)
(R,R)-Formoterol

>  <Target> (4,361)
Others

>  <Form> (4,361)
Tartrate

>  <CAS> (4,361)
200815-49-2

>  <URL> (4,361)
http://selleckchem.com/products/.html

$$$$
S5263 Pyrroloquinoline Quinone Disodium Salt.cdx
csChFnd80/03291913072D

 26 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,362)
4362

>  <Formula> (4,362)
C14H4N2Na2O8

>  <MolWeight> (4,362)
374.1697

>  <Cat> (4,362)
S5263

>  <Name> (4,362)
Pyrroloquinoline Quinone Disodium Salt

>  <Synonyms> (4,362)
pqq,methoxatin disodium salt

>  <Target> (4,362)
Others

>  <Form> (4,362)
disodium salt

>  <CAS> (4,362)
122628-50-6

>  <URL> (4,362)
http://selleckchem.com/products/.html

$$$$
S5676 Zearalenone.cdx
csChFnd80/03291913072D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
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4363

>  <Formula> (4,363)
C18H22O5

>  <MolWeight> (4,363)
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>  <Cat> (4,363)
S5676

>  <Name> (4,363)
Zearalenone

>  <Target> (4,363)
ER

>  <Form> (4,363)
free base

>  <CAS> (4,363)
17924-92-4

>  <URL> (4,363)
http://selleckchem.com/products/.html

$$$$
S5728 Delapril Hydrochloride.cdx
csChFnd80/03291913072D

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M  END
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4364

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C26H33ClN2O5

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489.00362

>  <Cat> (4,364)
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>  <Name> (4,364)
Delapril Hydrochloride

>  <Target> (4,364)
RXRA

>  <Form> (4,364)
hydrochloride 

>  <CAS> (4,364)
83435-67-0 

>  <URL> (4,364)
http://selleckchem.com/products/.html

$$$$
S5730 Alimemazine Tartrate.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,365)
4365

>  <Formula> (4,365)
C40H50N4O6S2

>  <MolWeight> (4,365)
746.9782

>  <Cat> (4,365)
S5730

>  <Name> (4,365)
Alimemazine Tartrate

>  <Target> (4,365)
Others

>  <Form> (4,365)
tartrate

>  <CAS> (4,365)
4330-99-8 

>  <URL> (4,365)
http://selleckchem.com/products/.html

$$$$
GI254023X.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,366)
4366

>  <Formula> (4,366)
C21H33N3O4

>  <MolWeight> (4,366)
391.50442

>  <Cat> (4,366)
S8660

>  <Name> (4,366)
GI254023X

>  <Synonyms> (4,366)
GI 4023

>  <Target> (4,366)
Immunology & Inflammation related

>  <Form> (4,366)
free base

>  <CAS> (4,366)
260264-93-5

>  <URL> (4,366)
http://selleckchem.com/products/gi254023x.html

$$$$
S5652 Elbasvir.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,367)
4367

>  <Formula> (4,367)
C49H55N9O7

>  <MolWeight> (4,367)
882.0171

>  <Cat> (4,367)
S5652

>  <Name> (4,367)
Elbasvir

>  <Synonyms> (4,367)
MK8742

>  <Target> (4,367)
HCV Protease

>  <Form> (4,367)
free base

>  <CAS> (4,367)
1370468-36-2

>  <URL> (4,367)
http://selleckchem.com/products/elbasvir.html

$$$$
S5655 Venlafaxine.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,368)
4368

>  <Formula> (4,368)
C17H27NO2

>  <MolWeight> (4,368)
277.40178

>  <Cat> (4,368)
S5655

>  <Name> (4,368)
Venlafaxine

>  <Synonyms> (4,368)
Wy 45030

>  <Target> (4,368)
5-HT Receptor

>  <CAS> (4,368)
93413-69-5

>  <URL> (4,368)
http://selleckchem.com/products/venlafaxine.html

$$$$
S5657 Ertapenem sodium.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,369)
4369

>  <Formula> (4,369)
C22H24N3NaO7S

>  <MolWeight> (4,369)
497.49663

>  <Cat> (4,369)
S5657

>  <Name> (4,369)
Ertapenem sodium

>  <Synonyms> (4,369)
MK826

>  <Target> (4,369)
Anti-infection

>  <Form> (4,369)
sodium salt

>  <CAS> (4,369)
153773-82-1

>  <URL> (4,369)
http://selleckchem.com/products/ertapenem-sodium.html

$$$$
S5661 Tiaprofenic acid.cdx
csChFnd80/03291913072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.6550    2.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7876    3.7186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288    3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0836    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9203    2.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406    4.6938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2471    3.3270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7046    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2336    2.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6082    4.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5812    2.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8725    0.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (4,370)
4370

>  <Formula> (4,370)
C14H12O3S

>  <MolWeight> (4,370)
260.30828

>  <Cat> (4,370)
S5661

>  <Name> (4,370)
Tiaprofenic acid

>  <Synonyms> (4,370)
Tiaprofensaeure, Acido tiaprofenico

>  <Target> (4,370)
Immunology & Inflammation related

>  <Form> (4,370)
free base

>  <CAS> (4,370)
33005-95-7

>  <URL> (4,370)
http://selleckchem.com/products/tiaprofenic-acid.html

$$$$
S5678 trans-Zeatin-riboside.cdx
csChFnd80/03291913072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    9.4644    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5863    1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0177    2.4115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3495    2.8440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4783    2.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3495    4.2442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4785    5.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0178    4.6769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1950    3.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5866    6.0040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4095    7.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5866    8.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    7.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0423    8.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8338   10.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254    9.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169   10.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    9.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169   12.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 13 19  2  0  0  0  0
 10 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (4,371)
4371

>  <Formula> (4,371)
C15H21N5O5

>  <MolWeight> (4,371)
351.35774

>  <Cat> (4,371)
S5678

>  <Name> (4,371)
trans-Zeatin-riboside

>  <Synonyms> (4,371)
N/A

>  <Target> (4,371)
Others

>  <CAS> (4,371)
6025-53-2

>  <URL> (4,371)
http://selleckchem.com/products/trans-zeatin-riboside.html

$$$$
S5705 Raceanisodamine.cdx
csChFnd80/03291913072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.4802    2.7303    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7303    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9427    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1551    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9427    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3676    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1551    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3676    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5800    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9427    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5800    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7924    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7924    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518    4.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9815    4.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
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  4  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  1  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 18  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (4,372)
4372

>  <Formula> (4,372)
C17H23NO4

>  <MolWeight> (4,372)
305.36882

>  <Cat> (4,372)
S5705

>  <Name> (4,372)
Raceanisodamine

>  <Synonyms> (4,372)
7¦Â-Hydroxyhyoscyamine

>  <Target> (4,372)
Others

>  <Form> (4,372)
free base

>  <CAS> (4,372)
17659-49-3

>  <URL> (4,372)
http://selleckchem.com/products/raceanisodamine.html

$$$$
S5709 Norgestrel.cdx
csChFnd80/03291913072D

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.3179    4.1962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3179    2.7685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6629    4.6275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1100    4.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1100    2.0745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6629    2.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4865    3.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1884    6.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    4.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8941    2.8157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1100    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7021    7.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
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 10 12  1  0  0  0  0
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 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
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M  END
>  <Mol_ID> (4,373)
4373

>  <Formula> (4,373)
C21H28O2

>  <MolWeight> (4,373)
312.44582

>  <Cat> (4,373)
S5709

>  <Name> (4,373)
Norgestrel

>  <Target> (4,373)
CDK

>  <Form> (4,373)
free base

>  <CAS> (4,373)
6533-00-2 

>  <URL> (4,373)
http://selleckchem.com/products/abemaciclib.html

$$$$
S5711 Deracoxib.cdx
csChFnd80/03291913072D

 27 29  0  0  0  0  0  0  0  0999 V2000
   10.4928    8.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2806    8.9293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8556    8.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
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 15 20  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (4,374)
4374

>  <Formula> (4,374)
C17H14F3N3O3S

>  <MolWeight> (4,374)
397.3715696

>  <Cat> (4,374)
S5711

>  <Name> (4,374)
Deracoxib

>  <Synonyms> (4,374)
SC-046

>  <Target> (4,374)
COX

>  <Form> (4,374)
free base

>  <CAS> (4,374)
169590-41-4 

>  <URL> (4,374)
http://selleckchem.com/products/deracoxib.html

$$$$
S5714 lurasidone.cdx
csChFnd80/03291913072D

 37 43  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (4,375)
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>  <Formula> (4,375)
C28H36N4O2S

>  <MolWeight> (4,375)
492.67604

>  <Cat> (4,375)
S5714

>  <Name> (4,375)
lurasidone

>  <Synonyms> (4,375)
SM-13496

>  <Target> (4,375)
Dopamine Receptor,5-HT Receptor

>  <Form> (4,375)
free base

>  <CAS> (4,375)
367514-87-2

>  <URL> (4,375)
http://selleckchem.com/products/lurasidone.html

$$$$
S5717 Acetohexamide.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (4,376)
4376

>  <Formula> (4,376)
C15H20N2O4S

>  <MolWeight> (4,376)
324.3953

>  <Cat> (4,376)
S5717

>  <Name> (4,376)
Acetohexamide

>  <Synonyms> (4,376)
N/A

>  <Target> (4,376)
Others

>  <Form> (4,376)
free base

>  <CAS> (4,376)
968-81-0

>  <URL> (4,376)
http://selleckchem.com/products/acetohexamide.html

$$$$
Verinurad (RDEA3170).cdx
csChFnd80/03291913072D

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>  <Mol_ID> (4,377)
4377

>  <Formula> (4,377)
C20H16N2O2S

>  <MolWeight> (4,377)
348.41824

>  <Cat> (4,377)
S8736

>  <Name> (4,377)
Verinurad (RDEA3170)

>  <Synonyms> (4,377)
N/A

>  <Target> (4,377)
Others

>  <Form> (4,377)
free base

>  <CAS> (4,377)
1352792-74-5

>  <URL> (4,377)
http://selleckchem.com/products/verinurad-rdea3170.html

$$$$
Tamsulosin.cdx
csChFnd80/03291913072D

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>  <Mol_ID> (4,378)
4378

>  <Formula> (4,378)
C20H28N2O5S

>  <MolWeight> (4,378)
408.51172

>  <Cat> (4,378)
S1435

>  <Name> (4,378)
Tamsulosin

>  <Target> (4,378)
alpha1 adrenoreceptor

>  <CAS> (4,378)
106133-20-4

>  <URL> (4,378)
https://www.selleckchem.com/products/Tamsulosin-hydrochloride.html

$$$$
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csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,379)
4379

>  <Formula> (4,379)
C25H26F6N2O2

>  <MolWeight> (4,379)
500.4765592

>  <Cat> (4,379)
S5476

>  <Name> (4,379)
Rolapitant

>  <Target> (4,379)
NK1-receptor

>  <CAS> (4,379)
552292-08-7

>  <URL> (4,379)
https://www.selleckchem.com/products/rolapitant.html

$$$$
S5565 Triflupromazine hydrochloride.cdx
csChFnd80/03291913072D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,380)
4380

>  <Formula> (4,380)
C18H20ClF3N2S

>  <MolWeight> (4,380)
388.8780096

>  <Cat> (4,380)
S5565

>  <Name> (4,380)
Triflupromazine hydrochloride

>  <Target> (4,380)
D1/D2 receptor

>  <CAS> (4,380)
1098-60-8

$$$$
S5642 Homovanillic acid.cdx
csChFnd80/03291913072D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,381)
4381

>  <Formula> (4,381)
C9H10O4

>  <MolWeight> (4,381)
182.1733

>  <Cat> (4,381)
S5642

>  <Name> (4,381)
Homovanillic acid

>  <Target> (4,381)
dopamine

>  <CAS> (4,381)
306-08-1

$$$$
S5667 Fruquintinib.cdx
csChFnd80/03291913072D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,382)
4382

>  <Formula> (4,382)
C21H19N3O5

>  <MolWeight> (4,382)
393.39266

>  <Cat> (4,382)
S5667

>  <Name> (4,382)
Fruquintinib

>  <Target> (4,382)
VEGFRs

>  <CAS> (4,382)
1194506-26-7

>  <URL> (4,382)
https://www.selleckchem.com/products/fruquintinib.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,383)
4383

>  <Formula> (4,383)
C20H21N3O2

>  <MolWeight> (4,383)
335.39964

>  <Cat> (4,383)
S8049

>  <Name> (4,383)
Tubastatin A

>  <Target> (4,383)
others

>  <CAS> (4,383)
1252003-15-8

>  <URL> (4,383)
https://www.selleckchem.com/products/tubastatin-a.html

$$$$

csChFnd80/03291913072D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,384)
4384

>  <Formula> (4,384)
C18H18O2

>  <MolWeight> (4,384)
266.33432

>  <Cat> (4,384)
S1858

>  <Name> (4,384)
Dienestrol 

>  <Synonyms> (4,384)
Restrol

>  <Target> (4,384)
Others

>  <Form> (4,384)
Free Base

>  <CAS> (4,384)
84-17-3

>  <URL> (4,384)
http://www.selleckchem.com/products/Dienestrol(Restrol).html

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,385)
4385

>  <Formula> (4,385)
C21H20FN3O6S

>  <MolWeight> (4,385)
461.4634032

>  <Cat> (4,385)
S2071

>  <Name> (4,385)
Prulifloxacin (NM441, AF 3013)

>  <Synonyms> (4,385)
N/A

>  <Target> (4,385)
Others

>  <Form> (4,385)
Free Base

>  <CAS> (4,385)
123447-62-1

>  <URL> (4,385)
http://www.selleckchem.com/products/prulifloxacin-pruvel.html

$$$$

csChFnd80/03291913072D

 23 22  0  0  0  0  0  0  0  0999 V2000
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A   23
0.5H2O
M  END
>  <Mol_ID> (4,386)
4386

>  <Formula> (4,386)
C16H23ClN2O3R

>  <MolWeight> (4,386)
326.81842

>  <Cat> (4,386)
S2083

>  <Name> (4,386)
Procaterol HCl

>  <Synonyms> (4,386)
OPC-2009

>  <Target> (4,386)
Adrenergic Receptor

>  <Form> (4,386)
hydrochloride

>  <CAS> (4,386)
62929-91-3

>  <URL> (4,386)
http://www.selleckchem.com/products/procaterol-hcl.html

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,387)
4387

>  <Formula> (4,387)
C30H34N4O2

>  <MolWeight> (4,387)
482.61656

>  <Cat> (4,387)
S2762

>  <Name> (4,387)
Alectinib (CH5424802)

>  <Synonyms> (4,387)
AF-802,RG-7853

>  <Target> (4,387)
ALK

>  <Form> (4,387)
Free Base

>  <CAS> (4,387)
1256580-46-7

>  <URL> (4,387)
http://www.selleckchem.com/products/ch5424802.html

$$$$

csChFnd80/03291913072D

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  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
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  9 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  2  0  0  0  0
 17 23  2  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (4,388)
4388

>  <Formula> (4,388)
C20H34AuO9PS

>  <MolWeight> (4,388)
678.483871

>  <Cat> (4,388)
S4307

>  <Name> (4,388)
Auranofin

>  <Synonyms> (4,388)
SKF39162

>  <Target> (4,388)
Others

>  <Form> (4,388)
Free Base

>  <CAS> (4,388)
34031-32-8

>  <URL> (4,388)
http://www.selleckchem.com/products/auranofin.html

$$$$

csChFnd80/03291913072D

 49 54  0  0  0  0  0  0  0  0999 V2000
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    4.3453    0.1725    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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 25 28  1  0  0  0  0
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 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 37  1  0  0  0  0
 37 40  2  0  0  0  0
 38 41  1  0  0  0  0
 38 42  1  0  0  0  0
 39 42  2  0  0  0  0
 40 43  1  0  0  0  0
 40 41  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  2  0  0  0  0
 45 49  2  0  0  0  0
M  END
>  <Mol_ID> (4,389)
4389

>  <Formula> (4,389)
C33H44BrN5O8S

>  <MolWeight> (4,389)
750.70016

>  <Cat> (4,389)
S4309

>  <Name> (4,389)
Bromocriptine Mesylate

>  <Synonyms> (4,389)
N/A

>  <Target> (4,389)
Others

>  <Form> (4,389)
Mesylate

>  <CAS> (4,389)
22260-51-1

>  <URL> (4,389)
http://www.selleckchem.com/products/bromocriptine-mesylate.html

$$$$

csChFnd80/03291913072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.0158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.2158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.2158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.8158    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6158    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.0158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7028    3.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    4.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    1.0534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2040    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  3 11  1  0  0  0  0
  4 14  2  0  0  0  0
  7 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 18  1  0  0  0  0
  1 16  1  0  0  0  0
  9 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (4,390)
4390

>  <Formula> (4,390)
C17H18Cl2FN3O3

>  <MolWeight> (4,390)
402.2475232

>  <Cat> (4,390)
S4315

>  <Name> (4,390)
Clinafoxacin HCl

>  <Synonyms> (4,390)
N/A

>  <Target> (4,390)
Others

>  <Form> (4,390)
Hydrochloride

>  <CAS> (4,390)
105956-99-8

>  <URL> (4,390)
http://www.selleckchem.com/products/clinafoxacin-hcl.html

$$$$

csChFnd80/03291913072D

 18 17  0  0  0  0  0  0  0  0999 V2000
    3.6674    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644    2.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8798    2.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    2.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644    4.2162    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2123    0.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7229    4.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1472    2.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3596    3.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5916    5.5846    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
>  <Mol_ID> (4,391)
4391

>  <Formula> (4,391)
C13H16Cl3NO

>  <MolWeight> (4,391)
308.63124

>  <Cat> (4,391)
S4317

>  <Name> (4,391)
Clorgyline HCl

>  <Synonyms> (4,391)
N/A

>  <Target> (4,391)
Others

>  <Form> (4,391)
hydrochloride

>  <CAS> (4,391)
17780-75-5

>  <URL> (4,391)
http://www.selleckchem.com/products/clorgyline-hcl.html

$$$$

csChFnd80/03291913072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    5.4809    4.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8827    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8939    3.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9128    4.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5293    6.0836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679    6.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    2.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7717    2.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7055    5.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526    5.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243    7.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886    6.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2366    1.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4162    1.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5271    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2416    3.3548    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 13  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (4,392)
4392

>  <Formula> (4,392)
C18H22ClN3O

>  <MolWeight> (4,392)
331.83978

>  <Cat> (4,392)
S4319

>  <Name> (4,392)
Dibenzepine HCl

>  <Synonyms> (4,392)
N/A

>  <Target> (4,392)
Others

>  <Form> (4,392)
hydrochloride

>  <CAS> (4,392)
315-80-0 

>  <URL> (4,392)
http://www.selleckchem.com/products/dibenzepine-hcl.html

$$$$

csChFnd80/03291913072D

 12  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9664    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (4,393)
4393

>  <Formula> (4,393)
C6H17Cl2N3S

>  <MolWeight> (4,393)
234.19028

>  <Cat> (4,393)
S4320

>  <Name> (4,393)
Dimaprit 2HCl

>  <Synonyms> (4,393)
N/A

>  <Target> (4,393)
Others

>  <Form> (4,393)
Dihydrochloride

>  <CAS> (4,393)
23256-33-9

>  <URL> (4,393)
http://www.selleckchem.com/products/dimaprit-2hcl.html

$$$$

csChFnd80/03291913072D

 32 33  0  0  0  0  0  0  0  0999 V2000
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   13.8002    2.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6829   11.4185    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  7  1  0  0  0  0
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  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 21 16  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
>  <Mol_ID> (4,394)
4394

>  <Formula> (4,394)
C24H34Br2N2O4

>  <MolWeight> (4,394)
574.34576

>  <Cat> (4,394)
S4329

>  <Name> (4,394)
Hemicholinium Bromide

>  <Synonyms> (4,394)
N/A

>  <Target> (4,394)
Others

>  <Form> (4,394)
Bromide

>  <CAS> (4,394)
312-45-8 

>  <URL> (4,394)
http://www.selleckchem.com/products/hemicholinium-bromide.html

$$$$

csChFnd80/03291913072D

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.4333    8.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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 18  1  1  0  0  0  0
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 11 23  2  0  0  0  0
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  3 25  2  0  0  0  0
 18 26  1  0  0  0  0
 15 27  1  0  0  0  0
  6 28  2  0  0  0  0
 10 29  1  6  0  0  0
  5 30  1  6  0  0  0
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 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  8 35  1  6  0  0  0
 36 37  2  0  0  0  0
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 39 40  1  0  0  0  0
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 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
M  END
>  <Mol_ID> (4,395)
4395

>  <Formula> (4,395)
C29H27ClN2O14S

>  <MolWeight> (4,395)
695.04768

>  <Cat> (4,395)
S4331

>  <Name> (4,395)
Meclocycline Sulfosalicylate 

>  <Synonyms> (4,395)
N/A

>  <Target> (4,395)
Others

>  <Form> (4,395)
sulfosalicylate

>  <CAS> (4,395)
73816-42-9

>  <URL> (4,395)
http://www.selleckchem.com/products/meclocycline-sulfosalicylate.html

$$$$

csChFnd80/03291913072D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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 10  4  1  0  0  0  0
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M  END
>  <Mol_ID> (4,396)
4396

>  <Formula> (4,396)
C22H32O3

>  <MolWeight> (4,396)
344.48768

>  <Cat> (4,396)
S4332

>  <Name> (4,396)
Medrysone

>  <Synonyms> (4,396)
N/A

>  <Target> (4,396)
Others

>  <Form> (4,396)
Free Base

>  <CAS> (4,396)
2668-66-8

>  <URL> (4,396)
http://www.selleckchem.com/products/medrysone.html

$$$$

csChFnd80/03291913072D

 16 15  0  0  0  0  0  0  0  0999 V2000
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    2.1000    4.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.2049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3000    4.4173    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3000    1.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.4173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    5.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (4,397)
4397

>  <Formula> (4,397)
C11H18ClNO3

>  <MolWeight> (4,397)
247.71852

>  <Cat> (4,397)
S4338

>  <Name> (4,397)
Methoxamine HCl

>  <Synonyms> (4,397)
Vasoxine HCl

>  <Target> (4,397)
Others

>  <Form> (4,397)
Hydrochloride

>  <CAS> (4,397)
61-16-5

>  <URL> (4,397)
http://www.selleckchem.com/products/methoxamine-hcl.html

$$$$

csChFnd80/03291913072D

 39 42  0  0  0  0  0  0  0  0999 V2000
    1.2103    5.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    4.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    4.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    5.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    3.4962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    4.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700    3.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    5.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8434    4.4046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0579    5.1058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3591    6.3202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1422    5.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4624    5.1067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1614    6.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4602    7.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574    7.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8759    6.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4200    3.7560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5421    3.1944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8434    1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    9.3587    8.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9607    8.7448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0572    9.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3572   11.1671    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   12.1590    8.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5565    8.7450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2552    9.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6513   10.1033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9423   11.4738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7315   12.1765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6873   11.2341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3203   11.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  6  0  0  0
  1  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 12  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
 13 21  1  1  0  0  0
 12 22  1  1  0  0  0
 22 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 18 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 34  1  0  0  0  0
 38 39  1  0  0  0  0
 26 27  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (4,398)
4398

>  <Formula> (4,398)
C20H18N6Na2O9S

>  <MolWeight> (4,398)
564.43626

>  <Cat> (4,398)
S4340

>  <Name> (4,398)
Moxalactam Disodium

>  <Synonyms> (4,398)
Latamoxef Disodium

>  <Target> (4,398)
Others

>  <Form> (4,398)
disodium salt

>  <CAS> (4,398)
64953-12-4

>  <URL> (4,398)
http://www.selleckchem.com/products/moxalactam-disodium.html

$$$$

csChFnd80/03291913072D

 20 19  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6218    6.9562    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (4,399)
4399

>  <Formula> (4,399)
C15H24ClNO3

>  <MolWeight> (4,399)
301.80896

>  <Cat> (4,399)
S4344

>  <Name> (4,399)
Oxprenolol HCl

>  <Synonyms> (4,399)
N/A

>  <Target> (4,399)
Others

>  <Form> (4,399)
hydrochloride

>  <CAS> (4,399)
6452-73-9

>  <URL> (4,399)
http://www.selleckchem.com/products/oxprenolol-hcl.html

$$$$

csChFnd80/03291913072D

118127  0  0  0  0  0  0  0  0999 V2000
    8.0223   24.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0127   23.5337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3585   23.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1788   24.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3585   25.3852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8033   24.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701   20.3492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0089   21.6981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843   21.0498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   20.3492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3122   21.7245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6357   18.9551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676   20.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701   18.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398   18.1226    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694   16.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0708   16.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072   18.1226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0622   15.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4287   14.4466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528   15.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6378   13.7465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6382   12.3443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2290   13.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4284   13.0482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821   22.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0556   12.8312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3855   13.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3855   14.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0556   15.0986    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8552   11.6439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8516   10.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8607    9.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5621   10.7786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4288   11.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5071    9.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5162    8.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789    7.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2325    6.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2264    7.8939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8880    6.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507    4.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6043    4.5626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5952    5.5535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1673    8.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1798    7.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058   10.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9441    5.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    3.2110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3194    2.8510    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6821    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0314    1.1332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800    0.3542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670    2.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8331    1.8084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9929    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440    3.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2449    1.8372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2440    3.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4627    3.9359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4582    5.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4491    6.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519    7.7279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4400    8.7232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4534    2.5387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4543    1.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7493    4.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7388    5.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4400   10.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7312    8.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7952   12.0648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6113    9.3642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7922   13.4675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7922   14.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4543   13.0895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1458   13.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6505    9.1430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2177    9.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1864    7.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1724    6.4307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (4,400)
4400

>  <Formula> (4,400)
C72H85N19O18S5

>  <MolWeight> (4,400)
1664.8868

>  <Cat> (4,400)
S4354

>  <Name> (4,400)
Thiostrepton

>  <Synonyms> (4,400)
Alaninamide, Bryamycin, Thiactin

>  <Target> (4,400)
Others

>  <Form> (4,400)
Free Base

>  <CAS> (4,400)
1393-48-2

>  <URL> (4,400)
http://www.selleckchem.com/products/thiostrepton.html

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,401)
4401

>  <Formula> (4,401)
C13H21N5O

>  <MolWeight> (4,401)
263.33874

>  <Cat> (4,401)
S4366

>  <Name> (4,401)
Pinacidil 

>  <Synonyms> (4,401)
N/A

>  <Target> (4,401)
Others

>  <Form> (4,401)
Free Base

>  <CAS> (4,401)
85371-64-8

>  <URL> (4,401)
http://www.selleckchem.com/products/pinacidil.html

$$$$

csChFnd80/03291913072D

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>  <Mol_ID> (4,402)
4402

>  <Formula> (4,402)
C24H26N2O6

>  <MolWeight> (4,402)
438.47304

>  <Cat> (4,402)
S4367

>  <Name> (4,402)
Suxibuzone

>  <Synonyms> (4,402)
N/A

>  <Target> (4,402)
Others

>  <Form> (4,402)
Free Base

>  <CAS> (4,402)
27470-51-5

>  <URL> (4,402)
http://www.selleckchem.com/products/suxibuzone.html

$$$$

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 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  8 17  1  0  0  0  0
  3 18  1  0  0  0  0
 19 20  3  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (4,403)
4403

>  <Formula> (4,403)
C20H24N2O4

>  <MolWeight> (4,403)
356.41556

>  <Cat> (4,403)
S4380

>  <Name> (4,403)
Nomifensine Maleate

>  <Synonyms> (4,403)
N/A

>  <Target> (4,403)
Others

>  <Form> (4,403)
Maleate

>  <CAS> (4,403)
32795-47-4

>  <URL> (4,403)
http://www.selleckchem.com/products/nomifensine-maleate.html

$$$$

csChFnd80/03291913072D

 31 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.1980    8.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 13 19  1  1  0  0  0
 12 20  1  1  0  0  0
 11 21  1  1  0  0  0
  9 22  1  1  0  0  0
  5 23  1  1  0  0  0
  4 24  1  1  0  0  0
  2 25  1  1  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 18  2  0  0  0  0
 28 30  2  0  0  0  0
 10 31  1  6  0  0  0
M  END
>  <Mol_ID> (4,404)
4404

>  <Formula> (4,404)
C23H34O5

>  <MolWeight> (4,404)
390.51306

>  <Cat> (4,404)
S4396

>  <Name> (4,404)
Digoxigenin

>  <Synonyms> (4,404)
Lanadigigenin

>  <Target> (4,404)
Others

>  <Form> (4,404)
Free Base

>  <CAS> (4,404)
1672-46-4

>  <URL> (4,404)
http://www.selleckchem.com/products/digoxigenin.html

$$$$

csChFnd80/03291913072D

 24 28  0  0  0  0  0  0  0  0999 V2000
    1.4000    5.5617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4000    4.1617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6124    3.4617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8249    4.1617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8249    5.5617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6124    6.2617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7623    6.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625    6.9140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9101    8.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2129    5.7445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    5.7445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290    1.9460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3214    2.0923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5338    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742    2.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024    8.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2914    0.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  6  0  0  0
  1 11  1  1  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  3  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 16  1  0  0  0  0
 15 17  2  0  0  0  0
  3 18  1  6  0  0  0
  4 19  1  6  0  0  0
  2 20  1  6  0  0  0
  6 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 13 24  1  6  0  0  0
 14 24  1  6  0  0  0
M  END
>  <Mol_ID> (4,405)
4405

>  <Formula> (4,405)
C15H16O6

>  <MolWeight> (4,405)
292.28394

>  <Cat> (4,405)
S4405

>  <Name> (4,405)
Picrotoxinin

>  <Synonyms> (4,405)
N/A

>  <Target> (4,405)
Others

>  <Form> (4,405)
Free Base

>  <CAS> (4,405)
17617-45-7

>  <URL> (4,405)
http://www.selleckchem.com/products/picrotoxinin.html

$$$$

csChFnd80/03291913072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (4,406)
4406

>  <Formula> (4,406)
C14H20N2O2

>  <MolWeight> (4,406)
248.3208

>  <Cat> (4,406)
S4406

>  <Name> (4,406)
Pindolol

>  <Synonyms> (4,406)
N/A

>  <Target> (4,406)
Others

>  <Form> (4,406)
Free Base

>  <CAS> (4,406)
13523-86-9

>  <URL> (4,406)
http://www.selleckchem.com/products/pindolol.html

$$$$

csChFnd80/03291913072D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.7104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2519    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7519    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
M  END
>  <Mol_ID> (4,407)
4407

>  <Formula> (4,407)
C17H19N3O4

>  <MolWeight> (4,407)
329.35046

>  <Cat> (4,407)
S4409

>  <Name> (4,407)
Quipazine Maleate

>  <Synonyms> (4,407)
N/A

>  <Target> (4,407)
Others

>  <Form> (4,407)
Maleate

>  <CAS> (4,407)
5786-68-5

>  <URL> (4,407)
http://www.selleckchem.com/products/quipazine-maleate.html

$$$$

csChFnd80/03291913072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  1  6  0  0  0
  6  9  1  1  0  0  0
M  END
>  <Mol_ID> (4,408)
4408

>  <Formula> (4,408)
C6H10O3

>  <MolWeight> (4,408)
130.1418

>  <Cat> (4,408)
S4412

>  <Name> (4,408)
DL-Mevalonic Acid Lactone

>  <Synonyms> (4,408)
DL-Mevalolactone, (¡À)-Mevalonolactone

>  <Target> (4,408)
Others

>  <Form> (4,408)
Free Base

>  <CAS> (4,408)
674-26-0

>  <URL> (4,408)
http://www.selleckchem.com/products/dl-mevalonic-acid-Lactone.html

$$$$

csChFnd80/03291913072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.2024    3.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    3.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    4.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.3523    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.8397    4.1523    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5397    5.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920    3.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
M  END
>  <Mol_ID> (4,409)
4409

>  <Formula> (4,409)
C6H6AsNO5

>  <MolWeight> (4,409)
247.03714

>  <Cat> (4,409)
S4413

>  <Name> (4,409)
Nitarsone

>  <Synonyms> (4,409)
4-Nitrobenzenearsonic acid

>  <Target> (4,409)
Others

>  <Form> (4,409)
Free Base

>  <CAS> (4,409)
98-72-6

>  <URL> (4,409)
http://www.selleckchem.com/products/nitarsone.html

$$$$

csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (4,410)
4410

>  <Formula> (4,410)
C9H11NO2

>  <MolWeight> (4,410)
165.18914

>  <Cat> (4,410)
S4524

>  <Name> (4,410)
2-Ethoxybenzamide

>  <Synonyms> (4,410)
Ethenzamide

>  <Target> (4,410)
Immunology & Inflamm

>  <Form> (4,410)
Free Base

>  <CAS> (4,410)
938-73-8

>  <URL> (4,410)
http://www.selleckchem.com/products/2-ethoxybenzamide.html

$$$$

csChFnd80/03291913072D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (4,411)
4411

>  <Formula> (4,411)
C8H15NO3

>  <MolWeight> (4,411)
173.2096

>  <Cat> (4,411)
S4534

>  <Name> (4,411)
6-Acetamidohexanoic acid

>  <Synonyms> (4,411)
6-Acetamidocaproic acid

>  <Target> (4,411)
Others

>  <Form> (4,411)
Free Base

>  <CAS> (4,411)
57-08-9

>  <URL> (4,411)
http://www.selleckchem.com/products/6-acetamidohexanoic-acid.html

$$$$

csChFnd80/03291913072D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (4,412)
4412

>  <Formula> (4,412)
C9H7NO

>  <MolWeight> (4,412)
145.15798

>  <Cat> (4,412)
S4547

>  <Name> (4,412)
8-Hydroxyquinoline

>  <Synonyms> (4,412)
8-Oxychinolin, 8-Quinolinol, Oxine

>  <Target> (4,412)
Anti-infection

>  <Form> (4,412)
Free Base

>  <CAS> (4,412)
148-24-3

>  <URL> (4,412)
http://www.selleckchem.com/products/8-hydroxyquinoline.html

$$$$

csChFnd80/03291913072D

 20 20  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (4,413)
4413

>  <Formula> (4,413)
C11H9I3N2O4

>  <MolWeight> (4,413)
613.91357

>  <Cat> (4,413)
S4563

>  <Name> (4,413)
Diatrizoic acid

>  <Synonyms> (4,413)
Amidotrizoic acid, Diatrizoate

>  <Target> (4,413)
Others

>  <Form> (4,413)
Free Base

>  <CAS> (4,413)
117-96-4

>  <URL> (4,413)
http://www.selleckchem.com/products/diatrizoic-acid.html

$$$$

csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4309    2.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477    3.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    1.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    4.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0346    2.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    3.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    5.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    1.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (4,414)
4414

>  <Formula> (4,414)
C9H10O3

>  <MolWeight> (4,414)
166.1739

>  <Cat> (4,414)
S4568

>  <Name> (4,414)
Ethylvanillin

>  <Synonyms> (4,414)
Ethylprotal, Bourbonal, Rhodiarome

>  <Target> (4,414)
Others

>  <Form> (4,414)
Free Base

>  <CAS> (4,414)
121-32-4

>  <URL> (4,414)
http://www.selleckchem.com/products/ethylvanillin.html

$$$$

csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.0397    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1244    2.2155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9154    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0470    2.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    3.0397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470    2.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244    0.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  3  4  1  1  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (4,415)
4415

>  <Formula> (4,415)
C6H10O6

>  <MolWeight> (4,415)
178.14

>  <Cat> (4,415)
S4676

>  <Name> (4,415)
Gluconolactone

>  <Synonyms> (4,415)
N/A

>  <Target> (4,415)
Others

>  <Form> (4,415)
Free Base

>  <CAS> (4,415)
90-80-2

>  <URL> (4,415)
http://www.selleckchem.com/products/gluconolactone.html

$$$$

csChFnd80/03291913072D

 10  8  0  0  0  0  0  0  0  0999 V2000
    3.6334    2.0933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    1.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257    3.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    2.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    2.1066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009    3.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8495    1.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (4,416)
4416

>  <Formula> (4,416)
C4H10N2O4

>  <MolWeight> (4,416)
150.1332

>  <Cat> (4,416)
S4950

>  <Name> (4,416)
L(+)-Asparagine monohydrate

>  <Synonyms> (4,416)
N/A

>  <Target> (4,416)
Others

>  <Form> (4,416)
monohydrate

>  <CAS> (4,416)
5794-13-8

>  <URL> (4,416)
http://www.selleckchem.com/products/l-asparagine-monohydrate.html

$$$$

csChFnd80/03291913072D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (4,417)
4417

>  <Formula> (4,417)
C4H9NO3

>  <MolWeight> (4,417)
119.11916

>  <Cat> (4,417)
S4951

>  <Name> (4,417)
L-Threonine

>  <Synonyms> (4,417)
N/A

>  <Target> (4,417)
Others

>  <Form> (4,417)
Free Base

>  <CAS> (4,417)
72-19-5

>  <URL> (4,417)
http://www.selleckchem.com/products/l-threonine.html

$$$$

csChFnd80/03291913072D

  8  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.5125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    2.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    1.2125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3314    0.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (4,418)
4418

>  <Formula> (4,418)
C4H7NO2S

>  <MolWeight> (4,418)
133.16888

>  <Cat> (4,418)
S4993

>  <Name> (4,418)
Timonacic

>  <Synonyms> (4,418)
Thiazolidine-4-carboxylic acid; Detoxepa; Hepalidine; 1,3-Thiazolidine-4-carboxylic acid

>  <Target> (4,418)
Others

>  <Form> (4,418)
Free Base

>  <CAS> (4,418)
444-27-9

>  <URL> (4,418)
http://www.selleckchem.com/products/timonacic.html

$$$$

csChFnd80/03291913072D

 23 22  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9995    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7995    3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4767    2.8574    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (4,419)
4419

>  <Formula> (4,419)
C19H32BrNO2

>  <MolWeight> (4,419)
386.36688

>  <Cat> (4,419)
S5038

>  <Name> (4,419)
Valethamate Bromide

>  <Synonyms> (4,419)
Ediposin

>  <Target> (4,419)
Others

>  <Form> (4,419)
Bromide

>  <CAS> (4,419)
90-22-2

>  <URL> (4,419)
http://www.selleckchem.com/products/valethamate-bromide.html

$$$$

csChFnd80/03291913072D

 12 11  0  0  0  0  0  0  0  0999 V2000
    8.4858    2.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8521    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.1021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6337    3.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4273    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610    2.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0586    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
  3 11  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
>  <Mol_ID> (4,420)
4420

>  <Formula> (4,420)
C6H12O6

>  <MolWeight> (4,420)
180.15588

>  <Cat> (4,420)
S5176

>  <Name> (4,420)
Fructose

>  <Synonyms> (4,420)
Fruit sugar, levulose, D-fructofuranose, D-fructose, D-arabino-hexulose

>  <Target> (4,420)
Others

>  <Form> (4,420)
Free Base

>  <CAS> (4,420)
57-48-7

>  <URL> (4,420)
http://www.selleckchem.com/products/fructose.html

$$$$

csChFnd80/03291913072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  6  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <Mol_ID> (4,421)
4421

>  <Formula> (4,421)
C14H14O3

>  <MolWeight> (4,421)
230.25916

>  <Cat> (4,421)
S5177

>  <Name> (4,421)
Naproxen

>  <Synonyms> (4,421)
N/A

>  <Target> (4,421)
COX

>  <Form> (4,421)
Free Base

>  <CAS> (4,421)
22204-53-1

>  <URL> (4,421)
http://www.selleckchem.com/products/naproxen.html

$$$$

csChFnd80/03291913072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.1551    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7761    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5924    0.8308    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9827    3.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388    0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485    3.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9311    0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (4,422)
4422

>  <Formula> (4,422)
C6H8O3

>  <MolWeight> (4,422)
128.12592

>  <Cat> (4,422)
S5178

>  <Name> (4,422)
4-Hydroxy-2,5-dimethyl-3(2H)furanone

>  <Synonyms> (4,422)
furaneol, HDMF

>  <Target> (4,422)
Others

>  <Form> (4,422)
Free Base

>  <CAS> (4,422)
3658-77-3

>  <URL> (4,422)
http://www.selleckchem.com/products/4-hydroxy-2-5-dimethyl-3-2h-furanone.html

$$$$

csChFnd80/03291913072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.6660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.9660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    5.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    7.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.0660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    3.7431    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144    1.2790    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7221    1.4253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4249    8.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.8660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  3 11  1  0  0  0  0
  5 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 14  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  2  0  0  0  0
 15 18  1  0  0  0  0
 13 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 13  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (4,423)
4423

>  <Formula> (4,423)
C18H21ClN2O4S

>  <MolWeight> (4,423)
396.88834

>  <Cat> (4,423)
S5182

>  <Name> (4,423)
GSK4112

>  <Synonyms> (4,423)
N/A

>  <Target> (4,423)
Others

>  <Form> (4,423)
Free Base

>  <CAS> (4,423)
1216744-19-2

>  <URL> (4,423)
http://www.selleckchem.com/products/gsk4112.html

$$$$

csChFnd80/03291913072D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (4,424)
4424

>  <Formula> (4,424)
C6H10N2O5

>  <MolWeight> (4,424)
190.154

>  <Cat> (4,424)
S5301

>  <Name> (4,424)
Carglumic Acid

>  <Synonyms> (4,424)
Carbamylglutamic acid, Carbamino-L-glutamic acid, Ureidoglutaric acid, N-Carbamylglutamate

>  <Target> (4,424)
Others

>  <Form> (4,424)
Free Base

>  <CAS> (4,424)
1188-38-1

>  <URL> (4,424)
http://www.selleckchem.com/products/carglumic-acid.html

$$$$

csChFnd80/03291913072D

 56 58  0  0  0  0  0  0  0  0999 V2000
    6.8919    5.1898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8919    3.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1042    3.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3167    3.7898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3167    5.1898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1042    5.8898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6794    5.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668    5.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668    3.7898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6794    3.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3724    6.0626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0075    5.7512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4000    4.4898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0075    3.2285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3724    2.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724    7.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5849    8.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452    7.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552    6.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175    2.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668    2.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4042    1.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4667    1.7377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5292    3.0900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6690    5.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1042    7.2898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6794    7.2898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6520    4.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2544    9.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2544    8.1999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4667    7.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6792    8.1999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6792    9.5998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4667   10.2998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4667   11.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5043    8.4967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1641    8.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5252    9.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7780    6.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8917   10.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6161    3.2648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8286    2.5648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0411    3.2648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0411    4.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8286    5.3648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6161    4.6648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2450    2.0238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8286    1.1648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8286    6.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2534    2.5648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2534    1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2434    3.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 11 16  1  1  0  0  0
 16 17  1  0  0  0  0
 12 18  1  1  0  0  0
 12 19  1  6  0  0  0
 13 20  1  1  0  0  0
 14 21  1  6  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 25  1  1  0  0  0
  3 26  1  1  0  0  0
  3 27  1  6  0  0  0
  4 28  1  1  0  0  0
  5 29  1  6  0  0  0
  6 30  1  1  0  0  0
  7 31  2  0  0  0  0
  1 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 34 30  1  0  0  0  0
 38 39  1  1  0  0  0
 34 40  1  1  0  0  0
 36 41  1  6  0  0  0
 41 42  1  0  0  0  0
 36 43  1  0  0  0  0
 37 44  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 45  1  0  0  0  0
 45 28  1  0  0  0  0
 45 51  1  1  0  0  0
 46 52  1  1  0  0  0
 49 53  1  6  0  0  0
 47 54  1  6  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
M  END
>  <Mol_ID> (4,425)
4425

>  <Formula> (4,425)
C40H76N2O12

>  <MolWeight> (4,425)
777.03764

>  <Cat> (4,425)
S5328

>  <Name> (4,425)
Gamithromycin

>  <Synonyms> (4,425)
ML-1709460

>  <Target> (4,425)
Anti-infection

>  <Form> (4,425)
Free Base

>  <CAS> (4,425)
145435-72-9

>  <URL> (4,425)
http://www.selleckchem.com/products/gamithromycin.html

$$$$

csChFnd80/03291913072D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (4,426)
4426

>  <Formula> (4,426)
C3H7NO2

>  <MolWeight> (4,426)
89.09318

>  <Cat> (4,426)
S5526

>  <Name> (4,426)
¦Â-Alanine

>  <Synonyms> (4,426)
beta-Alanine, 3-Aminopropanoic acid

>  <Target> (4,426)
Others

>  <Form> (4,426)
Free Base

>  <CAS> (4,426)
107-95-9

>  <URL> (4,426)
http://www.selleckchem.com/products/beta-alanine.html

$$$$

csChFnd80/03291913072D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2645    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    4.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2645    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    5.5915    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    3.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    5.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    4.1978    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    4.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    3.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (4,427)
4427

>  <Formula> (4,427)
C13H12Cl2O4

>  <MolWeight> (4,427)
303.13798

>  <Cat> (4,427)
S5561

>  <Name> (4,427)
Ethacrynic Acid

>  <Synonyms> (4,427)
N/A

>  <Target> (4,427)
Others

>  <Form> (4,427)
Free Base

>  <CAS> (4,427)
58-54-8

>  <URL> (4,427)
http://www.selleckchem.com/products/ethacrynic-acid.html

$$$$

csChFnd80/03291913072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <Mol_ID> (4,428)
4428

>  <Formula> (4,428)
C12H12ClN

>  <MolWeight> (4,428)
205.68338

>  <Cat> (4,428)
S5604

>  <Name> (4,428)
Diphenylamine Hydrochloride

>  <Synonyms> (4,428)
N-Phenylbenzenamine, Anilinobenzene, C.I. 10355

>  <Target> (4,428)
Others

>  <Form> (4,428)
Hydrochloride

>  <CAS> (4,428)
537-67-7

>  <URL> (4,428)
http://www.selleckchem.com/products/diphenylamine-hydrochloride.html

$$$$

csChFnd80/03291913072D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4199    1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    2.7934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    3.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8330    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  3  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (4,429)
4429

>  <Formula> (4,429)
C5H3N3

>  <MolWeight> (4,429)
105.09742

>  <Cat> (4,429)
S5611

>  <Name> (4,429)
2-cyano-Pyrimidine

>  <Synonyms> (4,429)
N/A

>  <Target> (4,429)
Cysteine Protease

>  <Form> (4,429)
Free Base

>  <CAS> (4,429)
14080-23-0

>  <URL> (4,429)
http://www.selleckchem.com/products/2-cyano-pyrimidine.html

$$$$

csChFnd80/03291913072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.7912    1.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145    2.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020    1.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    2.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9057    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9057    2.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (4,430)
4430

>  <Formula> (4,430)
C6H11NO2

>  <MolWeight> (4,430)
129.15704

>  <Cat> (4,430)
S5612

>  <Name> (4,430)
Isonipecotic acid

>  <Synonyms> (4,430)
4-Piperidinecarboxylic acid, 4-Carboxypiperidine, Hexahydroisonicotinic acid

>  <Target> (4,430)
GABA Receptor

>  <Form> (4,430)
Free Base

>  <CAS> (4,430)
498-94-2

>  <URL> (4,430)
http://www.selleckchem.com/products/isonipecotic-acid.html

$$$$

csChFnd80/03291913072D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.1248    3.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717    2.4726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248    4.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139    1.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203    1.1598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (4,431)
4431

>  <Formula> (4,431)
C3H4N2OS

>  <MolWeight> (4,431)
116.14166

>  <Cat> (4,431)
S5613

>  <Name> (4,431)
2-Thiohydantoin

>  <Synonyms> (4,431)
N/A

>  <Target> (4,431)
Others

>  <Form> (4,431)
Free Base

>  <CAS> (4,431)
503-87-7

>  <URL> (4,431)
http://www.selleckchem.com/products/2-thiohydantoin.html

$$$$

csChFnd80/03291913072D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    5.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    8.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    8.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    6.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    9.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    9.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0418    5.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    3.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0418    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9910    1.4412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (4,432)
4432

>  <Formula> (4,432)
C19H24ClNO

>  <MolWeight> (4,432)
317.85296

>  <Cat> (4,432)
S5656

>  <Name> (4,432)
Diphenylpyraline hydrochloride

>  <Synonyms> (4,432)
N/A

>  <Target> (4,432)
Histamine Receptor

>  <Form> (4,432)
hydrochloride

>  <CAS> (4,432)
132-18-3

>  <URL> (4,432)
http://www.selleckchem.com/products/diphenylpyraline-hydrochloride.html

$$$$

csChFnd80/03291913072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.9059    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    2.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989    0.2347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0542    1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7432    3.8177    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565    1.3193    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    1.2552    0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1674    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1487    0.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5797    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2795    3.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2707    1.3538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6765    3.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5793    4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6589    1.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3626    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3711    4.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7539    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7890    4.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (4,433)
4433

>  <Formula> (4,433)
C17H18N3NaO3S

>  <MolWeight> (4,433)
367.39789

>  <Cat> (4,433)
S5658

>  <Name> (4,433)
Omeprazole Sodium

>  <Synonyms> (4,433)
N/A

>  <Target> (4,433)
Proton Pump

>  <Form> (4,433)
Sodium Salt

>  <CAS> (4,433)
95510-70-6

>  <URL> (4,433)
http://www.selleckchem.com/products/omeprazole-sodium.html

$$$$

csChFnd80/03291913072D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1783    1.4139    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (4,434)
4434

>  <Formula> (4,434)
C20H32ClNO2

>  <MolWeight> (4,434)
353.92658

>  <Cat> (4,434)
S5665

>  <Name> (4,434)
Drofenine Hydrochloride

>  <Synonyms> (4,434)
N/A

>  <Target> (4,434)
Others

>  <Form> (4,434)
hydrochloride

>  <CAS> (4,434)
548-66-3

>  <URL> (4,434)
http://www.selleckchem.com/products/drofenine-hydrochloride.html

$$$$

csChFnd80/03291913072D

 21 20  0  0  0  0  0  0  0  0999 V2000
    7.2935    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    2.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5204    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    4.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    2.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5211    4.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0816    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5063    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    4.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7335    4.9405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    6.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9447    4.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1576    4.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9447    2.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    0.4441    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <Mol_ID> (4,435)
4435

>  <Formula> (4,435)
C16H26ClNO3

>  <MolWeight> (4,435)
315.83554

>  <Cat> (4,435)
S5666

>  <Name> (4,435)
Moxisylyte hydrochloride

>  <Synonyms> (4,435)
thymoxamine hydrochloride

>  <Target> (4,435)
Adrenergic Receptor

>  <Form> (4,435)
hydrochloride

>  <CAS> (4,435)
964-52-3

>  <URL> (4,435)
http://www.selleckchem.com/products/moxisylyte-hydrochloride.html

$$$$

csChFnd80/03291913072D

 23 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.7586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.7586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5462    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
  1  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 16 17  1  0  0  0  0
 15 16  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (4,436)
4436

>  <Formula> (4,436)
C18H24ClNO3

>  <MolWeight> (4,436)
337.84106

>  <Cat> (4,436)
S5669

>  <Name> (4,436)
Isoxsuprine hydrochloride

>  <Synonyms> (4,436)
N/A

>  <Target> (4,436)
Adrenergic Receptor

>  <Form> (4,436)
hydrochloride

>  <CAS> (4,436)
579-56-6

>  <URL> (4,436)
http://www.selleckchem.com/products/isoxsuprine-hydrochloride.html

$$$$

csChFnd80/03291913072D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    6.4294    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (4,437)
4437

>  <Formula> (4,437)
C16H21Cl2N3

>  <MolWeight> (4,437)
326.26404

>  <Cat> (4,437)
S5670

>  <Name> (4,437)
Chloropyramine hydrochloride

>  <Synonyms> (4,437)
Halopyramine hydrochloride

>  <Target> (4,437)
Histamine Receptor

>  <Form> (4,437)
hydrochloride

>  <CAS> (4,437)
6170-42-9

>  <URL> (4,437)
http://www.selleckchem.com/products/chloropyramine-hydrochloride.html

$$$$

csChFnd80/03291913072D

 76 79  0  0  0  0  0  0  0  0999 V2000
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    6.2811    7.2811    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    6.9766    8.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 59 60  1  0  0  0  0
 31 61  1  0  0  0  0
 28 29  1  0  0  0  0
 50 62  1  6  0  0  0
  9 13  1  0  0  0  0
 62 63  1  0  0  0  0
 29 30  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 30 31  1  0  0  0  0
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 13 14  1  0  0  0  0
 66 67  2  0  0  0  0
  1 32  1  6  0  0  0
 67 68  1  0  0  0  0
 68 63  2  0  0  0  0
  5  6  2  0  0  0  0
 66 69  1  0  0  0  0
  2 33  1  0  0  0  0
 67 70  1  0  0  0  0
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 70 71  1  0  0  0  0
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 34 35  2  0  0  0  0
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 15 16  1  0  0  0  0
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M  END
>  <Mol_ID> (4,438)
4438

>  <Formula> (4,438)
C58H80Cl2N2O14

>  <MolWeight> (4,438)
1100.1668

>  <Cat> (4,438)
S5673

>  <Name> (4,438)
Mivacurium chloride

>  <Synonyms> (4,438)
N/A

>  <Target> (4,438)
Others

>  <Form> (4,438)
chloride

>  <CAS> (4,438)
106861-44-3

>  <URL> (4,438)
http://www.selleckchem.com/products/mivacurium-chloride.html

$$$$

csChFnd80/03291913072D

 37 35  0  0  0  0  0  0  0  0999 V2000
    7.4865    5.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2578    4.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16  3  2  0  0  0  0
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 28 24  1  0  0  0  0
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 31 30  1  0  0  0  0
 32 30  1  0  0  0  0
 33 30  1  0  0  0  0
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 35 34  1  0  0  0  0
M  END
>  <Mol_ID> (4,439)
4439

>  <Formula> (4,439)
C19H28ClN5O12

>  <MolWeight> (4,439)
553.90492

>  <Cat> (4,439)
S5674

>  <Name> (4,439)
Lodoxamide Tromethamine

>  <Synonyms> (4,439)
Alomide, Lodoxamidetromethamine

>  <Target> (4,439)
Immunology & Inflamm

>  <Form> (4,439)
tromethamide salt

>  <CAS> (4,439)
63610-09-3

>  <URL> (4,439)
http://www.selleckchem.com/products/lodoxamide-tromethamine.html

$$$$

csChFnd80/03291913072D

 14 14  0  0  0  0  0  0  0  0999 V2000
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    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1789    1.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (4,440)
4440

>  <Formula> (4,440)
C6H7N5O3

>  <MolWeight> (4,440)
197.15148

>  <Cat> (4,440)
S5677

>  <Name> (4,440)
Xanthopterin Hydrate

>  <Synonyms> (4,440)
N/A

>  <Target> (4,440)
Others

>  <Form> (4,440)
Hydrate

>  <CAS> (4,440)
5979-01-1

>  <URL> (4,440)
http://www.selleckchem.com/products/xanthopterin-hydrate.html

$$$$

csChFnd80/03291913072D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.2886    9.3130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2886    7.9130    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.5010   10.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761   10.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    7.2130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5010    7.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    9.3130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8637    9.3130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6157    8.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    7.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    7.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512   10.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    7.2130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    9.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    7.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264   10.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    7.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    7.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    5.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    7.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    5.7586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    4.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    5.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886   10.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    5.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5687   10.4213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198    1.4771    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5428    1.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4621    1.4771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198    2.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  1  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 26  1  1  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  1  0  0  0
  8 12  1  6  0  0  0
  8 10  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  2  0  0  0  0
M  END
>  <Mol_ID> (4,441)
4441

>  <Formula> (4,441)
C20H24N2O6S

>  <MolWeight> (4,441)
420.47936

>  <Cat> (4,441)
S5679

>  <Name> (4,441)
Dolasetron Mesylate

>  <Synonyms> (4,441)
Anzemet hydrate

>  <Target> (4,441)
5-HT Receptor

>  <Form> (4,441)
Mesylate

>  <CAS> (4,441)
115956-13-3

>  <URL> (4,441)
http://www.selleckchem.com/products/dolasetron-mesylate.html

$$$$

csChFnd80/03291913072D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (4,442)
4442

>  <Formula> (4,442)
C19H32O2

>  <MolWeight> (4,442)
292.45618

>  <Cat> (4,442)
S5682

>  <Name> (4,442)
Methyl linolenate

>  <Synonyms> (4,442)
Linolenic acid methyl ester, Methyl alpha-linolenate

>  <Target> (4,442)
Others

>  <Form> (4,442)
Free Base

>  <CAS> (4,442)
301-00-8

>  <URL> (4,442)
http://www.selleckchem.com/products/methyl-linolenate.html

$$$$

csChFnd80/03291913072D

 37 34  0  0  0  0  0  0  0  0999 V2000
   15.2177    9.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0079   10.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4301   10.2497    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.2046    8.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7929    9.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4301   11.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6465    9.5474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9869    7.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7772    8.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5805   10.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6631   12.3568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5647    7.4771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6631   13.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4824   14.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9082   14.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5303    7.4055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.5303    6.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5303    8.8055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9303    7.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1303    7.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   25.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   25.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5104    2.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3006    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7228    2.7863    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.4972    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0856    2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7228    4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9392    2.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2796    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0698    0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8732    2.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9558    4.8934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8574    0.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9558    6.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7751    6.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2009    6.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 30 31  2  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (4,443)
4443

>  <Formula> (4,443)
C22H40N2O12S

>  <MolWeight> (4,443)
556.6242

>  <Cat> (4,443)
S5683

>  <Name> (4,443)
Isoproterenol sulfate dihydrate

>  <Synonyms> (4,443)
N/A

>  <Target> (4,443)
Adrenergic Receptor

>  <Form> (4,443)
dihydrate

>  <CAS> (4,443)
299-95-6

>  <URL> (4,443)
http://www.selleckchem.com/products/isoproterenol-sulfate-dihydrate.html

$$$$

csChFnd80/03291913072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4342    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    4.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    3.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    5.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108    3.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0774    4.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2603    2.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569    0.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (4,444)
4444

>  <Formula> (4,444)
C15H14O3

>  <MolWeight> (4,444)
242.26986

>  <Cat> (4,444)
S5684

>  <Name> (4,444)
Lapachol

>  <Synonyms> (4,444)
Tecomin, CI75490, Bethabarra wood, Greenhartin

>  <Target> (4,444)
Anti-infection

>  <Form> (4,444)
Free Base

>  <CAS> (4,444)
84-79-7

>  <URL> (4,444)
http://www.selleckchem.com/products/lapachol.html

$$$$

csChFnd80/03291913072D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.0787    2.1178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8783    2.8222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2883    2.8222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0655    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641    2.1178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8871    4.2178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8649    1.4178    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2883    4.2178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6176    2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591    2.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    3.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0877    4.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    4.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6176    4.6432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3017    5.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4328    3.5356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4591    0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451    2.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0695    5.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8374    3.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4253    6.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1568    7.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8861    7.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0877    3.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404    1.4305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 28  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  6 15  1  1  0  0  0
  8 16  1  0  0  0  0
  8 17  1  1  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 16 21  1  1  0  0  0
 16 18  1  0  0  0  0
 18 22  1  6  0  0  0
 19 23  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
  3 29  1  6  0  0  0
M  END
>  <Mol_ID> (4,445)
4445

>  <Formula> (4,445)
C22H29FO4

>  <MolWeight> (4,445)
376.4616632

>  <Cat> (4,445)
S5685

>  <Name> (4,445)
Desoximetasone

>  <Synonyms> (4,445)
Desoxymethasone, Desoximetasonum

>  <Target> (4,445)
Glucocorticoid Recep

>  <Form> (4,445)
Free Base

>  <CAS> (4,445)
382-67-2

>  <URL> (4,445)
http://www.selleckchem.com/products/desoximetasone.html

$$$$

csChFnd80/03291913072D

 19 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507    0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    5.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3965    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1430    0.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9659    1.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 12  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (4,446)
4446

>  <Formula> (4,446)
C15H8N2O2

>  <MolWeight> (4,446)
248.23622

>  <Cat> (4,446)
S5686

>  <Name> (4,446)
Tryptanthrin

>  <Synonyms> (4,446)
N/A

>  <Target> (4,446)
Immunology & Inflamm

>  <Form> (4,446)
Free Base

>  <CAS> (4,446)
13220-57-0

>  <URL> (4,446)
http://www.selleckchem.com/products/tryptanthrin.html

$$$$

csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1839    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    4.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    0.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (4,447)
4447

>  <Formula> (4,447)
C9H10O3

>  <MolWeight> (4,447)
166.1739

>  <Cat> (4,447)
S5689

>  <Name> (4,447)
Tropic acid

>  <Synonyms> (4,447)
2-Phenylhydracrylic acid, Tropate, alpha-(Hydroxymethyl)phenylacetic acid

>  <Target> (4,447)
Others

>  <Form> (4,447)
Free Base

>  <CAS> (4,447)
529-64-6

>  <URL> (4,447)
http://www.selleckchem.com/products/tropic-acid.html

$$$$

csChFnd80/03291913072D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4344    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    2.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439    2.5386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7741    0.2988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    4.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5832    1.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    4.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    4.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    4.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0271    4.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    6.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (4,448)
4448

>  <Formula> (4,448)
C10H13N5

>  <MolWeight> (4,448)
203.24372

>  <Cat> (4,448)
S5690

>  <Name> (4,448)
Triacanthine

>  <Synonyms> (4,448)
N/A

>  <Target> (4,448)
Others

>  <Form> (4,448)
Free Base

>  <CAS> (4,448)
2365-40-4

>  <URL> (4,448)
http://www.selleckchem.com/products/triacanthine.html

$$$$

csChFnd80/03291913072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.0124    1.9124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (4,449)
4449

>  <Formula> (4,449)
C12H20O2

>  <MolWeight> (4,449)
196.286

>  <Cat> (4,449)
S5691

>  <Name> (4,449)
Terpinyl Acetate

>  <Synonyms> (4,449)
alpha-Terpinyl acetate

>  <Target> (4,449)
Others

>  <Form> (4,449)
Acetate

>  <CAS> (4,449)
80-26-2

>  <URL> (4,449)
http://www.selleckchem.com/products/terpinyl-acetate.html

$$$$

csChFnd80/03291913072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (4,450)
4450

>  <Formula> (4,450)
C15H14O3

>  <MolWeight> (4,450)
242.26986

>  <Cat> (4,450)
S5692

>  <Name> (4,450)
Mexenone

>  <Synonyms> (4,450)
Benzophenone-10

>  <Target> (4,450)
Others

>  <Form> (4,450)
Free Base

>  <CAS> (4,450)
1641-17-4

>  <URL> (4,450)
http://www.selleckchem.com/products/mexenone.html

$$$$

csChFnd80/03291913072D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.7815    3.9508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8533    5.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870    3.7148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2599    2.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3587    1.5611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6384    2.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167    2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9940    6.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9940    4.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2285    3.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4472    4.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4472    6.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2146    6.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8358    0.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9802    1.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2142    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789    0.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9454    2.0212    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  1  4  1  6  0  0  0
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M  END
>  <Mol_ID> (4,451)
4451

>  <Formula> (4,451)
C15H23ClN2O

>  <MolWeight> (4,451)
282.80892

>  <Cat> (4,451)
S5693

>  <Name> (4,451)
Levomilnacipran Hydrochloride

>  <Synonyms> (4,451)
N/A

>  <Target> (4,451)
5-HT Receptor

>  <Form> (4,451)
Hydrochloride

>  <CAS> (4,451)
175131-60-9

>  <URL> (4,451)
http://www.selleckchem.com/products/levomilnacipran-hydrochloride.html

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,452)
4452

>  <Formula> (4,452)
C61H93N19O15S

>  <MolWeight> (4,452)
1364.57442

>  <Cat> (4,452)
S5695

>  <Name> (4,452)
Icatibant Acetate

>  <Synonyms> (4,452)
N/A

>  <Target> (4,452)
Others

>  <Form> (4,452)
Acetate

>  <CAS> (4,452)
138614-30-9

>  <URL> (4,452)
http://www.selleckchem.com/products/icatibant-acetate.html

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,453)
4453

>  <Formula> (4,453)
C16H16N4O2S2

>  <MolWeight> (4,453)
360.45384

>  <Cat> (4,453)
S5696

>  <Name> (4,453)
JNJ0966

>  <Synonyms> (4,453)
N/A

>  <Target> (4,453)
Others

>  <Form> (4,453)
Free Base

>  <CAS> (4,453)
315705-75-0

>  <URL> (4,453)
http://www.selleckchem.com/products/jnj0966.html

$$$$

csChFnd80/03291913072D

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    2.1000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.9876    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876    5.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9124    5.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9018    0.4574    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
>  <Mol_ID> (4,454)
4454

>  <Formula> (4,454)
C23H33IN2O

>  <MolWeight> (4,454)
480.42539

>  <Cat> (4,454)
S5697

>  <Name> (4,454)
Isopropamide Iodide

>  <Synonyms> (4,454)
N/A

>  <Target> (4,454)
Others

>  <Form> (4,454)
Iodide

>  <CAS> (4,454)
71-81-8

>  <URL> (4,454)
http://www.selleckchem.com/products/isopropamide-Iodide.html

$$$$

csChFnd80/03291913072D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.9413    4.6726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4946    6.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2239    5.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9817    6.6708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6294    8.1014    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.4371    4.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532    6.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    8.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4169    8.8014    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6355    4.9039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8480    4.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0532    2.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.2563    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4687    4.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6812    2.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6812    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427    3.3048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211    7.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239    3.9125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638    7.5592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544    6.6991    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.2617    6.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2 25  1  6  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 26  1  1  0  0  0
  5  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  6  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  1  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (4,455)
4455

>  <Formula> (4,455)
C17H24BrNO6

>  <MolWeight> (4,455)
418.27956

>  <Cat> (4,455)
S5699

>  <Name> (4,455)
Scopolamine N-Oxide HydrobroMide Monohydrate

>  <Synonyms> (4,455)
Hyoscine N-oxide HydrobroMide Monohydrate, Genoscopolamine HydrobroMide Monohydrate

>  <Target> (4,455)
AChR

>  <Form> (4,455)
Monohydrate

>  <CAS> (4,455)
6106-81-6

>  <URL> (4,455)
http://www.selleckchem.com/products/scopolamine-n-oxide-hydrobromide-monohydrate.html

$$$$

csChFnd80/03291913072D

 31 32  0  0  0  0  0  0  0  0999 V2000
    6.0499    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    2.1042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8448    2.8084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6397    4.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2697    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4748    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    2.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    5.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3392    5.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    0.7127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4797    2.0958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6446    6.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7640    5.8154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5443    3.7196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    5.1281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9143    5.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4894    5.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.1365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1194    3.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2149    4.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597    3.5042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6945    2.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  3  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 30  1  1  0  0  0
  3  7  1  6  0  0  0
 10  3  1  0  0  0  0
  4  7  1  0  0  0  0
 16  4  2  0  0  0  0
 21  4  1  0  0  0  0
  9  5  2  0  0  0  0
 14  6  1  0  0  0  0
  8 13  1  1  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 17 11  1  0  0  0  0
 18 11  2  0  0  0  0
 12 19  1  0  0  0  0
 22 13  1  0  0  0  0
 14 23  1  1  0  0  0
 19 20  1  0  0  0  0
 19 25  1  6  0  0  0
 20 24  1  0  0  0  0
 27 21  1  0  0  0  0
 21 28  1  1  0  0  0
 24 22  1  0  0  0  0
 24 26  1  6  0  0  0
 29 27  1  0  0  0  0
 15 31  1  1  0  0  0
M  END
>  <Mol_ID> (4,456)
4456

>  <Formula> (4,456)
C23H36O7

>  <MolWeight> (4,456)
424.52774

>  <Cat> (4,456)
S5713

>  <Name> (4,456)
Pravastatin

>  <Synonyms> (4,456)
N/A

>  <Target> (4,456)
HMG-CoA Reductase

>  <Form> (4,456)
Free Base

>  <CAS> (4,456)
81093-37-0

>  <URL> (4,456)
http://www.selleckchem.com/products/pravastatin.html

$$$$

csChFnd80/03291913072D

 41 44  0  0  0  0  0  0  0  0999 V2000
    5.9799    4.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3816    4.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702    5.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415    3.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8405    5.8870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910    3.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160    6.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458    6.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513    3.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6899    2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1784    6.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6001    2.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5854    3.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7341    8.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9766    7.7377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441    5.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9058    2.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    1.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1565    5.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4026    1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3910    2.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9548    8.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    8.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522    8.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542    1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5130    5.6439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8023    1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819    9.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951    7.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4911    4.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8914    6.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6116    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572   10.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    7.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8476    4.9884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    9.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8257    3.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2260    6.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1822    4.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1603    3.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5606    5.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 17 25  2  0  0  0  0
 18 25  1  0  0  0  0
 26 19  1  0  0  0  0
 20 27  1  0  0  0  0
 21 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  1  0  0  0
 27 32  1  0  0  0  0
 28 33  2  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END
>  <Mol_ID> (4,457)
4457

>  <Formula> (4,457)
C33H35FN2O5

>  <MolWeight> (4,457)
558.6398032

>  <Cat> (4,457)
S5715

>  <Name> (4,457)
atorvastatin

>  <Synonyms> (4,457)
N/A

>  <Target> (4,457)
HMG-CoA Reductase

>  <Form> (4,457)
Free Base

>  <CAS> (4,457)
110862-48-1

>  <URL> (4,457)
http://www.selleckchem.com/products/atorvastatin.html

$$$$

csChFnd80/03291913072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.8459    5.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    6.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    6.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    4.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2650    5.6599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3352    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  5 10  2  0  0  0  0
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 16 20  2  0  0  0  0
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 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
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 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (4,458)
4458

>  <Formula> (4,458)
C22H24N2O2

>  <MolWeight> (4,458)
348.43816

>  <Cat> (4,458)
S5718

>  <Name> (4,458)
Acrivastine

>  <Synonyms> (4,458)
N/A

>  <Target> (4,458)
Histamine Receptor

>  <Form> (4,458)
Free Base

>  <CAS> (4,458)
87848-99-5

>  <URL> (4,458)
http://www.selleckchem.com/products/acrivastine.html

$$$$

csChFnd80/03291913072D

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 49 54  1  1  0  0  0
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  5 47  1  6  0  0  0
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M  END
>  <Mol_ID> (4,459)
4459

>  <Formula> (4,459)
C38H46F4N6O9S

>  <MolWeight> (4,459)
838.8652528

>  <Cat> (4,459)
S5720

>  <Name> (4,459)
Glecaprevir

>  <Synonyms> (4,459)
N/A

>  <Target> (4,459)
HCV Protease

>  <Form> (4,459)
Free Base

>  <CAS> (4,459)
1365970-03-1

>  <URL> (4,459)
http://www.selleckchem.com/products/glecaprevir.html

$$$$

csChFnd80/03291913072D

 23 19  0  0  0  0  0  0  0  0999 V2000
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  1  3  1  0  0  0  0
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 15 17  1  0  0  0  0
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 16 20  2  0  0  0  0
M  END
>  <Mol_ID> (4,460)
4460

>  <Formula> (4,460)
C10H12CaN2Na2O8

>  <MolWeight> (4,460)
374.26842

>  <Cat> (4,460)
S5721

>  <Name> (4,460)
edetate calcium disodium

>  <Synonyms> (4,460)
EDTA calcium disodium

>  <Target> (4,460)
Others

>  <Form> (4,460)
disodium salt

>  <CAS> (4,460)
62-33-9

>  <URL> (4,460)
http://www.selleckchem.com/products/edetate-calcium-disodium.html

$$$$

csChFnd80/03291913072D

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   20.0221    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2185    3.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2285    2.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0221    0.0383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9781    5.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  4  8  2  0  0  0  0
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  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
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 17 21  2  0  0  0  0
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 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 37 38  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  2  0  0  0  0
 14 42  1  0  0  0  0
 14 43  2  0  0  0  0
 13 44  1  0  0  0  0
  4 45  1  0  0  0  0
M  END
>  <Mol_ID> (4,461)
4461

>  <Formula> (4,461)
C36H32N2O7

>  <MolWeight> (4,461)
604.64848

>  <Cat> (4,461)
S5722

>  <Name> (4,461)
Oxantel Pamoate

>  <Synonyms> (4,461)
N/A

>  <Target> (4,461)
Anti-infection

>  <Form> (4,461)
pamoate salt

>  <CAS> (4,461)
68813-55-8

>  <URL> (4,461)
http://www.selleckchem.com/products/oxantel-pamoate.html

$$$$

csChFnd80/03291913072D

 23 24  0  0  0  0  0  0  0  0999 V2000
   12.1240    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4868    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
 10 14  1  0  0  0  0
  7 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (4,462)
4462

>  <Formula> (4,462)
C15H12I3NO4

>  <MolWeight> (4,462)
650.97349

>  <Cat> (4,462)
S5726

>  <Name> (4,462)
Triiodothyronine

>  <Synonyms> (4,462)
T3

>  <Target> (4,462)
Others

>  <Form> (4,462)
Free Base

>  <CAS> (4,462)
 6893-02-3

>  <URL> (4,462)
http://www.selleckchem.com/products/triiodothyronine.html

$$$$

csChFnd80/03291913072D

 15 17  0  0  0  0  0  0  0  0999 V2000
    1.2105    2.8062    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4208    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (4,463)
4463

>  <Formula> (4,463)
C13H16N2

>  <MolWeight> (4,463)
200.27954

>  <Cat> (4,463)
S5727

>  <Name> (4,463)
Tetryzoline

>  <Synonyms> (4,463)
Tetrahydrozoline

>  <Target> (4,463)
Adrenergic Receptor

>  <Form> (4,463)
Free Base

>  <CAS> (4,463)
84-22-0

>  <URL> (4,463)
http://www.selleckchem.com/products/tetryzoline.html

$$$$

csChFnd80/03291913072D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2804    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    4.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
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  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (4,464)
4464

>  <Formula> (4,464)
C12H18N2O4

>  <MolWeight> (4,464)
254.28232

>  <Cat> (4,464)
S5735

>  <Name> (4,464)
Midodrine

>  <Synonyms> (4,464)
N/A

>  <Target> (4,464)
Adrenergic Receptor

>  <Form> (4,464)
Free Base

>  <CAS> (4,464)
42794-76-3

>  <URL> (4,464)
http://www.selleckchem.com/products/midodrine.html

$$$$

csChFnd80/03291913072D

 66 71  0  0  0  0  0  0  0  0999 V2000
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   11.4686   11.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9240    8.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8993   13.0837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5296   12.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 50 53  1  0  0  0  0
 50 54  1  0  0  0  0
 51 55  1  0  0  0  0
 51 56  2  0  0  0  0
 52 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 61 63  2  0  0  0  0
 62 64  1  0  0  0  0
 63 65  1  0  0  0  0
 64 65  2  0  0  0  0
M  END
>  <Mol_ID> (4,465)
4465

>  <Formula> (4,465)
C48H56N6O8S2

>  <MolWeight> (4,465)
909.12364

>  <Cat> (4,465)
S5736

>  <Name> (4,465)
Benzathine penicilline

>  <Synonyms> (4,465)
benzathine penicillin G

>  <Target> (4,465)
Anti-infection

>  <Form> (4,465)
Free Base

>  <CAS> (4,465)
1538-09-6 

>  <URL> (4,465)
http://www.selleckchem.com/products/benzathine-penicilline.html

$$$$

csChFnd80/03291913072D

 27 28  0  0  0  0  0  0  0  0999 V2000
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0  0  0  0
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  5  7  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  1  0  0  0  0
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 13 19  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 27 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (4,466)
4466

>  <Formula> (4,466)
C20H24Cl2N2O3

>  <MolWeight> (4,466)
411.32216

>  <Cat> (4,466)
S5737

>  <Name> (4,466)
Diclofenac Epolamine

>  <Synonyms> (4,466)
DHEP, DIEP, diclofenac hydroxyethylpyrrolidine

>  <Target> (4,466)
Immunology & Inflamm

>  <Form> (4,466)
Epolamine

>  <CAS> (4,466)
119623-66-4

>  <URL> (4,466)
http://www.selleckchem.com/products/diclofenac-epolamine.html

$$$$

csChFnd80/03291913072D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.9801    2.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6410    2.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4209    2.0059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   15.8438    0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2095    2.6962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4246    2.6962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6410    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1723    3.5529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3712    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  9  1  0  0  0  0
  6  1  1  0  0  0  0
  7 13  1  0  0  0  0
  8  3  2  0  0  0  0
  9 28  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  4  2  0  0  0  0
 18  3  1  0  0  0  0
 19 29  1  0  0  0  0
 20 11  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 23 17  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 10 26  1  1  0  0  0
  9 27  1  6  0  0  0
 28 19  1  0  0  0  0
 29 10  1  0  0  0  0
 14  8  1  0  0  0  0
 21 12  2  0  0  0  0
  7  4  1  0  0  0  0
 23 20  2  0  0  0  0
  2  5  1  0  0  0  0
  6 30  1  1  0  0  0
  5 31  1  1  0  0  0
M  END
>  <Mol_ID> (4,467)
4467

>  <Formula> (4,467)
C22H25F2NO4

>  <MolWeight> (4,467)
405.4350064

>  <Cat> (4,467)
S5739

>  <Name> (4,467)
Nebivolol

>  <Synonyms> (4,467)
Bystolic

>  <Target> (4,467)
Adrenergic Receptor

>  <Form> (4,467)
Free Base

>  <CAS> (4,467)
118457-14-0

>  <URL> (4,467)
http://www.selleckchem.com/products/nebivolol.html

$$$$

csChFnd80/03291913072D

 23 27  0  0  0  0  0  0  0  0999 V2000
    4.8496    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  6  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  5  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
 10  2  2  0  0  0  0
 11  4  1  0  0  0  0
 12  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  2  0  0  0  0
 16  7  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 12  1  0  0  0  0
 20 18  1  0  0  0  0
  6  3  1  0  0  0  0
 14  8  1  0  0  0  0
 20 12  1  0  0  0  0
 19 17  2  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 11  1  0  0  0  0
  7 23  1  6  0  0  0
M  END
>  <Mol_ID> (4,468)
4468

>  <Formula> (4,468)
C19H24N2O

>  <MolWeight> (4,468)
296.40666

>  <Cat> (4,468)
S5740

>  <Name> (4,468)
Palonosetron

>  <Synonyms> (4,468)
RS25259, RS 25259 197

>  <Target> (4,468)
5-HT Receptor

>  <Form> (4,468)
Free Base

>  <CAS> (4,468)
135729-61-2 

>  <URL> (4,468)
http://www.selleckchem.com/products/palonosetron.html

$$$$

csChFnd80/03291913072D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.7366    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5341    2.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4366    4.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    3.5755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8811    2.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8336    4.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351    5.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257    0.4847    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1017    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8710    1.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
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 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
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 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (4,469)
4469

>  <Formula> (4,469)
C21H25N3O2S

>  <MolWeight> (4,469)
383.5071

>  <Cat> (4,469)
S5741

>  <Name> (4,469)
Quetiapine

>  <Synonyms> (4,469)
N/A

>  <Target> (4,469)
Others

>  <Form> (4,469)
Free Base

>  <CAS> (4,469)
111974-69-7

>  <URL> (4,469)
http://www.selleckchem.com/products/quetiapine.html

$$$$

csChFnd80/03291913072D

 44 42  0  0  0  0  0  0  0  0999 V2000
   14.5492    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    4.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    7.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7334    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1334    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
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  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 18 20  1  0  0  0  0
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 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
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 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 44  2  0  0  0  0
M  END
>  <Mol_ID> (4,470)
4470

>  <Formula> (4,470)
C26H52N6O11S

>  <MolWeight> (4,470)
656.78968

>  <Cat> (4,470)
S5742

>  <Name> (4,470)
Deferoxamine mesylate

>  <Synonyms> (4,470)
desferrioxamine B

>  <Target> (4,470)
Others

>  <Form> (4,470)
mesylate

>  <CAS> (4,470)
138-14-7

>  <URL> (4,470)
http://www.selleckchem.com/products/deferoxamine-mesylate.html

$$$$

csChFnd80/03291913072D

 20 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (4,471)
4471

>  <Formula> (4,471)
C18H30O2

>  <MolWeight> (4,471)
278.4296

>  <Cat> (4,471)
S5743

>  <Name> (4,471)
¦Ã-Linolenic acid

>  <Synonyms> (4,471)
N/A

>  <Target> (4,471)
Others

>  <Form> (4,471)
Free Base

>  <CAS> (4,471)
506-26-3

>  <URL> (4,471)
http://www.selleckchem.com/products/linolenic-acid.html

$$$$

csChFnd80/03291913072D

 62 65  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,472)
4472

>  <Formula> (4,472)
C43H74N2O14

>  <MolWeight> (4,472)
843.05266

>  <Cat> (4,472)
S5744

>  <Name> (4,472)
Spiramycin I

>  <Synonyms> (4,472)
foromacidin A

>  <Target> (4,472)
Anti-infection

>  <Form> (4,472)
Free Base

>  <CAS> (4,472)
24916-50-5

>  <URL> (4,472)
http://www.selleckchem.com/products/spiramycin-i.html

$$$$

csChFnd80/03291913072D

 32 26  0  0  0  0  0  0  0  0999 V2000
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    0.0292    6.4433    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.5079    6.4053    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1383    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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    9.4622    2.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2497    2.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  5 13  1  0  0  0  0
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  5 17  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 11 21  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 11 25  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
  8 29  1  0  0  0  0
A   32
xH2O
M  END
>  <Mol_ID> (4,473)
4473

>  <Formula> (4,473)
C14H18CaN3Na3O10R

>  <MolWeight> (4,473)
497.35413

>  <Cat> (4,473)
S5746

>  <Name> (4,473)
pentetate calcium trisodium hydrate

>  <Synonyms> (4,473)
Ca-DTPA

>  <Target> (4,473)
Others

>  <Form> (4,473)
trisodium hydrate

>  <CAS> (4,473)
207226-35-5

>  <URL> (4,473)
http://www.selleckchem.com/products/pentetate-calcium-trisodium-hydrate.html

$$$$

csChFnd80/03291913072D

 25 25  0  0  0  0  0  0  0  0999 V2000
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  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  6  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (4,474)
4474

>  <Formula> (4,474)
C16H22N2O6S

>  <MolWeight> (4,474)
370.42068

>  <Cat> (4,474)
S5747

>  <Name> (4,474)
Morantel tartrate

>  <Synonyms> (4,474)
CP-12009-18 tartrate, UK 296418 tartrate

>  <Target> (4,474)
AChR

>  <Form> (4,474)
tartrate

>  <CAS> (4,474)
26155-31-7

>  <URL> (4,474)
http://www.selleckchem.com/products/morantel-tartrate.html

$$$$

csChFnd80/03291913072D

 30 32  0  0  0  0  0  0  0  0999 V2000
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    6.0437    5.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
 11  5  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  6  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  1  0  0  0
 18 24  1  1  0  0  0
 18 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
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 23 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (4,475)
4475

>  <Formula> (4,475)
C21H24O9

>  <MolWeight> (4,475)
420.40986

>  <Cat> (4,475)
S5748

>  <Name> (4,475)
4¡ä-Deoxyphlorizin

>  <Synonyms> (4,475)
N/A

>  <Target> (4,475)
Others

>  <Form> (4,475)
Free Base

>  <CAS> (4,475)
4319-68-0

>  <URL> (4,475)
http://www.selleckchem.com/products/4-deoxyphlorizin.html

$$$$

csChFnd80/03291913072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6556    2.7735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8764    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2173    2.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
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 13 18  2  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (4,476)
4476

>  <Formula> (4,476)
C17H19ClN2S

>  <MolWeight> (4,476)
318.86416

>  <Cat> (4,476)
S5749

>  <Name> (4,476)
Chlorpromazine

>  <Synonyms> (4,476)
N/A

>  <Target> (4,476)
Others

>  <Form> (4,476)
Free Base

>  <CAS> (4,476)
50-53-3

>  <URL> (4,476)
http://www.selleckchem.com/products/chlorpromazine.html

$$$$

csChFnd80/03291913072D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4408    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
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  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (4,477)
4477

>  <Formula> (4,477)
C8H12ClNO3

>  <MolWeight> (4,477)
205.63878

>  <Cat> (4,477)
S5750

>  <Name> (4,477)
DL-Norepinephrine hydrochloride

>  <Synonyms> (4,477)
noradrenaline hydrochloride

>  <Target> (4,477)
Adrenergic Receptor

>  <Form> (4,477)
hydrochloride

>  <CAS> (4,477)
55-27-6

>  <URL> (4,477)
http://www.selleckchem.com/products/dl-norepinephrine-hydrochloride.html

$$$$

csChFnd80/03291913072D

 50 56  0  0  0  0  0  0  0  0999 V2000
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   11.3099    4.1495    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   12.1998    0.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4844    0.1353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3546    1.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2045    2.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5834    2.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7264    3.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6184    4.6469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9204    5.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8420    6.0290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1506    6.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7568    6.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4481    6.4160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3630    7.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6586    8.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0302    6.8722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9928    7.8124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0363    8.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1735    8.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6105   10.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407    8.5193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6306    9.2233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6351   10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294   12.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192   13.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045   12.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103   10.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159    8.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    9.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    7.1272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679    6.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331    4.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260    5.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    6.4234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8362    7.1194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1662    6.6824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4346    4.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8346    4.9527    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.8346    3.5527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8346    6.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2346    4.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188    5.9104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780    5.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  3 10  2  0  0  0  0
 10 11  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
  2 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 29 34  2  0  0  0  0
 27 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 26 42  1  0  0  0  0
 42 43  1  0  0  0  0
 22 43  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
 41 49  1  1  0  0  0
 42 50  1  6  0  0  0
M  END
>  <Mol_ID> (4,478)
4478

>  <Formula> (4,478)
C34H41N5O8S

>  <MolWeight> (4,478)
679.78304

>  <Cat> (4,478)
S5751

>  <Name> (4,478)
Dihydroergotamine Mesylate 

>  <Synonyms> (4,478)
Dihydroergotamine mesilate

>  <Target> (4,478)
Adrenergic Receptor

>  <Form> (4,478)
Mesylate 

>  <CAS> (4,478)
6190-39-2

>  <URL> (4,478)
http://www.selleckchem.com/products/dihydroergotamine-mesylate.html

$$$$

csChFnd80/03291913072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.1938    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5906    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869    2.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058    0.0059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2786    2.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976    0.0453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0870    2.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6806    2.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6975    0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3875    1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7844    1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (4,479)
4479

>  <Formula> (4,479)
C12H12N2

>  <MolWeight> (4,479)
184.23708

>  <Cat> (4,479)
S5752

>  <Name> (4,479)
Abametapir

>  <Synonyms> (4,479)
HA-44, BRN 0123183

>  <Target> (4,479)
Others

>  <Form> (4,479)
Free Base

>  <CAS> (4,479)
1762-34-1

>  <URL> (4,479)
http://www.selleckchem.com/products/abametapir.html

$$$$

csChFnd80/03291913072D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.9900    0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214    0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    2.3687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618    1.5035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4312    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4944    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408    4.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081    5.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293    5.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829    3.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8312    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4312    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8312    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5312    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    7.0728    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6312    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9312    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6312    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0311    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7311    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8310    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7311    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0311    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9312    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6312    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
  8 13  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 17  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
 10 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 19 28  2  0  0  0  0
 23 28  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  2  0  0  0  0
 17 29  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (4,480)
4480

>  <Formula> (4,480)
C24H19FN2O3

>  <MolWeight> (4,480)
402.4176632

>  <Cat> (4,480)
S5753

>  <Name> (4,480)
Setipiprant(ACT-129968, KYTH-105)

>  <Synonyms> (4,480)
N/A

>  <Target> (4,480)
Immunology & Inflamm

>  <Form> (4,480)
Free Base

>  <CAS> (4,480)
866460-33-5

>  <URL> (4,480)
http://www.selleckchem.com/products/act-129968-setipiprant.html

$$$$

csChFnd80/03291913072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0590    0.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0492    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    0.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    2.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    2.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4715    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <Mol_ID> (4,481)
4481

>  <Formula> (4,481)
C11H14O2

>  <MolWeight> (4,481)
178.22766

>  <Cat> (4,481)
S5755

>  <Name> (4,481)
Methyl Eugenol

>  <Synonyms> (4,481)
4-allylveratrole, eugenyl methyl ether, O-methyleugenol

>  <Target> (4,481)
Others

>  <Form> (4,481)
Free Base

>  <CAS> (4,481)
93-15-2

>  <URL> (4,481)
http://www.selleckchem.com/products/methyl-eugenol.html

$$$$

csChFnd80/03291913072D

 21 20  0  0  0  0  0  0  0  0999 V2000
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (4,482)
4482

>  <Formula> (4,482)
C19H38O2

>  <MolWeight> (4,482)
298.50382

>  <Cat> (4,482)
S5756

>  <Name> (4,482)
Methyl Stearate

>  <Synonyms> (4,482)
Methyl Octadecanoate, Stearic Acid methyl ester

>  <Target> (4,482)
Others

>  <Form> (4,482)
Free Base

>  <CAS> (4,482)
112-61-8

>  <URL> (4,482)
http://www.selleckchem.com/products/methyl-stearate.html

$$$$

csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (4,483)
4483

>  <Formula> (4,483)
C10H12O2

>  <MolWeight> (4,483)
164.20108

>  <Cat> (4,483)
S5757

>  <Name> (4,483)
Isoeugenol

>  <Synonyms> (4,483)
4-Propenylguaiacol

>  <Target> (4,483)
Anti-infection

>  <Form> (4,483)
Free Base

>  <CAS> (4,483)
97-54-1

>  <URL> (4,483)
http://www.selleckchem.com/products/isoeugenol.html

$$$$

csChFnd80/03291913072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
>  <Mol_ID> (4,484)
4484

>  <Formula> (4,484)
C10H10O3

>  <MolWeight> (4,484)
178.1846

>  <Cat> (4,484)
S5758

>  <Name> (4,484)
2-Methoxycinnamic acid

>  <Synonyms> (4,484)
AI3-11206

>  <Target> (4,484)
Others

>  <Form> (4,484)
Free Base

>  <CAS> (4,484)
1533716

>  <URL> (4,484)
http://www.selleckchem.com/products/2-methoxycinnamic-acid.html

$$$$

csChFnd80/03291913072D

 21 20  0  0  0  0  0  0  0  0999 V2000
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (4,485)
4485

>  <Formula> (4,485)
C19H34O2

>  <MolWeight> (4,485)
294.47206

>  <Cat> (4,485)
S5759

>  <Name> (4,485)
Methyl linoleate

>  <Synonyms> (4,485)
Linoleic acid methyl ester

>  <Target> (4,485)
Others

>  <Form> (4,485)
Free Base

>  <CAS> (4,485)
112-63-0

>  <URL> (4,485)
http://www.selleckchem.com/products/methyl-linoleate.html

$$$$

csChFnd80/03291913072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6368    3.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    4.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    4.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    3.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    4.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3975    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  2  0  0  0  0
  8  9  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (4,486)
4486

>  <Formula> (4,486)
C10H7ClO3

>  <MolWeight> (4,486)
210.61378

>  <Cat> (4,486)
S5760

>  <Name> (4,486)
6-Chloro-7-hydroxy-4-methylcoumarin

>  <Synonyms> (4,486)
N/A

>  <Target> (4,486)
Others

>  <Form> (4,486)
Free Base

>  <CAS> (4,486)
19492-02-5 

>  <URL> (4,486)
http://www.selleckchem.com/products/6-chloro-7-hydroxy-4-methylcoumarin.html

$$$$

csChFnd80/03291913072D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4371    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2947    1.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    0.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (4,487)
4487

>  <Formula> (4,487)
C6H8O7

>  <MolWeight> (4,487)
192.12352

>  <Cat> (4,487)
S5761

>  <Name> (4,487)
Citric acid

>  <Synonyms> (4,487)
N/A

>  <Target> (4,487)
Others

>  <Form> (4,487)
Free Base

>  <CAS> (4,487)
77-92-9

>  <URL> (4,487)
http://www.selleckchem.com/products/citric-acid.html

$$$$

csChFnd80/03291913072D

 21 20  0  0  0  0  0  0  0  0999 V2000
    9.6877    8.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4767    9.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8935    9.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657    8.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1045    8.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    9.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3154    9.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    8.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5266    8.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    6.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7375    8.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    6.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9483    8.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7375   10.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    4.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1573    8.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    4.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (4,488)
4488

>  <Formula> (4,488)
C19H36O2

>  <MolWeight> (4,488)
296.48794

>  <Cat> (4,488)
S5762

>  <Name> (4,488)
Methyl Oleate

>  <Synonyms> (4,488)
oleic acid methyl ester, Methyl cis-9-Octadecenoate

>  <Target> (4,488)
Others

>  <Form> (4,488)
Free Base

>  <CAS> (4,488)
112-62-9

>  <URL> (4,488)
http://www.selleckchem.com/products/methyl-oleate.html

$$$$

csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4243    3.4998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4243    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6380    4.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2138    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4998    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  1  0  0  0
M  END
>  <Mol_ID> (4,489)
4489

>  <Formula> (4,489)
C6H12O6

>  <MolWeight> (4,489)
180.15588

>  <Cat> (4,489)
S5763

>  <Name> (4,489)
D-Mannose

>  <Synonyms> (4,489)
N/A

>  <Target> (4,489)
Others

>  <Form> (4,489)
Free Base

>  <CAS> (4,489)
3458-28-4

>  <URL> (4,489)
http://www.selleckchem.com/products/d-mannose.html

$$$$

csChFnd80/03291913072D

 27 31  0  0  0  0  0  0  0  0999 V2000
    6.1865    2.6736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0061    3.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    3.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7596    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3989    3.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    4.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    2.3989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1523    1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,490)
4490

>  <Formula> (4,490)
C22H21N3O2

>  <MolWeight> (4,490)
359.42104

>  <Cat> (4,490)
S5764

>  <Name> (4,490)
YM 90709

>  <Synonyms> (4,490)
N/A

>  <Target> (4,490)
IL Receptor

>  <Form> (4,490)
Free Base

>  <CAS> (4,490)
163769-88-8

>  <URL> (4,490)
http://www.selleckchem.com/products/ym-90709.html

$$$$

csChFnd80/03291913072D

 35 37  0  0  0  0  0  0  0  0999 V2000
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 18 22  1  0  0  0  0
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 11 35  1  6  0  0  0
M  END
>  <Mol_ID> (4,491)
4491

>  <Formula> (4,491)
C24H33NaO5

>  <MolWeight> (4,491)
424.50559

>  <Cat> (4,491)
S5765

>  <Name> (4,491)
Sodium Dehydrocholate

>  <Synonyms> (4,491)
N/A

>  <Target> (4,491)
Others

>  <Form> (4,491)
Free Base

>  <CAS> (4,491)
145-41-5

>  <URL> (4,491)
http://www.selleckchem.com/products/sodium-dehydrocholate.html

$$$$

csChFnd80/03291913072D

 28 30  0  0  0  0  0  0  0  0999 V2000
   17.0406    2.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,492)
4492

>  <Formula> (4,492)
C19H27N5O4

>  <MolWeight> (4,492)
389.44878

>  <Cat> (4,492)
S5766

>  <Name> (4,492)
Alfuzosin

>  <Synonyms> (4,492)
N/A

>  <Target> (4,492)
Adrenergic Receptor

>  <Form> (4,492)
Free Base

>  <CAS> (4,492)
81403-80-7

>  <URL> (4,492)
http://www.selleckchem.com/products/alfuzosin.html

$$$$

csChFnd80/03291913072D

 39 39  0  0  0  0  0  0  0  0999 V2000
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 10  1  1  0  0  0  0
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 13  7  1  0  0  0  0
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 27 14  1  0  0  0  0
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M  END
>  <Mol_ID> (4,493)
4493

>  <Formula> (4,493)
C30H53N3O6

>  <MolWeight> (4,493)
551.75832

>  <Cat> (4,493)
S5767

>  <Name> (4,493)
Aliskiren

>  <Synonyms> (4,493)
N/A

>  <Target> (4,493)
Others

>  <Form> (4,493)
Free Base

>  <CAS> (4,493)
173334-57-1

>  <URL> (4,493)
http://www.selleckchem.com/products/aliskiren.html

$$$$

csChFnd80/03291913072D

 23 23  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (4,494)
4494

>  <Formula> (4,494)
C17H22BrNO4

>  <MolWeight> (4,494)
384.26488

>  <Cat> (4,494)
S5768

>  <Name> (4,494)
Fenoterol hydrobromide

>  <Synonyms> (4,494)
Phenoterol hydrobromide

>  <Target> (4,494)
Adrenergic Receptor

>  <Form> (4,494)
hydrobromide

>  <CAS> (4,494)
1944-12-3

>  <URL> (4,494)
http://www.selleckchem.com/products/fenoterol-hydrobromide.html

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,495)
4495

>  <Formula> (4,495)
C6H11NOS2

>  <MolWeight> (4,495)
177.28764

>  <Cat> (4,495)
S5771

>  <Name> (4,495)
sulforaphane

>  <Synonyms> (4,495)
N/A

>  <Target> (4,495)
Nrf2

>  <Form> (4,495)
Free Base

>  <CAS> (4,495)
4478-93-7

>  <URL> (4,495)
http://www.selleckchem.com/products/sulforaphane.html

$$$$

csChFnd80/03291913072D

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>  <Mol_ID> (4,496)
4496

>  <Formula> (4,496)
C17H13N3O2

>  <MolWeight> (4,496)
291.30402

>  <Cat> (4,496)
S5772

>  <Name> (4,496)
AS-8351

>  <Synonyms> (4,496)
N/A

>  <Target> (4,496)
Histone Demethylase

>  <Form> (4,496)
Free Base

>  <CAS> (4,496)
796-42-9

>  <URL> (4,496)
http://www.selleckchem.com/products/as-8351.html

$$$$

csChFnd80/03291913072D

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>  <Mol_ID> (4,497)
4497

>  <Formula> (4,497)
C19H12F3NO3S2

>  <MolWeight> (4,497)
423.4286896

>  <Cat> (4,497)
S5774

>  <Name> (4,497)
CY-09

>  <Synonyms> (4,497)
N/A

>  <Target> (4,497)
Immunology & Inflamm

>  <Form> (4,497)
Free Base

>  <CAS> (4,497)
1073612-91-5

>  <URL> (4,497)
http://www.selleckchem.com/products/cy-09.html

$$$$

csChFnd80/03291913072D

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>  <Mol_ID> (4,498)
4498

>  <Formula> (4,498)
C17H10F9NO2

>  <MolWeight> (4,498)
431.2524288

>  <Cat> (4,498)
S5775

>  <Name> (4,498)
SR1078

>  <Synonyms> (4,498)
N/A

>  <Target> (4,498)
Others

>  <Form> (4,498)
Free Base

>  <CAS> (4,498)
1246525-60-9

>  <URL> (4,498)
http://www.selleckchem.com/products/sr1078.html

$$$$

csChFnd80/03291913072D

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  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
>  <Mol_ID> (4,499)
4499

>  <Formula> (4,499)
C13H11N3

>  <MolWeight> (4,499)
209.24654

>  <Cat> (4,499)
S5776

>  <Name> (4,499)
Proflavine

>  <Synonyms> (4,499)
3,6-Diaminoacridine

>  <Target> (4,499)
Anti-infection

>  <Form> (4,499)
Free Base

>  <CAS> (4,499)
92-62-6

>  <URL> (4,499)
http://www.selleckchem.com/products/proflavine.html

$$$$

csChFnd80/03291913072D

 21 21  0  0  0  0  0  0  0  0999 V2000
   14.5433    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3309    3.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1184    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5433    5.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7557    3.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9060    3.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9060    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    1.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971    4.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    1.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    1.3986    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6369    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.3996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9682    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 18  1  0  0  0  0
 15 16  1  0  0  0  0
 14 20  1  0  0  0  0
  9 12  1  0  0  0  0
  3  6  1  0  0  0  0
  5 21  1  0  0  0  0
M  END
>  <Mol_ID> (4,500)
4500

>  <Formula> (4,500)
C16H25NO4

>  <MolWeight> (4,500)
295.374

>  <Cat> (4,500)
S5778

>  <Name> (4,500)
Esmolol

>  <Synonyms> (4,500)
N/A

>  <Target> (4,500)
Adrenergic Receptor

>  <Form> (4,500)
Free Base

>  <CAS> (4,500)
81147-92-4

>  <URL> (4,500)
http://www.selleckchem.com/products/esmolol.html

$$$$

csChFnd80/03291913072D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4831    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6158    6.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8525    3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    5.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (4,501)
4501

>  <Formula> (4,501)
C19H21N5O4

>  <MolWeight> (4,501)
383.40114

>  <Cat> (4,501)
S5780

>  <Name> (4,501)
Prazosin

>  <Synonyms> (4,501)
N/A

>  <Target> (4,501)
Adrenergic Receptor

>  <Form> (4,501)
Free Base

>  <CAS> (4,501)
19216-56-9

>  <URL> (4,501)
http://www.selleckchem.com/products/prazosin.html

$$$$

csChFnd80/03291913072D

 34 38  0  0  0  0  0  0  0  0999 V2000
    9.9006    6.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7089    7.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5501    6.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3296    5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1079    7.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9125    8.7592    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5463    8.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3396    4.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6819    4.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7809    6.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8512    8.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3371    9.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097    6.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7005    2.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9964    4.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1917    6.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2690    8.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1274    8.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7310    1.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076    3.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9266    7.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9150    9.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3775    2.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3253    7.3727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3876    1.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0357    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935    0.9700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3167    2.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9745    2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (4,502)
4502

>  <Formula> (4,502)
C28H27NO4S

>  <MolWeight> (4,502)
473.58328

>  <Cat> (4,502)
S5781

>  <Name> (4,502)
Raloxifene

>  <Synonyms> (4,502)
Keoxifene, Pharoxifene, LY-139481, LY-156758, CCRIS-7129 

>  <Target> (4,502)
Estrogen/progestogen

>  <Form> (4,502)
Free Base

>  <CAS> (4,502)
84449-90-1

>  <URL> (4,502)
http://www.selleckchem.com/products/raloxifene.html

$$$$

csChFnd80/03291913072D

 33 37  0  0  0  0  0  0  0  0999 V2000
    4.8617    4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    5.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0753    3.5097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    3.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    6.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    6.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3035    4.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    4.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    5.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3036    5.6413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    7.7492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5159    3.5177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    3.5192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    6.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7441    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5251    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9508    3.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7225    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9483    2.1043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1607    1.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3694    2.1022    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1607    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5861    1.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3827    3.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7910    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6024    4.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8029    3.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0280    1.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0443    4.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2476    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2596    3.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <Mol_ID> (4,503)
4503

>  <Formula> (4,503)
C23H25N5O5

>  <MolWeight> (4,503)
451.4751

>  <Cat> (4,503)
S5782

>  <Name> (4,503)
Doxazosin

>  <Synonyms> (4,503)
N/A

>  <Target> (4,503)
Adrenergic Receptor

>  <Form> (4,503)
Free Base

>  <CAS> (4,503)
74191-85-8

>  <URL> (4,503)
http://www.selleckchem.com/products/doxazosin.html

$$$$

csChFnd80/03291913072D

102111  0  0  0  0  0  0  0  0999 V2000
    9.2479   14.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,504)
4504

>  <Formula> (4,504)
C66H75Cl2N9O24

>  <MolWeight> (4,504)
1449.2536

>  <Cat> (4,504)
S5784

>  <Name> (4,504)
Vancomycin

>  <Synonyms> (4,504)
N/A

>  <Target> (4,504)
Anti-infection

>  <Form> (4,504)
Free Base

>  <CAS> (4,504)
1404-90-6

>  <URL> (4,504)
http://www.selleckchem.com/products/vancomycin.html

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,505)
4505

>  <Formula> (4,505)
C16H17BrN2S

>  <MolWeight> (4,505)
349.28858

>  <Cat> (4,505)
S5791

>  <Name> (4,505)
Cyclic Pifithrin-¦Á hydrobromide 

>  <Synonyms> (4,505)
N/A

>  <Target> (4,505)
p53

>  <Form> (4,505)
hydrobromide 

>  <CAS> (4,505)
511296-88-1

>  <URL> (4,505)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

csChFnd80/03291913072D

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   12.5704    6.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1704    6.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6610    4.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (4,506)
4506

>  <Formula> (4,506)
C22H21ClN2O3

>  <MolWeight> (4,506)
396.86674

>  <Cat> (4,506)
S5792

>  <Name> (4,506)
CID 2011756

>  <Synonyms> (4,506)
N/A

>  <Target> (4,506)
Serine/threonin kina

>  <Form> (4,506)
Free Base

>  <CAS> (4,506)
638156-11-3

>  <URL> (4,506)
http://www.selleckchem.com/products/cid-2011756.html

$$$$

csChFnd80/03291913072D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    6.5674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    8.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  1  1  0  0  0  0
 15  1  2  0  0  0  0
  5  2  2  0  0  0  0
 19  2  1  0  0  0  0
  3  9  2  0  0  0  0
  4  3  1  0  0  0  0
  6  3  1  0  0  0  0
 14  4  1  0  0  0  0
 10  5  1  0  0  0  0
 13  5  1  0  0  0  0
  6 11  2  0  0  0  0
  8  6  1  0  0  0  0
 12  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22  8  1  0  0  0  0
 14  8  1  0  0  0  0
  9 12  1  0  0  0  0
 18 10  1  0  0  0  0
 11 17  1  0  0  0  0
 17 12  2  0  0  0  0
 13 23  2  0  0  0  0
 16 25  2  0  0  0  0
 24 16  1  0  0  0  0
 20 18  1  0  0  0  0
 28 19  2  0  0  0  0
 26 20  1  0  0  0  0
 27 20  2  0  0  0  0
 23 28  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (4,507)
4507

>  <Formula> (4,507)
C22H23N5O

>  <MolWeight> (4,507)
373.45092

>  <Cat> (4,507)
S5793

>  <Name> (4,507)
Motesanib (AMG-706)

>  <Synonyms> (4,507)
N/A

>  <Target> (4,507)
VEGFR

>  <Form> (4,507)
Free Base

>  <CAS> (4,507)
453562-69-1

>  <URL> (4,507)
http://www.selleckchem.com/products/motesanib-amg-706.html

$$$$

csChFnd80/03291913072D

 37 40  0  0  0  0  0  0  0  0999 V2000
   14.6931   11.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8083    9.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1911    9.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8124   12.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0759   11.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2745    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6060    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4288    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    5.3327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    6.6641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4216    6.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9235    8.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3064    8.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1021    7.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4208    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1872    7.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.1009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9888    5.5516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  6  0  0  0
 17 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
  8 28  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  1  0  0  0
 21 30  2  0  0  0  0
 12 31  1  6  0  0  0
  6 32  1  6  0  0  0
 10 33  1  1  0  0  0
  2 21  1  0  0  0  0
 13 34  1  1  0  0  0
 27 35  1  6  0  0  0
 14 36  1  6  0  0  0
 17 37  1  6  0  0  0
M  END
>  <Mol_ID> (4,508)
4508

>  <Formula> (4,508)
C26H43NO5

>  <MolWeight> (4,508)
449.62332

>  <Cat> (4,508)
S5794

>  <Name> (4,508)
Glycochenodeoxycholic acid

>  <Synonyms> (4,508)
Glycochenodeoxycholate, Chenodeoxycholylglycine, Glycine chenodeoxycholate

>  <Target> (4,508)
Others

>  <Form> (4,508)
Free Base

>  <CAS> (4,508)
640-79-9

>  <URL> (4,508)
http://www.selleckchem.com/products/glycochenodeoxycholic-acid.html

$$$$

csChFnd80/03291913072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1999    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0308    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8538    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0308    2.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  7 10  1  0  0  0  0
  3 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 17 21  2  0  0  0  0
 16 18  2  0  0  0  0
 12 19  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (4,509)
4509

>  <Formula> (4,509)
C15H11Cl2NO3

>  <MolWeight> (4,509)
324.15874

>  <Cat> (4,509)
S5800

>  <Name> (4,509)
Alda 1

>  <Synonyms> (4,509)
N/A

>  <Target> (4,509)
Dehydrogenase

>  <Form> (4,509)
Free Base

>  <CAS> (4,509)
349438-38-6

>  <URL> (4,509)
http://www.selleckchem.com/products/alda-1.html

$$$$

csChFnd80/03291913072D

 15 14  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  6  0  0  0
  9 10  1  0  0  0  0
  2  9  1  1  0  0  0
  5 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (4,510)
4510

>  <Formula> (4,510)
C8H15N3O4

>  <MolWeight> (4,510)
217.2224

>  <Cat> (4,510)
S5801

>  <Name> (4,510)
Ala-Gln

>  <Synonyms> (4,510)
l-alanyl-l-glutamine

>  <Target> (4,510)
Others

>  <Form> (4,510)
Free Base

>  <CAS> (4,510)
39537-23-0

>  <URL> (4,510)
http://www.selleckchem.com/products/ala-gln.html

$$$$

csChFnd80/03291913072D

 19 18  0  0  0  0  0  0  0  0999 V2000
    2.4437    2.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    0.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    3.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    0.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8637    0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0803    3.0181    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0754    0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2931    2.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0803    4.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5057    3.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7181    2.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9306    3.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7181    0.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7096    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (4,511)
4511

>  <Formula> (4,511)
C15H24ClNO2

>  <MolWeight> (4,511)
285.80956

>  <Cat> (4,511)
S5802

>  <Name> (4,511)
Alprenolol hydrochloride

>  <Synonyms> (4,511)
N/A

>  <Target> (4,511)
Adrenergic Receptor

>  <Form> (4,511)
Hydrochloride

>  <CAS> (4,511)
13707-88-5

>  <URL> (4,511)
http://www.selleckchem.com/products/alprenolol-hydrochloride.html

$$$$

csChFnd80/03291913072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.4321    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    4.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    3.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307    5.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    4.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467    6.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584    1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    1.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818    3.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (4,512)
4512

>  <Formula> (4,512)
C14H9NO4

>  <MolWeight> (4,512)
255.22556

>  <Cat> (4,512)
S5803

>  <Name> (4,512)
Alrestatin

>  <Synonyms> (4,512)
N/A

>  <Target> (4,512)
Others

>  <Form> (4,512)
Free Base

>  <CAS> (4,512)
51411-04-2

>  <URL> (4,512)
http://www.selleckchem.com/products/alrestatin.html

$$$$

csChFnd80/03291913072D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
>  <Mol_ID> (4,513)
4513

>  <Formula> (4,513)
C5H10N2O2S

>  <MolWeight> (4,513)
162.2101

>  <Cat> (4,513)
S5804

>  <Name> (4,513)
N-Acetylcysteine amide

>  <Synonyms> (4,513)
N/A

>  <Target> (4,513)
Immunology & Inflamm

>  <Form> (4,513)
Free Base

>  <CAS> (4,513)
38520-57-9

>  <URL> (4,513)
http://www.selleckchem.com/products/n-acetylcysteine-amide.html

$$$$

csChFnd80/03291913072D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8699    3.4968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0768    2.7932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6546    2.8017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8784    4.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3005    3.4883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0768    1.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    1.4029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4477    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0895    5.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    4.8871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6268    3.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477    0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    2.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6355    5.3134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4329    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    1.4114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0960    6.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1620    7.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4648    6.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193    2.0884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8184    2.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0437    4.1928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3573    6.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  6  0  0  0
  8 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  1  0  0  0
 16 17  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
  5 24  1  6  0  0  0
  1 25  1  6  0  0  0
  2 26  1  1  0  0  0
 11 27  1  1  0  0  0
M  END
>  <Mol_ID> (4,514)
4514

>  <Formula> (4,514)
C21H34O2

>  <MolWeight> (4,514)
318.49346

>  <Cat> (4,514)
S5805

>  <Name> (4,514)
Allopregnanolone

>  <Synonyms> (4,514)
N/A

>  <Target> (4,514)
GABA Receptor

>  <Form> (4,514)
Free Base

>  <CAS> (4,514)
516-54-1

>  <URL> (4,514)
http://www.selleckchem.com/products/allopregnanolone.html

$$$$

csChFnd80/03291913072D

 25 27  0  0  0  0  0  0  0  0999 V2000
   13.3472    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3472    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1113    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5626    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1113    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5626    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8828    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7919    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8821    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7912    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6704    2.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0036    0.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4590    2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2462    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0340    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092    2.1056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    4.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968    2.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    4.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (4,515)
4515

>  <Formula> (4,515)
C20H26N2O3

>  <MolWeight> (4,515)
342.43204

>  <Cat> (4,515)
S5806

>  <Name> (4,515)
Cilostamide

>  <Synonyms> (4,515)
OPC 3689

>  <Target> (4,515)
PDE

>  <Form> (4,515)
Free Base

>  <CAS> (4,515)
68550-75-4

>  <URL> (4,515)
http://www.selleckchem.com/products/cilostamide.html

$$$$

csChFnd80/03291913072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0262    2.8354    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7350    4.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3174    1.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8553    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380   11.2706    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8189    3.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278    9.8706    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2335    2.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014    2.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    3.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4510    2.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2233    0.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
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 19 20  1  0  0  0  0
 13 10  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (4,516)
4516

>  <Formula> (4,516)
C20H18N2O4S

>  <MolWeight> (4,516)
382.43292

>  <Cat> (4,516)
S5807

>  <Name> (4,516)
HMN-176

>  <Synonyms> (4,516)
N/A

>  <Target> (4,516)
Others

>  <Form> (4,516)
Free Base

>  <CAS> (4,516)
173529-10-7

>  <URL> (4,516)
http://www.selleckchem.com/products/hmn-176.html

$$$$

csChFnd80/03291913072D

 44 48  0  0  0  0  0  0  0  0999 V2000
   16.2413    4.8360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9413    3.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2413    2.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7414    3.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    4.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7414    6.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1414    6.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6414    4.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0632    8.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2757    8.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2757   10.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632   11.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8507   10.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6382   11.0659    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    6.8659    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
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  4  5  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  2  0  0  0  0
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 15 21  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 30 31  1  0  0  0  0
 27 30  1  0  0  0  0
 18 24  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 32 33  1  0  0  0  0
 19 32  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 37 42  2  0  0  0  0
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 38 44  1  0  0  0  0
 36 37  1  0  0  0  0
 14 36  1  0  0  0  0
 10 20  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (4,517)
4517

>  <Formula> (4,517)
C29H27F2N7O5S

>  <MolWeight> (4,517)
623.6303864

>  <Cat> (4,517)
S5808

>  <Name> (4,517)
Relugolix

>  <Synonyms> (4,517)
RVT-601, TAK-385

>  <Target> (4,517)
Estrogen/progestogen

>  <Form> (4,517)
Free Base

>  <CAS> (4,517)
737789-87-6

>  <URL> (4,517)
http://www.selleckchem.com/products/relugolix.html

$$$$

csChFnd80/03291913072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.8976    2.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    2.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    0.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    2.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4731    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9219    4.1573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0977    2.0366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    2.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5222    1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7466    2.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9467    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1711    2.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0421    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  9 10  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
  5 15  1  0  0  0  0
M  END
>  <Mol_ID> (4,518)
4518

>  <Formula> (4,518)
C11H15BrN2O

>  <MolWeight> (4,518)
271.1536

>  <Cat> (4,518)
S5810

>  <Name> (4,518)
UF010

>  <Synonyms> (4,518)
N/A

>  <Target> (4,518)
HDAC

>  <Form> (4,518)
Free Base

>  <CAS> (4,518)
537672-41-6 

>  <URL> (4,518)
http://www.selleckchem.com/products/uf010.html

$$$$

csChFnd80/03291913072D

 10  8  0  0  0  0  0  0  0  0999 V2000
    1.2110    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    1.8955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    1.8955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    3.9955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  1  9  3  0  0  0  0
M  END
>  <Mol_ID> (4,519)
4519

>  <Formula> (4,519)
C5H10ClN3S

>  <MolWeight> (4,519)
179.671

>  <Cat> (4,519)
S5811

>  <Name> (4,519)
Kevetrin hydrochloride

>  <Synonyms> (4,519)
Thioureidobutyronitrile HCl

>  <Target> (4,519)
p53

>  <Form> (4,519)
hydrochloride

>  <CAS> (4,519)
66592-89-0

>  <URL> (4,519)
http://www.selleckchem.com/products/kevetrin-hydrochloride.html

$$$$

csChFnd80/03291913072D

 29 29  0  0  0  0  0  0  0  0999 V2000
   19.8011    2.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5887    3.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    2.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1638    3.4350    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.9514    4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8638    4.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4638    2.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8117    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0119    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1242    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
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 16 24  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (4,520)
4520

>  <Formula> (4,520)
C22H28ClNO5

>  <MolWeight> (4,520)
421.91442

>  <Cat> (4,520)
S5812

>  <Name> (4,520)
Choline Fenofibrate

>  <Synonyms> (4,520)
N/A

>  <Target> (4,520)
PPAR

>  <Form> (4,520)
Free Base

>  <CAS> (4,520)
856676-23-8

>  <URL> (4,520)
http://www.selleckchem.com/products/choline-fenofibrate.html

$$$$

csChFnd80/03291913072D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.7986    3.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    2.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992    3.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986    4.8489    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014    1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    2.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    6.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856    4.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105    5.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014    1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    3.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3992    1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1001    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0983    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (4,521)
4521

>  <Formula> (4,521)
C12H17N3O3S

>  <MolWeight> (4,521)
283.34668

>  <Cat> (4,521)
S5814

>  <Name> (4,521)
cariporide

>  <Synonyms> (4,521)
N/A

>  <Target> (4,521)
Sodium Channel

>  <Form> (4,521)
Free Base

>  <CAS> (4,521)
159138-80-4

>  <URL> (4,521)
http://www.selleckchem.com/products/cariporide.html

$$$$

csChFnd80/03291913072D

 29 31  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (4,522)
4522

>  <Formula> (4,522)
C18H19F3N2O4S2

>  <MolWeight> (4,522)
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>  <Cat> (4,522)
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>  <Name> (4,522)
WAY-316606

>  <Synonyms> (4,522)
N/A

>  <Target> (4,522)
Wnt/beta-catenin

>  <Form> (4,522)
Free Base

>  <CAS> (4,522)
915759-45-4

>  <URL> (4,522)
http://www.selleckchem.com/products/way-316606.html

$$$$

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M  END
>  <Mol_ID> (4,523)
4523

>  <Formula> (4,523)
C75H70N6O6

>  <MolWeight> (4,523)
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>  <Cat> (4,523)
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>  <Name> (4,523)
pyrvinium

>  <Synonyms> (4,523)
N/A

>  <Target> (4,523)
Anti-infection

>  <Form> (4,523)
Free Base

>  <CAS> (4,523)
3546-41-6

>  <URL> (4,523)
http://www.selleckchem.com/products/pyrvinium.html

$$$$

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M  END
>  <Mol_ID> (4,524)
4524

>  <Formula> (4,524)
C19H18N2O5S2

>  <MolWeight> (4,524)
418.48662

>  <Cat> (4,524)
S5817

>  <Name> (4,524)
GSK0660

>  <Synonyms> (4,524)
N/A

>  <Target> (4,524)
PPAR

>  <Form> (4,524)
Free Base

>  <CAS> (4,524)
1014691-61-2

>  <URL> (4,524)
http://www.selleckchem.com/products/gsk0660.html

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,525)
4525

>  <Formula> (4,525)
C21H16FN7O

>  <MolWeight> (4,525)
401.3964432

>  <Cat> (4,525)
S5818

>  <Name> (4,525)
acalisib (GS-9820)

>  <Synonyms> (4,525)
CAL-120

>  <Target> (4,525)
PI3K

>  <Form> (4,525)
Free Base

>  <CAS> (4,525)
870281-34-8

>  <URL> (4,525)
http://www.selleckchem.com/products/acalisib-gs-9820.html

$$$$

csChFnd80/03291913072D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,526)
4526

>  <Formula> (4,526)
C25H29N3O3

>  <MolWeight> (4,526)
419.51606

>  <Cat> (4,526)
S5819

>  <Name> (4,526)
MRE-269(ACT-333679) 

>  <Synonyms> (4,526)
N/A

>  <Target> (4,526)
Immunology & Inflamm

>  <Form> (4,526)
Free Base

>  <CAS> (4,526)
475085-57-5

>  <URL> (4,526)
http://www.selleckchem.com/products/mre-269-act-333679.html

$$$$

csChFnd80/03291913072D

  9  9  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (4,527)
4527

>  <Formula> (4,527)
C5H9NO3

>  <MolWeight> (4,527)
131.12986

>  <Cat> (4,527)
S5820

>  <Name> (4,527)
L-Hydroxyproline

>  <Synonyms> (4,527)
trans-4-Hydroxy-L-proline

>  <Target> (4,527)
Others

>  <Form> (4,527)
Free Base

>  <CAS> (4,527)
51-35-4

>  <URL> (4,527)
http://www.selleckchem.com/products/l-hydroxyproline.html

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,528)
4528

>  <Formula> (4,528)
C18H32O2

>  <MolWeight> (4,528)
280.44548

>  <Cat> (4,528)
S5821

>  <Name> (4,528)
Linoleic acid

>  <Synonyms> (4,528)
9,12-octadecadienoic acid

>  <Target> (4,528)
Others

>  <Form> (4,528)
Free Base

>  <CAS> (4,528)
60-33-3

>  <URL> (4,528)
http://www.selleckchem.com/products/linoleic-acid.html

$$$$

csChFnd80/03291913072D

 23 24  0  0  0  0  0  0  0  0999 V2000
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 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (4,529)
4529

>  <Formula> (4,529)
C19H20O4

>  <MolWeight> (4,529)
312.3597

>  <Cat> (4,529)
S5822

>  <Name> (4,529)
Butyl benzyl phthalate

>  <Synonyms> (4,529)
BBP; 1,2-benzenedicarboxylic acid; butyl phenylmethyl ester

>  <Target> (4,529)
Others

>  <Form> (4,529)
Free Base

>  <CAS> (4,529)
85-68-7

>  <URL> (4,529)
http://www.selleckchem.com/products/butyl-benzyl-phthalate.html

$$$$

csChFnd80/03291913072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.5642    1.7893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4869    0.9751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    3.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    1.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265    1.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490    3.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8889    2.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2007    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (4,530)
4530

>  <Formula> (4,530)
C5H7NO3

>  <MolWeight> (4,530)
129.11398

>  <Cat> (4,530)
S5823

>  <Name> (4,530)
L-Pyroglutamic acid

>  <Synonyms> (4,530)
L-pyroglutamate, 5-Oxoproline, pidolic acid

>  <Target> (4,530)
Others

>  <Form> (4,530)
Free Base

>  <CAS> (4,530)
98-79-3

>  <URL> (4,530)
http://www.selleckchem.com/products/l-pyroglutamic-acid.html

$$$$

csChFnd80/03291913072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4202    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    0.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726    2.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (4,531)
4531

>  <Formula> (4,531)
C9H10O

>  <MolWeight> (4,531)
134.1751

>  <Cat> (4,531)
S5824

>  <Name> (4,531)
Cinnamyl alcohol

>  <Synonyms> (4,531)
N/A

>  <Target> (4,531)
Others

>  <Form> (4,531)
Free Base

>  <CAS> (4,531)
104-54-1

>  <URL> (4,531)
http://www.selleckchem.com/products/cinnamyl-alcohol.html

$$$$

csChFnd80/03291913072D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (4,532)
4532

>  <Formula> (4,532)
C4H12N2

>  <MolWeight> (4,532)
88.15148

>  <Cat> (4,532)
S5825

>  <Name> (4,532)
1,4-Diaminobutane

>  <Synonyms> (4,532)
1,4-Butanediamine; Putrescine

>  <Target> (4,532)
Others

>  <Form> (4,532)
Free Base

>  <CAS> (4,532)
110-60-1

>  <URL> (4,532)
http://www.selleckchem.com/products/diaminobutane.html

$$$$

csChFnd80/03291913072D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (4,533)
4533

>  <Formula> (4,533)
C12H14O4

>  <MolWeight> (4,533)
222.23716

>  <Cat> (4,533)
S5826

>  <Name> (4,533)
Monobutyl phthalate

>  <Synonyms> (4,533)
N/A

>  <Target> (4,533)
Others

>  <Form> (4,533)
Free Base

>  <CAS> (4,533)
131-70-4

>  <URL> (4,533)
http://www.selleckchem.com/products/monobutyl-phthalate.html

$$$$

csChFnd80/03291913072D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (4,534)
4534

>  <Formula> (4,534)
C12H22O2

>  <MolWeight> (4,534)
198.30188

>  <Cat> (4,534)
S5827

>  <Name> (4,534)
Citronellyl acetate

>  <Synonyms> (4,534)
citronellol acetate

>  <Target> (4,534)
Others

>  <Form> (4,534)
Free Base

>  <CAS> (4,534)
150-84-5

>  <URL> (4,534)
http://www.selleckchem.com/products/citronellyl-acetate.html

$$$$

csChFnd80/03291913072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    4.1552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9207    5.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5483    3.1652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    5.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9308    6.4974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9006    3.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (4,535)
4535

>  <Formula> (4,535)
C12H14N2O2

>  <MolWeight> (4,535)
218.25176

>  <Cat> (4,535)
S5828

>  <Name> (4,535)
L-Abrine

>  <Synonyms> (4,535)
N-Methyl-L-tryptophan

>  <Target> (4,535)
Others

>  <Form> (4,535)
Free Base

>  <CAS> (4,535)
526-31-8

>  <URL> (4,535)
http://www.selleckchem.com/products/l-abrine.html

$$$$

csChFnd80/03291913072D

 21 20  0  0  0  0  0  0  0  0999 V2000
   16.9741    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 21  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (4,536)
4536

>  <Formula> (4,536)
C17H34O4

>  <MolWeight> (4,536)
302.44946

>  <Cat> (4,536)
S5829

>  <Name> (4,536)
Monomyristin

>  <Synonyms> (4,536)
Glyceryl myristate; 2,3-Dihydroxypropyl tetradecanoate

>  <Target> (4,536)
Anti-infection

>  <Form> (4,536)
Free Base

>  <CAS> (4,536)
589-68-4

>  <URL> (4,536)
http://www.selleckchem.com/products/monomyristin.html

$$$$

csChFnd80/03291913072D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
>  <Mol_ID> (4,537)
4537

>  <Formula> (4,537)
C5H10O5

>  <MolWeight> (4,537)
150.1299

>  <Cat> (4,537)
S5830

>  <Name> (4,537)
L-Xylose

>  <Synonyms> (4,537)
N/A

>  <Target> (4,537)
Others

>  <Form> (4,537)
Free Base

>  <CAS> (4,537)
609-06-3

>  <URL> (4,537)
http://www.selleckchem.com/products/l-xylose.html

$$$$

csChFnd80/03291913072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.1712    2.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836    1.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782    3.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8864    1.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5800    2.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (4,538)
4538

>  <Formula> (4,538)
C7H8O3

>  <MolWeight> (4,538)
140.13662

>  <Cat> (4,538)
S5831

>  <Name> (4,538)
Furfuryl acetate

>  <Synonyms> (4,538)
Furan-2-ylmethyl acetate, 2-Furanmethanol acetate, 2-Acetoxymethylfuran

>  <Target> (4,538)
Others

>  <Form> (4,538)
Free Base

>  <CAS> (4,538)
623-17-6

>  <URL> (4,538)
http://www.selleckchem.com/products/furfuryl-acetate.html

$$$$

csChFnd80/03291913072D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.1595    1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520    1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3321    2.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3321    0.0740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2551    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2551    2.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <Mol_ID> (4,539)
4539

>  <Formula> (4,539)
C5H5NO2

>  <MolWeight> (4,539)
111.0987

>  <Cat> (4,539)
S5832

>  <Name> (4,539)
Pyrrole-2-carboxylic acid

>  <Synonyms> (4,539)
2-Pyrrolecarboxylic acid

>  <Target> (4,539)
Others

>  <Form> (4,539)
Free Base

>  <CAS> (4,539)
634-97-9

>  <URL> (4,539)
http://www.selleckchem.com/products/pyrrole-2-carboxylic-acid.html

$$$$

csChFnd80/03291913072D

 22 21  0  0  0  0  0  0  0  0999 V2000
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (4,540)
4540

>  <Formula> (4,540)
C20H40O2

>  <MolWeight> (4,540)
312.5304

>  <Cat> (4,540)
S5833

>  <Name> (4,540)
Methyl Nonadecanoate

>  <Synonyms> (4,540)
Nonadecanoic Acid methyl ester

>  <Target> (4,540)
Others

>  <Form> (4,540)
Free Base

>  <CAS> (4,540)
1731-94-8

>  <URL> (4,540)
http://www.selleckchem.com/products/methyl-nonadecanoate.html

$$$$

csChFnd80/03291913072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    7.2695    2.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    2.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2695    4.2130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    2.1130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6944    2.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
 13 14  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (4,541)
4541

>  <Formula> (4,541)
C11H12O3

>  <MolWeight> (4,541)
192.21118

>  <Cat> (4,541)
S5834

>  <Name> (4,541)
p-Coumaric acid ethyl ester

>  <Synonyms> (4,541)
N/A

>  <Target> (4,541)
Immunology & Inflamm

>  <Form> (4,541)
ethyl ester

>  <CAS> (4,541)
7362-39-2

>  <URL> (4,541)
http://www.selleckchem.com/products/p-coumaric-acid-ethyl-ester.html

$$$$

csChFnd80/03291913072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (4,542)
4542

>  <Formula> (4,542)
C9H12O2

>  <MolWeight> (4,542)
152.19038

>  <Cat> (4,542)
S5835

>  <Name> (4,542)
3-(4-Hydroxyphenyl)-1-propanol

>  <Synonyms> (4,542)
N/A

>  <Target> (4,542)
Others

>  <Form> (4,542)
Free Base

>  <CAS> (4,542)
10210-17-0

>  <URL> (4,542)
http://www.selleckchem.com/products/3-4-hydroxyphenyl-1-propanol.html

$$$$

csChFnd80/03291913072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6378    4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    3.4902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    5.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572    3.7399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    4.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    2.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    6.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725    6.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7861    4.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    5.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    3.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    7.6925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8853    2.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (4,543)
4543

>  <Formula> (4,543)
C10H14N4O2

>  <MolWeight> (4,543)
222.24376

>  <Cat> (4,543)
S5836

>  <Name> (4,543)
IBMX

>  <Synonyms> (4,543)
Isobutylmethylxanthine, 1-Methyl-3-Isobutylxanthine

>  <Target> (4,543)
PDE

>  <Form> (4,543)
Free Base

>  <CAS> (4,543)
28822-58-4

>  <URL> (4,543)
http://www.selleckchem.com/products/ibmx.html

$$$$

csChFnd80/03291913072D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.8428    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0552    2.1007    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2676    1.4007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7548    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    2.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    4.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    4.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2676    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    2.1019    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2128    0.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8021    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (4,544)
4544

>  <Formula> (4,544)
C9H12N2O4S

>  <MolWeight> (4,544)
244.26758

>  <Cat> (4,544)
S5837

>  <Name> (4,544)
BRL-50481

>  <Synonyms> (4,544)
N/A

>  <Target> (4,544)
PDE

>  <Form> (4,544)
Free Base

>  <CAS> (4,544)
433695-36-4

>  <URL> (4,544)
http://www.selleckchem.com/products/brl-50481.html

$$$$

csChFnd80/03291913072D

 14 13  0  0  0  0  0  0  0  0999 V2000
    8.4868    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.7999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
 11  1  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 11  2  0  0  0  0
  7 10  1  0  0  0  0
  4 14  1  1  0  0  0
M  END
>  <Mol_ID> (4,545)
4545

>  <Formula> (4,545)
C8H18N4O2

>  <MolWeight> (4,545)
202.25412

>  <Cat> (4,545)
S5838

>  <Name> (4,545)
SDMA

>  <Synonyms> (4,545)
symmetric dimethylarginine

>  <Target> (4,545)
Others

>  <Form> (4,545)
Free Base

>  <CAS> (4,545)
30344-00-4

>  <URL> (4,545)
http://www.selleckchem.com/products/sdma.html

$$$$

csChFnd80/03291913072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4285    2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    3.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    0.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105    2.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    0.0528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    4.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802    1.4310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2637    2.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4426    1.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2637    3.5504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (4,546)
4546

>  <Formula> (4,546)
C10H12N2O3

>  <MolWeight> (4,546)
208.21388

>  <Cat> (4,546)
S5839

>  <Name> (4,546)
L-Kynurenine

>  <Synonyms> (4,546)
(S)-Kynurenine

>  <Target> (4,546)
Others

>  <Form> (4,546)
Free Base

>  <CAS> (4,546)
2922-83-0

>  <URL> (4,546)
http://www.selleckchem.com/products/l-kynurenine.html

$$$$

csChFnd80/03291913072D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.6845    1.6176    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    2.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    2.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3690    0.3623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (4,547)
4547

>  <Formula> (4,547)
C4H11Cl2N2O2P

>  <MolWeight> (4,547)
221.022101

>  <Cat> (4,547)
S5840

>  <Name> (4,547)
Palifosfamide

>  <Synonyms> (4,547)
ZIO-201, Isophosphamide mustard

>  <Target> (4,547)
DNA alkylator

>  <Form> (4,547)
Free Base

>  <CAS> (4,547)
31645-39-3

>  <URL> (4,547)
http://www.selleckchem.com/products/palifosfamide.html

$$$$

csChFnd80/03291913072D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4394    2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448    2.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    2.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    0.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    2.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174    2.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2918    2.0685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7167    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042    4.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9291    2.7684    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (4,548)
4548

>  <Formula> (4,548)
C11H14ClNO3

>  <MolWeight> (4,548)
243.68676

>  <Cat> (4,548)
S5841

>  <Name> (4,548)
DKM 2-93

>  <Synonyms> (4,548)
N/A

>  <Target> (4,548)
E1 Activating

>  <Form> (4,548)
Free Base

>  <CAS> (4,548)
65836-72-8

>  <URL> (4,548)
http://www.selleckchem.com/products/dkm2-93.html

$$$$

csChFnd80/03291913072D

 35 38  0  0  0  0  0  0  0  0999 V2000
    4.7642    5.5988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5535    6.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7711    4.1988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9784    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    5.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520    7.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5563    3.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1891    5.6053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3432    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389    8.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1929    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4016    6.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    3.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1987    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6129    5.6059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4016    7.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8259    6.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6129    4.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0380    5.6064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8259    7.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8256    3.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2506    6.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8256    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4630    5.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0381    1.4065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0381    0.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2506    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7642    6.9988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7711    2.7988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 34  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 35  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  1  0  0  0
  9 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (4,549)
4549

>  <Formula> (4,549)
C26H37N5O2

>  <MolWeight> (4,549)
451.60428

>  <Cat> (4,549)
S5842

>  <Name> (4,549)
Cabergoline

>  <Synonyms> (4,549)
FCE-21336

>  <Target> (4,549)
Dopamine Receptor

>  <Form> (4,549)
Free Base

>  <CAS> (4,549)
81409-90-7

>  <URL> (4,549)
http://www.selleckchem.com/products/cabergoline.html

$$$$

csChFnd80/03291913072D

 39 40  0  0  0  0  0  0  0  0999 V2000
    4.2047    5.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    4.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009    7.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6047    5.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072    4.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086    3.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047    7.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050    7.1989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3048    4.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072    5.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6162    3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    8.4279    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.7053    7.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3146    2.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    9.6426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    8.4279    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4017    5.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4227    8.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8218    5.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8486    8.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5127    7.1893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9158    7.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6078    8.3879    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.9108    9.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0176    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6056   10.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7109    9.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9846   10.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7911    1.3930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0038    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2122    1.3954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0038    3.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4207    2.0931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6292    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2122    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4207    3.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8377    2.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6292    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  1  0  0  0
 34 37  1  1  0  0  0
 35 38  1  0  0  0  0
 35 39  2  0  0  0  0
M  END
>  <Mol_ID> (4,550)
4550

>  <Formula> (4,550)
C25H36N4O10

>  <MolWeight> (4,550)
552.57414

>  <Cat> (4,550)
S5843

>  <Name> (4,550)
Cinitapride Hydrogen Tartrate

>  <Synonyms> (4,550)
N/A

>  <Target> (4,550)
5-HT Receptor

>  <Form> (4,550)
Hydrogen Tartrate

>  <CAS> (4,550)
1207859-16-2

>  <URL> (4,550)
http://www.selleckchem.com/products/cinitapride-hydrogen-tartrate.html

$$$$

csChFnd80/03291913072D

 55 58  0  0  0  0  0  0  0  0999 V2000
    6.0783    2.8070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2813    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8683    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783    4.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4844    2.8070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2813    0.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6583    2.8070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2813    4.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6944    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4844    4.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6583    4.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9044    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    0.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1355    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9044    4.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3526    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1355    0.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5627    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3526    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5627    0.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783    9.0892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2813    8.3855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8683    8.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783   10.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4844    9.0892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2813    7.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6583    9.0892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2813   11.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6944    8.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4844   10.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    8.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6583   10.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9044    9.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    7.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    9.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1355    8.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9044   10.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    6.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3526    9.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1355    7.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5627    8.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3526    6.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5627    7.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0852    4.6234    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.6868    4.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4836    4.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0852    6.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0852    3.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  6  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  1  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  6  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  6  0  0  0
 30 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  1  0  0  0
 33 35  1  0  0  0  0
 34 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  2  0  0  0  0
 38 41  1  0  0  0  0
 38 42  2  0  0  0  0
 39 43  2  0  0  0  0
 40 44  1  0  0  0  0
 41 45  1  0  0  0  0
 41 46  2  0  0  0  0
 43 47  1  0  0  0  0
 44 47  2  0  0  0  0
 45 48  2  0  0  0  0
 46 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 50  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  2  0  0  0  0
 51 55  2  0  0  0  0
M  END
>  <Mol_ID> (4,551)
4551

>  <Formula> (4,551)
C44H56N2O8S

>  <MolWeight> (4,551)
772.98904

>  <Cat> (4,551)
S5844

>  <Name> (4,551)
Lobelin sulphate

>  <Synonyms> (4,551)
N/A

>  <Target> (4,551)
AChR

>  <Form> (4,551)
sulphate

>  <CAS> (4,551)
134-64-5

>  <URL> (4,551)
http://www.selleckchem.com/products/lobelin-sulphate.html

$$$$

csChFnd80/03291913072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
M  END
>  <Mol_ID> (4,552)
4552

>  <Formula> (4,552)
C15H12O

>  <MolWeight> (4,552)
208.25518

>  <Cat> (4,552)
S5845

>  <Name> (4,552)
Chalcone

>  <Synonyms> (4,552)
benzylideneacetophenone, phenyl styryl ketone, benzalacetophenone, ¦Â-phenylacrylophenone

>  <Target> (4,552)
Others

>  <Form> (4,552)
Free Base

>  <CAS> (4,552)
94-41-7

>  <URL> (4,552)
http://www.selleckchem.com/products/chalcone.html

$$$$

csChFnd80/03291913072D

 32 32  0  0  0  0  0  0  0  0999 V2000
    2.4483    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324    2.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607    2.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240    3.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328    3.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    2.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2797    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    4.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4991    2.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6974    2.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9173    2.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1154    2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9173    4.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3353    2.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5334    2.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7533    2.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9513    2.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1713    2.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9513    0.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3693    2.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5893    2.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7873    2.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0073    2.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7873    0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0073    4.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2053    2.1981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (4,553)
4553

>  <Formula> (4,553)
C30H40O

>  <MolWeight> (4,553)
416.638

>  <Cat> (4,553)
S5846

>  <Name> (4,553)
Apocarotenal

>  <Synonyms> (4,553)
N/A

>  <Target> (4,553)
Vitamin

>  <Form> (4,553)
Free Base

>  <CAS> (4,553)
1107-26-2

>  <URL> (4,553)
http://www.selleckchem.com/products/apocarotenal.html

$$$$

csChFnd80/03291913072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (4,554)
4554

>  <Formula> (4,554)
C16H14O2

>  <MolWeight> (4,554)
238.28116

>  <Cat> (4,554)
S5851

>  <Name> (4,554)
4'-Methoxychalcone

>  <Synonyms> (4,554)
N/A

>  <Target> (4,554)
Others

>  <Form> (4,554)
Free Base

>  <CAS> (4,554)
959-23-9

>  <URL> (4,554)
http://www.selleckchem.com/products/4-methoxychalcone.html

$$$$

csChFnd80/03291913072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,555)
4555

>  <Formula> (4,555)
C16H14O3

>  <MolWeight> (4,555)
254.28056

>  <Cat> (4,555)
S5853

>  <Name> (4,555)
2'-Hydroxy-2-methoxychalcone

>  <Synonyms> (4,555)
N/A

>  <Target> (4,555)
Others

>  <Form> (4,555)
Free Base

>  <CAS> (4,555)
42220-77-9

>  <URL> (4,555)
http://www.selleckchem.com/products/2-hydroxy-2-methoxychalcone.html

$$$$

csChFnd80/03291913072D

 33 37  0  0  0  0  0  0  0  0999 V2000
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  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  3  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
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 25 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (4,556)
4556

>  <Formula> (4,556)
C26H27N5O2

>  <MolWeight> (4,556)
441.52488

>  <Cat> (4,556)
S5858

>  <Name> (4,556)
Vilazodone

>  <Form> (4,556)
Free Base

>  <CAS> (4,556)
163521-12-8

$$$$

csChFnd80/03291913072D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.6480    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
  8  4  2  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 13  8  1  0  0  0  0
 12  9  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  1  0  0  0  0
 16 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
>  <Mol_ID> (4,557)
4557

>  <Formula> (4,557)
C14H22ClN3O2

>  <MolWeight> (4,557)
299.79638

>  <Cat> (4,557)
S5862

>  <Name> (4,557)
Metoclopramide

>  <Synonyms> (4,557)
N/A

>  <Target> (4,557)
Dopamine Receptor

>  <Form> (4,557)
Free Base

>  <CAS> (4,557)
364-62-5

>  <URL> (4,557)
http://www.selleckchem.com/products/metoclopramide.html

$$$$

csChFnd80/03291913072D

 30 30  0  0  0  0  0  0  0  0999 V2000
    4.8498    4.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8496    2.8001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    4.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2745    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1 14  1  1  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  1  0  0  0
  7 10  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 15 14  1  6  0  0  0
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 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
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 20 25  1  6  0  0  0
 20 22  1  0  0  0  0
 22 26  1  1  0  0  0
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 26 29  1  0  0  0  0
A   30
n
M  END
>  <Mol_ID> (4,558)
4558

>  <Formula> (4,558)
C14H21NO12R

>  <MolWeight> (4,558)
395.31604

>  <Cat> (4,558)
S5865

>  <Name> (4,558)
Hyaluronic acid

>  <Synonyms> (4,558)
hyaluronan, Hyaluronate

>  <Target> (4,558)
Others

>  <Form> (4,558)
Free Base

>  <CAS> (4,558)
9004-61-9

>  <URL> (4,558)
http://www.selleckchem.com/products/hyaluronic-acid.html

$$$$

csChFnd80/03291913072D

 30 24  0  0  0  0  0  0  0  0999 V2000
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  6  9  2  0  0  0  0
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 10 12  1  0  0  0  0
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 13 16  1  0  0  0  0
 18 20  1  0  0  0  0
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 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
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 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (4,559)
4559

>  <Formula> (4,559)
C12H10BiK3O14

>  <MolWeight> (4,559)
704.47468

>  <Cat> (4,559)
S5866

>  <Name> (4,559)
Gastrodenol

>  <Form> (4,559)
Free Base

>  <CAS> (4,559)
57644-54-9

$$$$

csChFnd80/03291913072D

 31 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,560)
4560

>  <Formula> (4,560)
C22H28N4O5

>  <MolWeight> (4,560)
428.48152

>  <Cat> (4,560)
S5867

>  <Name> (4,560)
Bendazac L-lysine

>  <Form> (4,560)
Free Base

>  <CAS> (4,560)
81919-14-4

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,561)
4561

>  <Formula> (4,561)
C21H28O5

>  <MolWeight> (4,561)
360.44402

>  <Cat> (4,561)
S5869

>  <Name> (4,561)
Cortisone

>  <Form> (4,561)
Free Base

>  <CAS> (4,561)
53-06-5

$$$$

csChFnd80/03291913072D

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 14  9  2  0  0  0  0
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M  END
>  <Mol_ID> (4,562)
4562

>  <Formula> (4,562)
C18H17NO5

>  <MolWeight> (4,562)
327.33128

>  <Cat> (4,562)
S5871

>  <Name> (4,562)
Trans-Tranilast

>  <Form> (4,562)
Free Base

>  <CAS> (4,562)
70806-55-2

$$$$

csChFnd80/03291913072D

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>  <Mol_ID> (4,563)
4563

>  <Formula> (4,563)
C24H32O4

>  <MolWeight> (4,563)
384.50848

>  <Cat> (4,563)
S5872

>  <Name> (4,563)
17-Beta-Estradiol-3,17-Dipropionate

>  <Form> (4,563)
Free Base

>  <CAS> (4,563)
113-38-2

$$$$

csChFnd80/03291913072D

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>  <Mol_ID> (4,564)
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>  <Formula> (4,564)
C7H16ClNO3

>  <MolWeight> (4,564)
197.65984

>  <Cat> (4,564)
S5874

>  <Name> (4,564)
L-Carnitine hydrochloride

>  <Form> (4,564)
hydrochloride

>  <CAS> (4,564)
10017-44-4

$$$$

csChFnd80/03291913072D

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    0.0000    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0495    0.5935    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (4,565)
4565

>  <Formula> (4,565)
C10H16ClNO

>  <MolWeight> (4,565)
201.69314

>  <Cat> (4,565)
S5900

>  <Name> (4,565)
Edrophonium chloride

>  <Synonyms> (4,565)
N/A

>  <Target> (4,565)
AChR

>  <Form> (4,565)
chloride

>  <CAS> (4,565)
116-38-1

>  <URL> (4,565)
http://www.selleckchem.com/products/edrophonium-chloride.html

$$$$

csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4110    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    3.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3950    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    3.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    1.4027    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    4.1781    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8330    4.1949    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    5.5854    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (4,566)
4566

>  <Formula> (4,566)
C6H6Br6

>  <MolWeight> (4,566)
557.53584

>  <Cat> (4,566)
S5902

>  <Name> (4,566)
1,2,3,4,5,6-Hexabromocyclohexane

>  <Synonyms> (4,566)
NSC7908

>  <Target> (4,566)
JAK

>  <Form> (4,566)
Free Base

>  <CAS> (4,566)
1837-91-8

>  <URL> (4,566)
http://www.selleckchem.com/products/hexabromocyclohexane.html

$$$$

csChFnd80/03291913072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (4,567)
4567

>  <Formula> (4,567)
C16H15N3O3

>  <MolWeight> (4,567)
297.3086

>  <Cat> (4,567)
S5903

>  <Name> (4,567)
JANEX-1

>  <Synonyms> (4,567)
WHI-P131

>  <Target> (4,567)
JAK

>  <Form> (4,567)
Free Base

>  <CAS> (4,567)
202475-60-3

>  <URL> (4,567)
http://www.selleckchem.com/products/janex-1.html

$$$$

csChFnd80/03291913072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    9.7234    6.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5104    6.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    4.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5243    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7299    4.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0813    4.2130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    2.1182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0813    2.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610    2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    0.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    0.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    0.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    0.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    2.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0456    2.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9368    4.1992    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.5104    8.3968    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.9361    6.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 19 20  1  0  0  0  0
 14 19  1  0  0  0  0
  7 11  1  0  0  0  0
  4  7  1  0  0  0  0
  6 21  1  0  0  0  0
  2 22  1  0  0  0  0
  1 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
>  <Mol_ID> (4,568)
4568

>  <Formula> (4,568)
C16H13Br2N3O3

>  <MolWeight> (4,568)
455.10072

>  <Cat> (4,568)
S5904

>  <Name> (4,568)
WHI-P97

>  <Synonyms> (4,568)
N/A

>  <Target> (4,568)
JAK

>  <Form> (4,568)
Free Base

>  <CAS> (4,568)
211555-05-4

>  <URL> (4,568)
http://www.selleckchem.com/products/whi-p97.html

$$$$

csChFnd80/03291913072D

 14 13  0  0  0  0  0  0  0  0999 V2000
   10.9527    2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7082    1.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1674    1.3332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9527    3.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4984    2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3855    1.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    1.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688    2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542    1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    2.1086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (4,569)
4569

>  <Formula> (4,569)
C8H16N2O4

>  <MolWeight> (4,569)
204.22364

>  <Cat> (4,569)
S5905

>  <Name> (4,569)
Suberohydroxamic acid

>  <Synonyms> (4,569)
suberic bishydroxamic acid

>  <Target> (4,569)
HDAC

>  <Form> (4,569)
Free Base

>  <CAS> (4,569)
38937-66-5

>  <URL> (4,569)
http://www.selleckchem.com/products/suberohydroxamic-acid.html

$$$$

csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2211    4.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    3.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    5.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    6.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0115    6.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247    1.3947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    1.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8783    2.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (4,570)
4570

>  <Formula> (4,570)
C7H5NO4

>  <MolWeight> (4,570)
167.1189

>  <Cat> (4,570)
S5906

>  <Name> (4,570)
2,4-Pyridinedicarboxylic acid

>  <Synonyms> (4,570)
Lutidinic Acid; 2,4-Dicarboxypyridine; 2,4-PDCA

>  <Target> (4,570)
Others

>  <Form> (4,570)
Free Base

>  <CAS> (4,570)
499-80-9

>  <URL> (4,570)
http://www.selleckchem.com/products/pyridinedicarboxylic-acid.html

$$$$

csChFnd80/03291913072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.1775    2.9624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3899    3.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    3.5318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0312    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3899    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.4914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6618    1.2790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6024    5.7624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1775    5.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0273    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0273    5.7624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8 13  1  6  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (4,571)
4571

>  <Formula> (4,571)
C10H15N3O4

>  <MolWeight> (4,571)
241.2438

>  <Cat> (4,571)
S5907

>  <Name> (4,571)
5-Methyl-2'-deoxycytidine

>  <Synonyms> (4,571)
5-Methyldeoxycytidine, 5MedCyd

>  <Target> (4,571)
Others

>  <Form> (4,571)
Free Base

>  <CAS> (4,571)
838-07-3

>  <URL> (4,571)
http://www.selleckchem.com/products/5-methyl-2-deoxycytidine.html

$$$$

csChFnd80/03291913072D

 31 35  0  0  0  0  0  0  0  0999 V2000
    9.3921    4.1161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6085    6.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    4.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    6.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6085    4.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  4  1  0  0  0  0
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 25  6  2  0  0  0  0
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 16  7  1  0  0  0  0
 11  8  1  0  0  0  0
 20  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18  9  1  0  0  0  0
 27 10  2  0  0  0  0
 28 10  1  0  0  0  0
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M  END
>  <Mol_ID> (4,572)
4572

>  <Formula> (4,572)
C23H20F2N2O4

>  <MolWeight> (4,572)
426.4127064

>  <Cat> (4,572)
S5908

>  <Name> (4,572)
Garenoxacin

>  <Synonyms> (4,572)
T-3811ME, BMS-284756

>  <Target> (4,572)
Anti-infection

>  <Form> (4,572)
Free Base

>  <CAS> (4,572)
194804-75-6

>  <URL> (4,572)
http://www.selleckchem.com/products/garenoxacin.html

$$$$

csChFnd80/03291913072D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,573)
4573

>  <Formula> (4,573)
C19H25N7O2

>  <MolWeight> (4,573)
383.4475

>  <Cat> (4,573)
S5909

>  <Name> (4,573)
Anagliptin

>  <Synonyms> (4,573)
N/A

>  <Target> (4,573)
DPP-4

>  <Form> (4,573)
Free Base

>  <CAS> (4,573)
739366-20-2

>  <URL> (4,573)
http://www.selleckchem.com/products/anagliptin.html

$$$$

csChFnd80/03291913072D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.0770    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,574)
4574

>  <Formula> (4,574)
C21H18F3N3O5

>  <MolWeight> (4,574)
449.3799296

>  <Cat> (4,574)
S5911

>  <Name> (4,574)
Bictegravir

>  <Synonyms> (4,574)
GS-9883

>  <Target> (4,574)
Integrase

>  <Form> (4,574)
Free Base

>  <CAS> (4,574)
1611493-60-7

>  <URL> (4,574)
http://www.selleckchem.com/products/bictegravir.html

$$$$

csChFnd80/03291913072D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,575)
4575

>  <Formula> (4,575)
C21H16N2O2S

>  <MolWeight> (4,575)
360.42894

>  <Cat> (4,575)
S5913

>  <Name> (4,575)
Cambinol

>  <Synonyms> (4,575)
N/A

>  <Target> (4,575)
TNF-alpha

>  <Form> (4,575)
Free Base

>  <CAS> (4,575)
14513-15-6

>  <URL> (4,575)
http://www.selleckchem.com/products/cambinol.html

$$$$

csChFnd80/03291913072D

 26 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (4,576)
4576

>  <Formula> (4,576)
C19H21BrN2O3S

>  <MolWeight> (4,576)
437.35064

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S5914

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AK 7

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N/A

>  <Target> (4,576)
Sirtuin

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>  <CAS> (4,576)
420831-40-9

>  <URL> (4,576)
http://www.selleckchem.com/products/ak-7.html

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csChFnd80/03291913072D

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>  <Formula> (4,577)
C15H12N2O

>  <MolWeight> (4,577)
236.26858

>  <Cat> (4,577)
S5915

>  <Name> (4,577)
OAC2

>  <Synonyms> (4,577)
N/A

>  <Target> (4,577)
Others

>  <Form> (4,577)
Free Base

>  <CAS> (4,577)
6019-39-2

>  <URL> (4,577)
http://www.selleckchem.com/products/oac2.html

$$$$

csChFnd80/03291913072D

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>  <Mol_ID> (4,578)
4578

>  <Formula> (4,578)
C22H26N4O3

>  <MolWeight> (4,578)
394.46684

>  <Cat> (4,578)
S5916

>  <Name> (4,578)
GSK 5959

>  <Synonyms> (4,578)
N/A

>  <Target> (4,578)
Epigenetic Reader Do

>  <Form> (4,578)
Free Base

>  <CAS> (4,578)
901245-65-6

>  <URL> (4,578)
http://www.selleckchem.com/products/gsk-5959.html

$$$$

csChFnd80/03291913072D

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4579

>  <Formula> (4,579)
C22H23N5O2

>  <MolWeight> (4,579)
389.45032

>  <Cat> (4,579)
S5917

>  <Name> (4,579)
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>  <Synonyms> (4,579)
GLPG0778, GSK2586184

>  <Target> (4,579)
JAK

>  <Form> (4,579)
Free Base

>  <CAS> (4,579)
1206163-45-2

>  <URL> (4,579)
http://www.selleckchem.com/products/solcitinib.html

$$$$

csChFnd80/03291913072D

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4580

>  <Formula> (4,580)
C22H15FN4O2S

>  <MolWeight> (4,580)
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S5918

>  <Name> (4,580)
CAY10602

>  <Synonyms> (4,580)
N/A

>  <Target> (4,580)
Sirtuin

>  <Form> (4,580)
Free Base

>  <CAS> (4,580)
374922-43-7

>  <URL> (4,580)
http://www.selleckchem.com/products/cay10602.html

$$$$

csChFnd80/03291913072D

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 11 15  1  0  0  0  0
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 21 22  1  0  0  0  0
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M  END
>  <Mol_ID> (4,581)
4581

>  <Formula> (4,581)
C18H22ClN5S

>  <MolWeight> (4,581)
375.91878

>  <Cat> (4,581)
S5919

>  <Name> (4,581)
KHS101 hydrochloride

>  <Synonyms> (4,581)
N/A

>  <Target> (4,581)
Microtubule Associat

>  <Form> (4,581)
hydrochloride

>  <CAS> (4,581)
1784282-12-7

>  <URL> (4,581)
http://www.selleckchem.com/products/khs101-hydrochloride.html

$$$$

csChFnd80/03291913072D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 16  8  2  0  0  0  0
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M  END
>  <Mol_ID> (4,582)
4582

>  <Formula> (4,582)
C24H24N2O3

>  <MolWeight> (4,582)
388.45896

>  <Cat> (4,582)
S5920

>  <Name> (4,582)
CA-5f

>  <Synonyms> (4,582)
N/A

>  <Target> (4,582)
Autophagy

>  <Form> (4,582)
Free Base

>  <CAS> (4,582)
1370032-19-1

>  <URL> (4,582)
http://www.selleckchem.com/products/ca-5f.html

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,583)
4583

>  <Formula> (4,583)
C20H34ClN3O4

>  <MolWeight> (4,583)
415.95466

>  <Cat> (4,583)
S5923

>  <Name> (4,583)
Celiprolol hydrochloride

>  <Synonyms> (4,583)
N/A

>  <Target> (4,583)
Adrenergic Receptor

>  <Form> (4,583)
hydrochloride

>  <CAS> (4,583)
57470-78-7

>  <URL> (4,583)
http://www.selleckchem.com/products/celiprolol-hydrochloride.html

$$$$

csChFnd80/03291913072D

 26 24  0  0  0  0  0  0  0  0999 V2000
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A   26
0.5H2O
M  END
>  <Mol_ID> (4,584)
4584

>  <Formula> (4,584)
C17H28Cl3N5R

>  <MolWeight> (4,584)
408.79672

>  <Cat> (4,584)
S5924

>  <Name> (4,584)
Olanexidine Hydrochloride semihydrate

>  <Synonyms> (4,584)
OPB-2045, OPB-2045G

>  <Target> (4,584)
Anti-infection

>  <Form> (4,584)
Hydrochloride semihydrate

>  <CAS> (4,584)
218282-71-4

>  <URL> (4,584)
http://www.selleckchem.com/products/olanexidine-hydrochloride-semihydrate.html

$$$$

csChFnd80/03291913072D

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    2.8000    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6373    1.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0622    6.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6808    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
  5  7  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
 15 19  1  0  0  0  0
 14 16  1  0  0  0  0
 13 14  1  0  0  0  0
 12 27  1  1  0  0  0
 10 12  1  0  0  0  0
  8 28  1  0  0  0  0
M  END
>  <Mol_ID> (4,585)
4585

>  <Formula> (4,585)
C21H27ClN2O5

>  <MolWeight> (4,585)
422.90248

>  <Cat> (4,585)
S5925

>  <Name> (4,585)
Olodaterol hydrochloride

>  <Synonyms> (4,585)
BI-1744 HCl

>  <Target> (4,585)
Adrenergic Receptor

>  <Form> (4,585)
hydrochloride

>  <CAS> (4,585)
869477-96-3

>  <URL> (4,585)
http://www.selleckchem.com/products/olodaterol-hydrochloride.html

$$$$

csChFnd80/03291913072D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2574    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1789    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 13 14  1  0  0  0  0
  9 10  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (4,586)
4586

>  <Formula> (4,586)
C17H27Cl2NO

>  <MolWeight> (4,586)
332.30838

>  <Cat> (4,586)
S5926

>  <Name> (4,586)
Pitolisant hydrochloride

>  <Synonyms> (4,586)
Tiprolisant hydrochloride, BF-2649 HCl

>  <Target> (4,586)
Histamine Receptor

>  <Form> (4,586)
hydrochloride

>  <CAS> (4,586)
903576-44-3

>  <URL> (4,586)
http://www.selleckchem.com/products/pitolisant-hydrochloride.html

$$$$

csChFnd80/03291913072D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (4,587)
4587

>  <Formula> (4,587)
C11H16ClN5

>  <MolWeight> (4,587)
253.73124

>  <Cat> (4,587)
S5927

>  <Name> (4,587)
Proguanil

>  <Synonyms> (4,587)
chlorguanide, chloroguanide

>  <Target> (4,587)
Anti-infection

>  <Form> (4,587)
Free Base

>  <CAS> (4,587)
500-92-5

>  <URL> (4,587)
http://www.selleckchem.com/products/proguanil.html

$$$$

csChFnd80/03291913072D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.9777    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9777    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895    3.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (4,588)
4588

>  <Formula> (4,588)
C15H22O

>  <MolWeight> (4,588)
218.33458

>  <Cat> (4,588)
S5928

>  <Name> (4,588)
Zerumbone

>  <Synonyms> (4,588)
N/A

>  <Target> (4,588)
Others

>  <Form> (4,588)
Free Base

>  <CAS> (4,588)
471-05-6

>  <URL> (4,588)
http://www.selleckchem.com/products/zerumbone.html

$$$$

csChFnd80/03291913072D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
  3 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (4,589)
4589

>  <Formula> (4,589)
C13H22O4

>  <MolWeight> (4,589)
242.31138

>  <Cat> (4,589)
S5929

>  <Name> (4,589)
4-Octyl Itaconate

>  <Synonyms> (4,589)
N/A

>  <Target> (4,589)
Nrf2

>  <Form> (4,589)
Free Base

>  <CAS> (4,589)
3133-16-2

>  <URL> (4,589)
http://www.selleckchem.com/products/4-octyl-Itaconate.html

$$$$

csChFnd80/03291913072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8180    3.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200    2.6422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2116    3.2949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4082    4.6833    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.6058    2.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7711    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8487    3.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180    4.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    3.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6058    1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2786    3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8487    5.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4082    6.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7862    3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9978    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  8  1  2  0  0  0  0
  3  2  1  1  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
 14  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  5  2  0  0  0  0
 11  7  1  0  0  0  0
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  7 19  1  1  0  0  0
 17  9  2  0  0  0  0
 16 10  1  0  0  0  0
 14 11  1  0  0  0  0
 13 12  1  0  0  0  0
 15 16  2  0  0  0  0
 18 15  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
>  <Mol_ID> (4,590)
4590

>  <Formula> (4,590)
C14H18Cl2N2O

>  <MolWeight> (4,590)
301.21152

>  <Cat> (4,590)
S5930

>  <Name> (4,590)
PNU 282987

>  <Synonyms> (4,590)
N/A

>  <Target> (4,590)
AChR

>  <Form> (4,590)
Free Base

>  <CAS> (4,590)
123464-89-1

>  <URL> (4,590)
http://www.selleckchem.com/products/pnu-282987.html

$$$$

csChFnd80/03291913072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4385    4.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    4.2170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    6.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    6.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8857    4.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    6.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    8.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8686    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    6.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679    0.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0975    8.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2899    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2882    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5006    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7105    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (4,591)
4591

>  <Formula> (4,591)
C18H15NO4

>  <MolWeight> (4,591)
309.316

>  <Cat> (4,591)
S5931

>  <Name> (4,591)
BQCA

>  <Synonyms> (4,591)
benzylquinolone carboxylic acid

>  <Target> (4,591)
AChR

>  <Form> (4,591)
Free Base

>  <CAS> (4,591)
338747-41-4

>  <URL> (4,591)
http://www.selleckchem.com/products/bqca.html

$$$$

csChFnd80/03291913072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    7.9089    1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3426    2.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2090    1.6465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2574    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  8 17  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (4,592)
4592

>  <Formula> (4,592)
C13H15N3O2S

>  <MolWeight> (4,592)
277.3421

>  <Cat> (4,592)
S5933

>  <Name> (4,592)
K 858

>  <Synonyms> (4,592)
N/A

>  <Target> (4,592)
Kinesin

>  <Form> (4,592)
Free Base

>  <CAS> (4,592)
72926-24-0

>  <URL> (4,592)
http://www.selleckchem.com/products/k858.html

$$$$

csChFnd80/03291913072D

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230    3.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142    6.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    5.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9160    3.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1270    1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5605    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1351    5.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7730    3.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9160    4.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  8 10  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 26 30  1  0  0  0  0
 20 24  1  0  0  0  0
 16 17  1  0  0  0  0
  7 16  1  0  0  0  0
  5  6  1  0  0  0  0
  2  5  1  0  0  0  0
 20 31  1  6  0  0  0
M  END
>  <Mol_ID> (4,593)
4593

>  <Formula> (4,593)
C25H32N2O4

>  <MolWeight> (4,593)
424.53258

>  <Cat> (4,593)
S5935

>  <Name> (4,593)
Alvimopan

>  <Synonyms> (4,593)
LY 246736, ADL 8-2698

>  <Target> (4,593)
Opioid Receptor

>  <Form> (4,593)
Free Base

>  <CAS> (4,593)
156053-89-3

>  <URL> (4,593)
http://www.selleckchem.com/products/alvimopan.html

$$$$

csChFnd80/03291913072D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1004    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6371    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    1.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    3.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (4,594)
4594

>  <Formula> (4,594)
C4H8O3

>  <MolWeight> (4,594)
104.10452

>  <Cat> (4,594)
S6119

>  <Name> (4,594)
2-Hydroxybutyric acid

>  <Synonyms> (4,594)
¦Á-hydroxybutyrate

>  <Target> (4,594)
Others

>  <Form> (4,594)
Free Base

>  <CAS> (4,594)
600-15-7

>  <URL> (4,594)
http://www.selleckchem.com/products/2-hydroxybutyric-acid.html

$$$$

csChFnd80/03291913072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.3982    2.8093    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6194    2.1246    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1988    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6342    0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.0398    2.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    4.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    6.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (4,595)
4595

>  <Formula> (4,595)
C13H25NO

>  <MolWeight> (4,595)
211.3437

>  <Cat> (4,595)
S6122

>  <Name> (4,595)
N-Ethyl-5-methyl-2-(1-methylethyl)-cyclohexanecarboxamide

>  <Form> (4,595)
Free Base

>  <CAS> (4,595)
39711-79-0

$$$$

csChFnd80/03291913072D

 25 28  0  0  0  0  0  0  0  0999 V2000
   10.7472    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1721    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9596    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 17 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (4,596)
4596

>  <Formula> (4,596)
C17H16N4O2S2

>  <MolWeight> (4,596)
372.46454

>  <Cat> (4,596)
S7302

>  <Name> (4,596)
TEPP-46 (ML265, CID-44246499, NCGC00186528)

>  <Synonyms> (4,596)
N/A

>  <Target> (4,596)
PKM

>  <Form> (4,596)
Free Base

>  <CAS> (4,596)
1221186-53-3

>  <URL> (4,596)
http://www.selleckchem.com/products/tepp-46.html

$$$$

csChFnd80/03291913072D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Gamma-secretase

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>  <CAS> (4,597)
749269-83-8

>  <URL> (4,597)
http://www.selleckchem.com/products/chf-5074.html

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>  <Formula> (4,598)
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>  <Synonyms> (4,598)
N/A

>  <Target> (4,598)
Raf

>  <Form> (4,598)
Free Base

>  <CAS> (4,598)
1393466-87-9

>  <URL> (4,598)
http://www.selleckchem.com/products/plx8394.html

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>  <Formula> (4,599)
C17H12F3NO4S

>  <MolWeight> (4,599)
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PT2385

>  <Synonyms> (4,599)
N/A

>  <Target> (4,599)
HIF

>  <Form> (4,599)
Free Base

>  <CAS> (4,599)
1672665-49-4

>  <URL> (4,599)
http://www.selleckchem.com/products/pt2385.html

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>  <Formula> (4,600)
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>  <MolWeight> (4,600)
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>  <Synonyms> (4,600)
N/A

>  <Target> (4,600)
Epigenetic Reader Do

>  <Form> (4,600)
Free Base

>  <CAS> (4,600)
18228-17-6

>  <URL> (4,600)
http://www.selleckchem.com/products/kg-501-2-naphthol-as-e-phosphate.html

$$$$

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>  <CAS> (4,601)
1196541-47-5

>  <URL> (4,601)
http://www.selleckchem.com/products/gdc-0575.html

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csChFnd80/03291913072D

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>  <Mol_ID> (4,602)
4602

>  <Formula> (4,602)
C24H28N4O3

>  <MolWeight> (4,602)
420.50412

>  <Cat> (4,602)
S8556

>  <Name> (4,602)
AZ31

>  <Synonyms> (4,602)
N/A

>  <Target> (4,602)
ATM/ATR

>  <Form> (4,602)
Free Base

>  <CAS> (4,602)
2088113-98-6

>  <URL> (4,602)
http://www.selleckchem.com/products/az31.html

$$$$

csChFnd80/03291913072D

 34 38  0  0  0  0  0  0  0  0999 V2000
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4603

>  <Formula> (4,603)
C23H14ClF3N6O

>  <MolWeight> (4,603)
482.8450696

>  <Cat> (4,603)
S8560

>  <Name> (4,603)
Seletalisib (UCB-5857)

>  <Synonyms> (4,603)
N/A

>  <Target> (4,603)
PI3K

>  <Form> (4,603)
Free Base

>  <CAS> (4,603)
1362850-20-1

>  <URL> (4,603)
http://www.selleckchem.com/products/seletalisib-ucb-5857.html

$$$$

csChFnd80/03291913072D

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4604

>  <Formula> (4,604)
C16H15FN4O

>  <MolWeight> (4,604)
298.3149032

>  <Cat> (4,604)
S8592

>  <Name> (4,604)
Pamiparib (BGB-290)

>  <Synonyms> (4,604)
N/A

>  <Target> (4,604)
PARP

>  <Form> (4,604)
Free Base

>  <CAS> (4,604)
1446261-44-4

>  <URL> (4,604)
http://www.selleckchem.com/products/bgb-290.html

$$$$

csChFnd80/03291913072D

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4605

>  <Formula> (4,605)
C29H29FN4O

>  <MolWeight> (4,605)
468.5651632

>  <Cat> (4,605)
S8609

>  <Name> (4,605)
Derazantinib(ARQ-087)

>  <Synonyms> (4,605)
N/A

>  <Target> (4,605)
FGFR

>  <Form> (4,605)
Free Base

>  <CAS> (4,605)
1234356-69-4

>  <URL> (4,605)
http://www.selleckchem.com/products/derazantinib.html

$$$$

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    6.5988    4.6184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5201    6.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4278    8.0466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0902    4.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569    7.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
  3 19  1  0  0  0  0
M  END
>  <Mol_ID> (4,606)
4606

>  <Formula> (4,606)
C13H12ClN3O2

>  <MolWeight> (4,606)
277.70628

>  <Cat> (4,606)
S8641

>  <Name> (4,606)
Nec-1s (7-Cl-O-Nec1)

>  <Synonyms> (4,606)
Necrostatin-1 stable

>  <Target> (4,606)
TNF-alpha

>  <Form> (4,606)
Free Base

>  <CAS> (4,606)
852391-15-2

>  <URL> (4,606)
http://www.selleckchem.com/products/nec-1s-7-cl-o-nec1.html

$$$$

csChFnd80/03291913072D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8709    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8709    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7709    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9709    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6709    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 12 31  1  0  0  0  0
M  END
>  <Mol_ID> (4,607)
4607

>  <Formula> (4,607)
C24H18ClN3O3

>  <MolWeight> (4,607)
431.87102

>  <Cat> (4,607)
S8654

>  <Name> (4,607)
ex229 (compound 991)

>  <Synonyms> (4,607)
N/A

>  <Target> (4,607)
AMPK

>  <Form> (4,607)
Free Base

>  <CAS> (4,607)
1219739-36-2

>  <URL> (4,607)
http://www.selleckchem.com/products/ex229-compound-991.html

$$$$

csChFnd80/03291913072D

 35 39  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4932   10.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2397    8.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0226    9.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3461    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0146    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4787    2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  7  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 30  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (4,608)
4608

>  <Formula> (4,608)
C24H23FN8O2

>  <MolWeight> (4,608)
474.4902232

>  <Cat> (4,608)
S8679

>  <Name> (4,608)
BTK inhibitor 1 (Compound 27)

>  <Synonyms> (4,608)
N/A

>  <Target> (4,608)
BTK

>  <Form> (4,608)
Free Base

>  <CAS> (4,608)
2230724-66-8

>  <URL> (4,608)
http://www.selleckchem.com/products/btk-inhibitor-1-compound27.html

$$$$

csChFnd80/03291913072D

 43 45  0  0  0  0  0  0  0  0999 V2000
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    1.2124    5.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
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 16 15  1  6  0  0  0
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 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
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 30 32  1  0  0  0  0
 23 33  2  0  0  0  0
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 37 23  1  0  0  0  0
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 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 30 42  1  0  0  0  0
M  END
>  <Mol_ID> (4,609)
4609

>  <Formula> (4,609)
C34H34Cl2F3NO3

>  <MolWeight> (4,609)
632.5398696

>  <Cat> (4,609)
S8689

>  <Name> (4,609)
RGX-104

>  <Synonyms> (4,609)
N/A

>  <Target> (4,609)
Liver X Receptor

>  <Form> (4,609)
Free Base

>  <CAS> (4,609)
610318-03-1

>  <URL> (4,609)
http://www.selleckchem.com/products/rgx-104.html

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,610)
4610

>  <Formula> (4,610)
C14H11ClN4S2

>  <MolWeight> (4,610)
334.84694

>  <Cat> (4,610)
S8700

>  <Name> (4,610)
TP0427736 HCl

>  <Synonyms> (4,610)
N/A

>  <Target> (4,610)
ALK

>  <Form> (4,610)
hydrochloride

>  <CAS> (4,610)
864374-00-5

>  <URL> (4,610)
http://www.selleckchem.com/products/tp0427736-hcl.html

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,611)
4611

>  <Formula> (4,611)
C34H48N4O4

>  <MolWeight> (4,611)
576.76932

>  <Cat> (4,611)
S8702

>  <Name> (4,611)
EBI-2511

>  <Synonyms> (4,611)
N/A

>  <Target> (4,611)
EZH1/2

>  <Form> (4,611)
Free Base

>  <CAS> (4,611)
2098546-05-3

>  <URL> (4,611)
http://www.selleckchem.com/products/ebi-2511.html

$$$$

csChFnd80/03291913072D

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>  <Mol_ID> (4,612)
4612

>  <Formula> (4,612)
C20H21N3O5S

>  <MolWeight> (4,612)
415.46284

>  <Cat> (4,612)
S8714

>  <Name> (4,612)
INCB057643

>  <Synonyms> (4,612)
N/A

>  <Target> (4,612)
Epigenetic Reader Do

>  <Form> (4,612)
Free Base

>  <CAS> (4,612)
1820889-23-3

>  <URL> (4,612)
http://www.selleckchem.com/products/incb057643.html

$$$$

csChFnd80/03291913072D

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>  <Mol_ID> (4,613)
4613

>  <Formula> (4,613)
C28H30FN3O4

>  <MolWeight> (4,613)
491.5539032

>  <Cat> (4,613)
S8723

>  <Name> (4,613)
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N/A

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Epigenetic Reader Do

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>  <CAS> (4,613)
2138861-99-9

>  <URL> (4,613)
http://www.selleckchem.com/products/abbv-744.html

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N/A

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CDK

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>  <CAS> (4,614)
1414943-88-6

>  <URL> (4,614)
http://www.selleckchem.com/products/atuveciclib-bay-1143572.html

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>  <Formula> (4,615)
C20H16N4O

>  <MolWeight> (4,615)
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>  <Synonyms> (4,615)
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>  <Target> (4,615)
ATM/ATR

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Free Base

>  <CAS> (4,615)
No CAS

>  <URL> (4,615)
http://www.selleckchem.com/products/az32.html

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N/A

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1570496-34-2

>  <URL> (4,616)
http://www.selleckchem.com/products/iacs-010759-iacs-10759.html

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csChFnd80/03291913072D

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N/A

>  <Target> (4,617)
PI3K

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1225037-39-7

>  <URL> (4,617)
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4618

>  <Formula> (4,618)
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>  <MolWeight> (4,618)
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>  <Cat> (4,618)
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>  <Name> (4,618)
A-485

>  <Synonyms> (4,618)
N/A

>  <Target> (4,618)
Histone Acetyltransf

>  <Form> (4,618)
Free Base

>  <CAS> (4,618)
1889279-16-6

>  <URL> (4,618)
http://www.selleckchem.com/products/a-485.html

$$$$

csChFnd80/03291913072D

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>  <Formula> (4,619)
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>  <MolWeight> (4,619)
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>  <Cat> (4,619)
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>  <Name> (4,619)
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>  <Synonyms> (4,619)
N/A

>  <Target> (4,619)
EGFR

>  <Form> (4,619)
Free Base

>  <CAS> (4,619)
1557267-42-1

>  <URL> (4,619)
http://www.selleckchem.com/products/avitinib-ac0010.html

$$$$

csChFnd80/03291913072D

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>  <Mol_ID> (4,620)
4620

>  <Formula> (4,620)
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>  <MolWeight> (4,620)
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>  <Cat> (4,620)
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>  <Name> (4,620)
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>  <Synonyms> (4,620)
N/A

>  <Target> (4,620)
Autophagy

>  <Form> (4,620)
Free Base

>  <CAS> (4,620)
2130033-55-3

>  <URL> (4,620)
http://www.selleckchem.com/products/phy34.html

$$$$

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2097938-73-1

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790702-57-7

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M  END
>  <Mol_ID> (4,625)
4625

>  <Formula> (4,625)
C19H15N3O6S

>  <MolWeight> (4,625)
413.4039

>  <Cat> (4,625)
S8754

>  <Name> (4,625)
Alofanib(RPT835)

>  <Synonyms> (4,625)
N/A

>  <Target> (4,625)
FGFR

>  <Form> (4,625)
Free Base

>  <CAS> (4,625)
1612888-66-0

>  <URL> (4,625)
http://www.selleckchem.com/products/alofanib-rpt835.html

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,626)
4626

>  <Formula> (4,626)
C23H24ClF2NO3

>  <MolWeight> (4,626)
435.8913664

>  <Cat> (4,626)
S8756

>  <Name> (4,626)
XRK3F2

>  <Synonyms> (4,626)
N/A

>  <Target> (4,626)
Others

>  <Form> (4,626)
Free Base

>  <CAS> (4,626)
No CAS

>  <URL> (4,626)
http://www.selleckchem.com/products/xrk3f2.html

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,627)
4627

>  <Formula> (4,627)
C24H21BrFN5O2

>  <MolWeight> (4,627)
510.3582432

>  <Cat> (4,627)
S8757

>  <Name> (4,627)
Ripretinib (DCC-2618)

>  <Synonyms> (4,627)
N/A

>  <Target> (4,627)
c-Kit

>  <Form> (4,627)
Free Base

>  <CAS> (4,627)
1442472-39-0

>  <URL> (4,627)
http://www.selleckchem.com/products/ripretinib-dcc-2618.html

$$$$

csChFnd80/03291913072D

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>  <Mol_ID> (4,628)
4628

>  <Formula> (4,628)
C43H42N4O6

>  <MolWeight> (4,628)
710.81678

>  <Cat> (4,628)
S8759

>  <Name> (4,628)
S55746 (S 055746,BCL201)

>  <Synonyms> (4,628)
N/A

>  <Target> (4,628)
Bcl-2

>  <Form> (4,628)
Free Base

>  <CAS> (4,628)
1448584-12-0

>  <URL> (4,628)
http://www.selleckchem.com/products/s55746-s055746-bcl201.html

$$$$

csChFnd80/03291913072D

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>  <MolWeight> (4,629)
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>  <Synonyms> (4,629)
N/A

>  <Target> (4,629)
Wnt/beta-catenin

>  <Form> (4,629)
Free Base

>  <CAS> (4,629)
1467093-03-3

>  <URL> (4,629)
http://www.selleckchem.com/products/adavivint.html

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csChFnd80/03291913072D

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4630

>  <Formula> (4,630)
C16H16N4O2

>  <MolWeight> (4,630)
296.32384

>  <Cat> (4,630)
S8763

>  <Name> (4,630)
ZL0420

>  <Synonyms> (4,630)
N/A

>  <Target> (4,630)
Epigenetic Reader Do

>  <Form> (4,630)
Free Base

>  <CAS> (4,630)
2229039-45-4

>  <URL> (4,630)
http://www.selleckchem.com/products/zl0420.html

$$$$

csChFnd80/03291913072D

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4631

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>  <MolWeight> (4,631)
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N/A

>  <Target> (4,631)
Autophagy

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>  <CAS> (4,631)
1807988-47-1

>  <URL> (4,631)
http://www.selleckchem.com/products/iitz-01.html

$$$$

csChFnd80/03291913072D

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>  <Mol_ID> (4,632)
4632

>  <Formula> (4,632)
C19H15ClN2O4S2

>  <MolWeight> (4,632)
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>  <Cat> (4,632)
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>  <Name> (4,632)
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>  <Synonyms> (4,632)
N/A

>  <Target> (4,632)
PPAR

>  <Form> (4,632)
Free Base

>  <CAS> (4,632)
927961-18-0

>  <URL> (4,632)
http://www.selleckchem.com/products/lanifibranor-iva-337.html

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,637)
4637

>  <Formula> (4,637)
C18H13F2N3O3S

>  <MolWeight> (4,637)
389.3759264

>  <Cat> (4,637)
S8776

>  <Name> (4,637)
WM-1119

>  <Synonyms> (4,637)
N/A

>  <Target> (4,637)
Histone Acetyltransf

>  <Form> (4,637)
Free Base

>  <CAS> (4,637)
2055397-28-7

>  <URL> (4,637)
http://www.selleckchem.com/products/wm-1119.html

$$$$

csChFnd80/03291913072D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,638)
4638

>  <Formula> (4,638)
C25H27N5O2

>  <MolWeight> (4,638)
429.51418

>  <Cat> (4,638)
S8777

>  <Name> (4,638)
Evobrutinib

>  <Synonyms> (4,638)
M-2951, MSC-2364447C

>  <Target> (4,638)
BTK

>  <Form> (4,638)
Free Base

>  <CAS> (4,638)
1415823-73-2

>  <URL> (4,638)
http://www.selleckchem.com/products/evobrutinib.html

$$$$

csChFnd80/03291913072D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,639)
4639

>  <Formula> (4,639)
C19H21N3O3S

>  <MolWeight> (4,639)
371.45334

>  <Cat> (4,639)
S8789

>  <Name> (4,639)
SSE15206

>  <Synonyms> (4,639)
N/A

>  <Target> (4,639)
Microtubule Associat

>  <Form> (4,639)
Free Base

>  <CAS> (4,639)
1370046-40-4

>  <URL> (4,639)
http://www.selleckchem.com/products/sse15206.html

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,640)
4640

>  <Formula> (4,640)
C29H25N3O4S

>  <MolWeight> (4,640)
511.5915

>  <Cat> (4,640)
S8790

>  <Name> (4,640)
ML385

>  <Synonyms> (4,640)
N/A

>  <Target> (4,640)
Nrf2

>  <Form> (4,640)
Free Base

>  <CAS> (4,640)
846557-71-9

>  <URL> (4,640)
http://www.selleckchem.com/products/ml385.html

$$$$

csChFnd80/03291913072D

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>  <Formula> (4,641)
C22H21F3N6O2

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458.4363496

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CC-90003

>  <Synonyms> (4,641)
N/A

>  <Target> (4,641)
ERK

>  <Form> (4,641)
Free Base

>  <CAS> (4,641)
1621999-82-3

>  <URL> (4,641)
http://www.selleckchem.com/products/cc-90003.html

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>  <Name> (4,642)
MK-3903

>  <Synonyms> (4,642)
N/A

>  <Target> (4,642)
AMPK

>  <Form> (4,642)
Free Base

>  <CAS> (4,642)
1219737-12-8

>  <URL> (4,642)
http://www.selleckchem.com/products/mk-3903.html

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>  <Mol_ID> (4,643)
4643

>  <Formula> (4,643)
C17H13ClN2O3

>  <MolWeight> (4,643)
328.74972

>  <Cat> (4,643)
S8813

>  <Name> (4,643)
LIT-927

>  <Synonyms> (4,643)
N/A

>  <Target> (4,643)
CXCR

>  <Form> (4,643)
Free Base

>  <CAS> (4,643)
2172879-52-4

>  <URL> (4,643)
http://www.selleckchem.com/products/lit-927.html

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4644

>  <Formula> (4,644)
C17H11NO7

>  <MolWeight> (4,644)
341.27174

>  <Cat> (4,644)
S9193

>  <Name> (4,644)
Aristolochic acid A

>  <Synonyms> (4,644)
Aristolochic Acid I, Aristolochin, Aristolochine, TR 1736

>  <Target> (4,644)
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>  <Form> (4,644)
Free Base

>  <CAS> (4,644)
313-67-7

>  <URL> (4,644)
http://www.selleckchem.com/products/aristolochic-acid-a.html

$$$$

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>  <Mol_ID> (4,645)
4645

>  <Formula> (4,645)
C24H28O4

>  <MolWeight> (4,645)
380.47672

>  <Cat> (4,645)
S9201

>  <Name> (4,645)
Levistilide A

>  <Synonyms> (4,645)
Diligustilide

>  <Target> (4,645)
P-gp

>  <Form> (4,645)
Free Base

>  <CAS> (4,645)
88182-33-6

>  <URL> (4,645)
http://www.selleckchem.com/products/levistilide-a.html

$$$$

csChFnd80/03291913072D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (4,646)
4646

>  <Formula> (4,646)
C9H8O

>  <MolWeight> (4,646)
132.15922

>  <Cat> (4,646)
S9346

>  <Name> (4,646)
1-Indanone

>  <Synonyms> (4,646)
Indan-1-one, Alpha-Indanone

>  <Target> (4,646)
Others

>  <Form> (4,646)
Free Base

>  <CAS> (4,646)
83-33-0

>  <URL> (4,646)
http://www.selleckchem.com/products/1-indanone.html

$$$$

csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4399    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    2.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    4.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8870    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    6.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
M  END
>  <Mol_ID> (4,647)
4647

>  <Formula> (4,647)
C8H8O4

>  <MolWeight> (4,647)
168.14672

>  <Cat> (4,647)
S9352

>  <Name> (4,647)
Homogentisic Acid

>  <Synonyms> (4,647)
Melanic acid; 2,5-dihydroxyphenylacetic acid

>  <Target> (4,647)
Others

>  <Form> (4,647)
Free Base

>  <CAS> (4,647)
451-13-8

>  <URL> (4,647)
http://www.selleckchem.com/products/homogentisic-acid.html

$$$$

csChFnd80/03291913072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.1071    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3211    2.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1082    0.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947    4.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5211    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3211    4.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3198    0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700    0.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526    2.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5211    0.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    2.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (4,648)
4648

>  <Formula> (4,648)
C13H10O3

>  <MolWeight> (4,648)
214.2167

>  <Cat> (4,648)
S9355

>  <Name> (4,648)
2,4'-Dihydroxybenzophenone

>  <Synonyms> (4,648)
N/A

>  <Target> (4,648)
Others

>  <Form> (4,648)
Free Base

>  <CAS> (4,648)
606-12-2

>  <URL> (4,648)
http://www.selleckchem.com/products/2-4-dihydroxybenzophenone.html

$$$$

csChFnd80/03291913072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6325    3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    4.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    2.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367    4.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    5.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    1.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367    1.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    6.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203    6.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    2.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    7.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203    7.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2691    1.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    8.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (4,649)
4649

>  <Formula> (4,649)
C15H10O4

>  <MolWeight> (4,649)
254.2375

>  <Cat> (4,649)
S9356

>  <Name> (4,649)
7,8-Dihydroxy-4-phenylcoumarin

>  <Synonyms> (4,649)
N/A

>  <Target> (4,649)
Others

>  <Form> (4,649)
Free Base

>  <CAS> (4,649)
842-01-3

>  <URL> (4,649)
http://www.selleckchem.com/products/7-8-dihydroxy-4-phenylcoumarin.html

$$$$

csChFnd80/03291913072D

 11 13  0  0  0  0  0  0  0  0999 V2000
    2.0900    3.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607    2.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806    1.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2774    2.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    4.4261    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735    1.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645    0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904    1.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389    0.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (4,650)
4650

>  <Formula> (4,650)
C10H15I

>  <MolWeight> (4,650)
262.13057

>  <Cat> (4,650)
S9371

>  <Name> (4,650)
1-Iodoadamantane

>  <Synonyms> (4,650)
Adamantyl iodide

>  <Target> (4,650)
Others

>  <Form> (4,650)
Free Base

>  <CAS> (4,650)
768-93-4

>  <URL> (4,650)
http://www.selleckchem.com/products/1-iodoadamantane.html

$$$$

csChFnd80/03291913072D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.4192    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    4.2215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    3.5476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    3.5008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6369    2.1251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2306    2.0846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.1819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451    1.4136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8720    1.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276    1.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0954    2.1571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    6.3054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8441    5.6107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6225    7.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    8.4107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1976    7.6948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    4.2107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0534    6.3160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0473    7.7160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2689    5.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4814    6.3213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  1  0  0  0
  5  8  1  0  0  0  0
  5  9  1  6  0  0  0
  6 10  1  6  0  0  0
  6  8  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  1  0  0  0
 14 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (4,651)
4651

>  <Formula> (4,651)
C12H22O11

>  <MolWeight> (4,651)
342.29648

>  <Cat> (4,651)
S9448

>  <Name> (4,651)
D-(+)-Turanose

>  <Synonyms> (4,651)
N/A

>  <Target> (4,651)
Others

>  <Form> (4,651)
Free Base

>  <CAS> (4,651)
547-25-1

>  <URL> (4,651)
http://www.selleckchem.com/products/d-turanose.html

$$$$

csChFnd80/03291913072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.8536    1.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    2.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170    0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1088    2.2271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3845    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0988    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    2.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    3.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (4,652)
4652

>  <Formula> (4,652)
C6H6N2O2

>  <MolWeight> (4,652)
138.12404

>  <Cat> (4,652)
S9449

>  <Name> (4,652)
Urocanic acid

>  <Synonyms> (4,652)
N/A

>  <Target> (4,652)
Others

>  <Form> (4,652)
Free Base

>  <CAS> (4,652)
104-98-3

>  <URL> (4,652)
http://www.selleckchem.com/products/urocanic-acid.html

$$$$

csChFnd80/03291913072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.4086    2.4677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7321    2.9239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2859    3.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    1.1402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0020    4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    2.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536    2.4665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6114    1.1384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8226    0.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3155    4.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9365    5.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1247    2.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8339    2.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3619    3.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    4.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7001    4.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072    4.7861    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059    3.4789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    6.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
M  END
>  <Mol_ID> (4,653)
4653

>  <Formula> (4,653)
C9H13N2O9P

>  <MolWeight> (4,653)
324.181281

>  <Cat> (4,653)
S9451

>  <Name> (4,653)
Uridine 5'-monophosphate

>  <Synonyms> (4,653)
Uridylic acid, 5'-Uridylic acid, Uridine phosphate, 5'-UMP, Uridine 5'-phosphoric acid

>  <Target> (4,653)
DNA/RNA Synthesis

>  <Form> (4,653)
Free Base

>  <CAS> (4,653)
58-97-9

>  <URL> (4,653)
http://www.selleckchem.com/products/uridine-5-monophosphate.html

$$$$

csChFnd80/03291913072D

 13 12  0  0  0  0  0  0  0  0999 V2000
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (4,654)
4654

>  <Formula> (4,654)
C11H20O2

>  <MolWeight> (4,654)
184.2753

>  <Cat> (4,654)
S9452

>  <Name> (4,654)
10-Undecenoic acid

>  <Synonyms> (4,654)
N/A

>  <Target> (4,654)
Others

>  <Form> (4,654)
Free Base

>  <CAS> (4,654)
112-38-9

>  <URL> (4,654)
http://www.selleckchem.com/products/10-undecenoic-acid.html

$$$$

csChFnd80/03291913072D

 13 12  0  0  0  0  0  0  0  0999 V2000
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (4,655)
4655

>  <Formula> (4,655)
C11H22O2

>  <MolWeight> (4,655)
186.29118

>  <Cat> (4,655)
S9454

>  <Name> (4,655)
Undecanoic acid

>  <Synonyms> (4,655)
Undecylic acid

>  <Target> (4,655)
Others

>  <Form> (4,655)
Free Base

>  <CAS> (4,655)
112-37-8

>  <URL> (4,655)
http://www.selleckchem.com/products/undecanoic-acid.html

$$$$

csChFnd80/03291913072D

 44 48  0  0  0  0  0  0  0  0999 V2000
    6.0621    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1243    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1243    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1243    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
  1 12  1  0  0  0  0
  7 21  1  0  0  0  0
  5 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  6  0  0  0
 35 38  1  1  0  0  0
 34 39  1  6  0  0  0
 33 40  1  6  0  0  0
 32 30  1  1  0  0  0
 26 30  1  6  0  0  0
 41 42  1  0  0  0  0
 29 41  1  1  0  0  0
 28 43  1  6  0  0  0
 27 44  1  1  0  0  0
 23 25  1  0  0  0  0
  2 23  1  0  0  0  0
M  END
>  <Mol_ID> (4,656)
4656

>  <Formula> (4,656)
C28H32O16

>  <MolWeight> (4,656)
624.54408

>  <Cat> (4,656)
S9455

>  <Name> (4,656)
Isorhamnetin 3-O-neohesperoside

>  <Synonyms> (4,656)
N/A

>  <Target> (4,656)
Others

>  <Form> (4,656)
Free Base

>  <CAS> (4,656)
55033-90-4

>  <URL> (4,656)
http://www.selleckchem.com/products/isorhamnetin-3-o-neohesperoside.html

$$$$

csChFnd80/03291913072D

 49 49  0  0  0  0  0  0  0  0999 V2000
    6.0734    9.0434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    6.9696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9108    5.0660    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5111    7.4879    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4878    6.2661    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8642    8.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8594    6.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    6.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2808    6.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796    8.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    4.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6808    2.9254    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.2809    2.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2884    3.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6808    5.0143    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8884    3.9255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4805    9.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441    6.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6127    7.1474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5309    7.6657    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.5541    6.4437    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.1779    8.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1826    7.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9754    6.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7613    7.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7626    8.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9836    5.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5614    9.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3980    6.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8274    6.4512    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.0419    5.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6724    4.2959    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   11.6358    2.0367    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.0873    2.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0501    3.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7835    0.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5249    4.3032    0.0000 Mn  0  2  0  0  0  0  0  0  0  0  0  0
   11.0404    6.4784    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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    7.1108   10.1172    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
    2.4442   10.1172    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
    4.7775    5.4505    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
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 23 28  2  0  0  0  0
  7  8  2  0  0  0  0
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 29 30  2  0  0  0  0
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M  END
>  <Mol_ID> (4,657)
4657

>  <Formula> (4,657)
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>  <MolWeight> (4,657)
757.323061

>  <Cat> (4,657)
S9456

>  <Name> (4,657)
Mangafodipir Trisodium

>  <Synonyms> (4,657)
N/A

>  <Target> (4,657)
N/A

>  <Form> (4,657)
Trisodium

>  <CAS> (4,657)
140678-14-4

>  <URL> (4,657)
N/A

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,658)
4658

>  <Formula> (4,658)
C11H11NO2

>  <MolWeight> (4,658)
189.21054

>  <Cat> (4,658)
S9457

>  <Name> (4,658)
Phensuximide

>  <Synonyms> (4,658)
N/A

>  <Target> (4,658)
N/A

>  <Form> (4,658)
Free Base

>  <CAS> (4,658)
86-34-0

>  <URL> (4,658)
N/A

$$$$

csChFnd80/03291913072D

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A   47
R
M  END
>  <Mol_ID> (4,659)
4659

>  <Formula> (4,659)
C29H38N5O8RS

>  <MolWeight> (4,659)
616.70572

>  <Cat> (4,659)
S9458

>  <Name> (4,659)
Ergoloid Mesylates

>  <Synonyms> (4,659)
N/A

>  <Target> (4,659)
N/A

>  <Form> (4,659)
Mesylates

>  <CAS> (4,659)
8067-24-1

>  <URL> (4,659)
N/A

$$$$

csChFnd80/03291913072D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,660)
4660

>  <Formula> (4,660)
C11H22ClN

>  <MolWeight> (4,660)
203.75208

>  <Cat> (4,660)
S9459

>  <Name> (4,660)
Mecamylamine Hydrochloride

>  <Synonyms> (4,660)
N/A

>  <Target> (4,660)
N/A

>  <Form> (4,660)
Hydrochloride

>  <CAS> (4,660)
826-39-1

>  <URL> (4,660)
N/A

$$$$

csChFnd80/03291913072D

 15 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,661)
4661

>  <Formula> (4,661)
C11H12N2O2

>  <MolWeight> (4,661)
204.22518

>  <Cat> (4,661)
S9460

>  <Name> (4,661)
Ethotoin

>  <Synonyms> (4,661)
N/A

>  <Target> (4,661)
N/A

>  <Form> (4,661)
Free Base

>  <CAS> (4,661)
86-35-1

>  <URL> (4,661)
N/A

$$$$

csChFnd80/03291913072D

 19 18  0  0  0  0  0  0  0  0999 V2000
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n
M  END
>  <Mol_ID> (4,662)
4662

>  <Formula> (4,662)
C14H21NO3R

>  <MolWeight> (4,662)
251.32144

>  <Cat> (4,662)
S9461

>  <Name> (4,662)
Benzonatate

>  <Synonyms> (4,662)
N/A

>  <Target> (4,662)
N/A

>  <Form> (4,662)
Free Base

>  <CAS> (4,662)
32760-16-0

>  <URL> (4,662)
N/A

$$$$

csChFnd80/03291913072D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    0.0000    3.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6894    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9023    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9023    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1148    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1148    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (4,663)
4663

>  <Formula> (4,663)
C12H13N3O2

>  <MolWeight> (4,663)
231.25052

>  <Cat> (4,663)
S9462

>  <Name> (4,663)
Isocarboxazid

>  <Synonyms> (4,663)
N/A

>  <Target> (4,663)
N/A

>  <Form> (4,663)
Free Base

>  <CAS> (4,663)
59-63-2

>  <URL> (4,663)
N/A

$$$$

csChFnd80/03291913072D

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   12.1238   11.1874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8849   17.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7963   17.3361    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    8.2110    1.3848    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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M  END
>  <Mol_ID> (4,664)
4664

>  <Formula> (4,664)
C32H52Br2N4O4

>  <MolWeight> (4,664)
716.58768

>  <Cat> (4,664)
S9463

>  <Name> (4,664)
Demecarium Bromide

>  <Synonyms> (4,664)
N/A

>  <Target> (4,664)
N/A

>  <Form> (4,664)
Bromide

>  <CAS> (4,664)
56-94-0

>  <URL> (4,664)
N/A

$$$$

csChFnd80/03291913072D

 35 37  0  0  0  0  0  0  0  0999 V2000
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    3.6687    2.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113    2.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,665)
4665

>  <Formula> (4,665)
C25H31N3O6

>  <MolWeight> (4,665)
469.53014

>  <Cat> (4,665)
S9465

>  <Name> (4,665)
Methysergide Maleate

>  <Synonyms> (4,665)
N/A

>  <Target> (4,665)
N/A

>  <Form> (4,665)
Maleate

>  <CAS> (4,665)
129-49-7

>  <URL> (4,665)
N/A

$$$$

csChFnd80/03291913072D

 23 25  0  0  0  0  0  0  0  0999 V2000
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 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (4,666)
4666

>  <Formula> (4,666)
C15H21N5O3

>  <MolWeight> (4,666)
319.35894

>  <Cat> (4,666)
S9466

>  <Name> (4,666)
Methenamine Hippurate

>  <Synonyms> (4,666)
N/A

>  <Target> (4,666)
N/A

>  <Form> (4,666)
Hippurate

>  <CAS> (4,666)
5714-73-8

>  <URL> (4,666)
N/A

$$$$

csChFnd80/03291913072D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,667)
4667

>  <Formula> (4,667)
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>  <MolWeight> (4,667)
443.62526

>  <Cat> (4,667)
S9467

>  <Name> (4,667)
Thiothixene

>  <Synonyms> (4,667)
N/A

>  <Target> (4,667)
N/A

>  <Form> (4,667)
Free Base

>  <CAS> (4,667)
3313-26-6

>  <URL> (4,667)
N/A

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,668)
4668

>  <Formula> (4,668)
C36H60N2O8S

>  <MolWeight> (4,668)
680.9352

>  <Cat> (4,668)
S9470

>  <Name> (4,668)
Penbutolol Sulfate

>  <Synonyms> (4,668)
N/A

>  <Target> (4,668)
N/A

>  <Form> (4,668)
Sulfate

>  <CAS> (4,668)
38363-32-5

>  <URL> (4,668)
N/A

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,669)
4669

>  <Formula> (4,669)
C20H34GdN5O10

>  <MolWeight> (4,669)
661.76146

>  <Cat> (4,669)
S9471

>  <Name> (4,669)
Gadoversetamide

>  <Synonyms> (4,669)
N/A

>  <Target> (4,669)
N/A

>  <Form> (4,669)
Free Base

>  <CAS> (4,669)
131069-91-5

>  <URL> (4,669)
N/A

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,670)
4670

>  <Formula> (4,670)
C12H21N5O3

>  <MolWeight> (4,670)
283.32684

>  <Cat> (4,670)
S9472

>  <Name> (4,670)
Oxtriphylline

>  <Synonyms> (4,670)
N/A

>  <Target> (4,670)
N/A

>  <Form> (4,670)
Free Base

>  <CAS> (4,670)
4499-40-5

>  <URL> (4,670)
N/A

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,671)
4671

>  <Formula> (4,671)
C31H42O17

>  <MolWeight> (4,671)
686.65498

>  <Cat> (4,671)
S9473

>  <Name> (4,671)
Nuzhenide

>  <Synonyms> (4,671)
Specnuezhenide

>  <Target> (4,671)
Others

>  <Form> (4,671)
Free Base

>  <CAS> (4,671)
39011-92-2

>  <URL> (4,671)
http://www.selleckchem.com/products/nuzhenide.html

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,672)
4672

>  <Formula> (4,672)
C17H26O11

>  <MolWeight> (4,672)
406.38174

>  <Cat> (4,672)
S9474

>  <Name> (4,672)
Acetylharpagide

>  <Synonyms> (4,672)
N/A

>  <Target> (4,672)
Immunology & Inflamm

>  <Form> (4,672)
Free Base

>  <CAS> (4,672)
6926-14-3

>  <URL> (4,672)
http://www.selleckchem.com/products/acetylharpagide.html

$$$$

csChFnd80/03291913072D

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>  <Mol_ID> (4,673)
4673

>  <Formula> (4,673)
C27H45NO2

>  <MolWeight> (4,673)
415.6517

>  <Cat> (4,673)
S9475

>  <Name> (4,673)
Hupehenine

>  <Synonyms> (4,673)
N/A

>  <Target> (4,673)
Others

>  <Form> (4,673)
Free Base

>  <CAS> (4,673)
98243-57-3

>  <URL> (4,673)
http://www.selleckchem.com/products/hupehenine.html

$$$$

csChFnd80/03291913072D

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 11  1  1  0  0  0  0
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  4  5  1  0  0  0  0
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 20 21  1  0  0  0  0
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  8  9  1  0  0  0  0
  5 23  1  0  0  0  0
  9 10  1  0  0  0  0
 15 24  2  0  0  0  0
M  END
>  <Mol_ID> (4,674)
4674

>  <Formula> (4,674)
C16H25NO2

>  <MolWeight> (4,674)
263.3752

>  <Cat> (4,674)
S9476

>  <Name> (4,674)
Dendrobine

>  <Form> (4,674)
Free Base

>  <CAS> (4,674)
2115-91-5

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,675)
4675

>  <Formula> (4,675)
C27H30O18

>  <MolWeight> (4,675)
642.5163

>  <Cat> (4,675)
S9479

>  <Name> (4,675)
Complanatoside A

>  <Synonyms> (4,675)
N/A

>  <Target> (4,675)
Others

>  <Form> (4,675)
Free Base

>  <CAS> (4,675)
146501-37-3

>  <URL> (4,675)
http://www.selleckchem.com/products/complanatoside-a.html

$$$$

csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  2  5  2  0  0  0  0
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M  END
>  <Mol_ID> (4,676)
4676

>  <Formula> (4,676)
C10H12O2

>  <MolWeight> (4,676)
164.20108

>  <Cat> (4,676)
S9480

>  <Name> (4,676)
Raspberry Ketone

>  <Synonyms> (4,676)
p-Hydroxybenzyl acetone, Frambinone, Oxyphenylon, Rheosmin, Rasketone

>  <Target> (4,676)
Others

>  <Form> (4,676)
Free Base

>  <CAS> (4,676)
5471-51-2

>  <URL> (4,676)
http://www.selleckchem.com/products/raspberry-ketone.html

$$$$

csChFnd80/03291913072D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,677)
4677

>  <Formula> (4,677)
C22H32O6

>  <MolWeight> (4,677)
392.48588

>  <Cat> (4,677)
S9481

>  <Name> (4,677)
Blinin

>  <Synonyms> (4,677)
N/A

>  <Target> (4,677)
Others

>  <Form> (4,677)
Free Base

>  <CAS> (4,677)
125675-09-4

>  <URL> (4,677)
http://www.selleckchem.com/products/blinin.html

$$$$

csChFnd80/03291913072D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,678)
4678

>  <Formula> (4,678)
C10H10O2

>  <MolWeight> (4,678)
162.1852

>  <Cat> (4,678)
S9482

>  <Name> (4,678)
2-methoxycinnamaldehyde

>  <Synonyms> (4,678)
O-methoxycinnamaldehyde

>  <Target> (4,678)
Others

>  <Form> (4,678)
Free Base

>  <CAS> (4,678)
1504-74-1

>  <URL> (4,678)
http://www.selleckchem.com/products/2-methoxycinnamaldehyde.html

$$$$

csChFnd80/03291913072D

 37 39  0  0  0  0  0  0  0  0999 V2000
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   13.3350    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,679)
4679

>  <Formula> (4,679)
C25H24O12

>  <MolWeight> (4,679)
516.45086

>  <Cat> (4,679)
S9483

>  <Name> (4,679)
4,5-Dicaffeoylquinic acid

>  <Synonyms> (4,679)
Isochlorogenic acid C

>  <Target> (4,679)
Anti-infection

>  <Form> (4,679)
Free Base

>  <CAS> (4,679)
57378-72-0

>  <URL> (4,679)
http://www.selleckchem.com/products/dicaffeoylquinic-acid.html

$$$$

csChFnd80/03291913072D

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>  <Mol_ID> (4,680)
4680

>  <Formula> (4,680)
C26H44O8

>  <MolWeight> (4,680)
484.62276

>  <Cat> (4,680)
S9484

>  <Name> (4,680)
Darutoside

>  <Synonyms> (4,680)
N/A

>  <Target> (4,680)
Others

>  <Form> (4,680)
Free Base

>  <CAS> (4,680)
59219-65-7

>  <URL> (4,680)
http://www.selleckchem.com/products/darutoside.html

$$$$

csChFnd80/03291913072D

 35 39  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (4,681)
4681

>  <Formula> (4,681)
C30H48O2

>  <MolWeight> (4,681)
440.70092

>  <Cat> (4,681)
S9485

>  <Name> (4,681)
Waltonitone

>  <Synonyms> (4,681)
N/A

>  <Target> (4,681)
Others

>  <Form> (4,681)
Free Base

>  <CAS> (4,681)
1252676-55-3

>  <URL> (4,681)
http://www.selleckchem.com/products/waltonitone.html

$$$$

csChFnd80/03291913072D

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>  <Mol_ID> (4,682)
4682

>  <Formula> (4,682)
C24H28O7

>  <MolWeight> (4,682)
428.47492

>  <Cat> (4,682)
S9487

>  <Name> (4,682)
Praeruptorin C

>  <Synonyms> (4,682)
N/A

>  <Target> (4,682)
Others

>  <Form> (4,682)
Free Base

>  <CAS> (4,682)
72463-77-5

>  <URL> (4,682)
http://www.selleckchem.com/products/praeruptorin-c.html

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,683)
4683

>  <Formula> (4,683)
C20H28O8

>  <MolWeight> (4,683)
396.43152

>  <Cat> (4,683)
S9488

>  <Name> (4,683)
Praeruptorin D

>  <Synonyms> (4,683)
N/A

>  <Target> (4,683)
Immunology & Inflamm

>  <Form> (4,683)
Free Base

>  <CAS> (4,683)
136085-37-5

>  <URL> (4,683)
http://www.selleckchem.com/products/praeruptorin-d.html

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,684)
4684

>  <Formula> (4,684)
C20H24O4

>  <MolWeight> (4,684)
328.40216

>  <Cat> (4,684)
S9491

>  <Name> (4,684)
(+)-Guaiacin

>  <Synonyms> (4,684)
N/A

>  <Target> (4,684)
Others

>  <Form> (4,684)
Free Base

>  <CAS> (4,684)
88547-66-4

>  <URL> (4,684)
http://www.selleckchem.com/products/guaiacin.html

$$$$

csChFnd80/03291913072D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,685)
4685

>  <Formula> (4,685)
C20H34O3

>  <MolWeight> (4,685)
322.48216

>  <Cat> (4,685)
S9494

>  <Name> (4,685)
Darutigenol

>  <Synonyms> (4,685)
N/A

>  <Target> (4,685)
Others

>  <Form> (4,685)
Free Base

>  <CAS> (4,685)
5940-00-1

>  <URL> (4,685)
http://www.selleckchem.com/products/darutigenol.html

$$$$

csChFnd80/03291913072D

 39 43  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (4,686)
4686

>  <Formula> (4,686)
C30H48O6

>  <MolWeight> (4,686)
504.69852

>  <Cat> (4,686)
S9502

>  <Name> (4,686)
Madecassic acid

>  <Synonyms> (4,686)
Brahmic acid

>  <Target> (4,686)
Immunology & Inflamm

>  <Form> (4,686)
Free Base

>  <CAS> (4,686)
2438-80-4

>  <URL> (4,686)
http://www.selleckchem.com/products/madecassic-acid.html

$$$$

csChFnd80/03291913072D

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  8 10  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
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 14 19  2  0  0  0  0
 14 20  2  0  0  0  0
M  END
>  <Mol_ID> (4,687)
4687

>  <Formula> (4,687)
C8H8F3N3O4S2

>  <MolWeight> (4,687)
331.2920296

>  <Cat> (4,687)
S9504

>  <Name> (4,687)
Hydroflumethiazide 

>  <Synonyms> (4,687)
Idroflumetiazide, Metforylthiadiazin

>  <Target> (4,687)
Others

>  <Form> (4,687)
Free Base

>  <CAS> (4,687)
135-09-1

>  <URL> (4,687)
http://www.selleckchem.com/products/hydroflumethiazide.html

$$$$

csChFnd80/03291913072D

 36 40  0  0  0  0  0  0  0  0999 V2000
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 14  7  1  0  0  0  0
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  8 18  1  0  0  0  0
  9  8  1  0  0  0  0
  8 35  1  6  0  0  0
 16  9  1  0  0  0  0
 30  9  1  0  0  0  0
 31  9  1  0  0  0  0
 14 10  1  0  0  0  0
 23 11  2  0  0  0  0
 27 11  1  0  0  0  0
 15 12  1  0  0  0  0
 18 13  1  0  0  0  0
 24 16  2  0  0  0  0
 22 16  1  0  0  0  0
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 25 19  1  0  0  0  0
 21 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 21  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (4,688)
4688

>  <Formula> (4,688)
C30H46O3

>  <MolWeight> (4,688)
454.68444

>  <Cat> (4,688)
S9505

>  <Name> (4,688)
Oleanonic Acid

>  <Synonyms> (4,688)
3-Ketooleanolic Acid, 3-Oxooleanolic acid

>  <Target> (4,688)
Others

>  <Form> (4,688)
Free Base

>  <CAS> (4,688)
17990-42-0

>  <URL> (4,688)
http://www.selleckchem.com/products/oleanonic-acid.html

$$$$

csChFnd80/03291913072D

 28 32  0  0  0  0  0  0  0  0999 V2000
    5.7911    2.8021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.5822    2.1039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.3687    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 25  3  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (4,689)
4689

>  <Formula> (4,689)
C22H27NO2

>  <MolWeight> (4,689)
337.45528

>  <Cat> (4,689)
S9506

>  <Name> (4,689)
Danazol

>  <Synonyms> (4,689)
WIN-17757; 2,3-Isoxazolethisterone

>  <Target> (4,689)
Estrogen/progestogen

>  <Form> (4,689)
Free Base

>  <CAS> (4,689)
17230-88-5

>  <URL> (4,689)
http://www.selleckchem.com/products/danazol.html

$$$$

csChFnd80/03291913072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0044    2.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6408    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  9  1  0  0  0  0
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 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (4,690)
4690

>  <Formula> (4,690)
C8H11NO3

>  <MolWeight> (4,690)
169.17784

>  <Cat> (4,690)
S9507

>  <Name> (4,690)
(?)-Norepinephrine

>  <Synonyms> (4,690)
Arterenol, Levarterenol

>  <Target> (4,690)
Adrenergic Receptor

>  <Form> (4,690)
Free Base

>  <CAS> (4,690)
51-41-2

>  <URL> (4,690)
http://www.selleckchem.com/products/norepinephrine.html

$$$$

csChFnd80/03291913072D

 23 22  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  2  0  0  0  0
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 10 13  1  0  0  0  0
  6 10  1  0  0  0  0
 14 15  1  0  0  0  0
  3 14  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 18 21  1  0  0  0  0
 17 18  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (4,691)
4691

>  <Formula> (4,691)
C15H25ClN2O4S

>  <MolWeight> (4,691)
364.888

>  <Cat> (4,691)
S9509

>  <Name> (4,691)
Tiapride Hydrochloride 

>  <Synonyms> (4,691)
N/A

>  <Target> (4,691)
Dopamine Receptor

>  <Form> (4,691)
hydrochloride

>  <CAS> (4,691)
51012-33-0

>  <URL> (4,691)
http://www.selleckchem.com/products/tiapride-hydrochloride.html

$$$$

csChFnd80/03291913072D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,692)
4692

>  <Formula> (4,692)
C19H22ClN

>  <MolWeight> (4,692)
299.83768

>  <Cat> (4,692)
S9510

>  <Name> (4,692)
Protriptyline hydrochloride

>  <Synonyms> (4,692)
N/A

>  <Target> (4,692)
5-HT Receptor

>  <Form> (4,692)
hydrochloride

>  <CAS> (4,692)
1225-55-4

>  <URL> (4,692)
http://www.selleckchem.com/products/protriptyline-hydrochloride.html

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,693)
4693

>  <Formula> (4,693)
C44H64O24

>  <MolWeight> (4,693)
976.96456

>  <Cat> (4,693)
S9511

>  <Name> (4,693)
Crocin I

>  <Synonyms> (4,693)
N/A

>  <Target> (4,693)
Others

>  <Form> (4,693)
Free Base

>  <CAS> (4,693)
94238-00-3

>  <URL> (4,693)
http://www.selleckchem.com/products/crocin-i.html

$$$$

csChFnd80/03291913072D

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M  END
>  <Mol_ID> (4,694)
4694

>  <Formula> (4,694)
C30H48O5

>  <MolWeight> (4,694)
488.69912

>  <Cat> (4,694)
S9514

>  <Name> (4,694)
Rotundic acid

>  <Synonyms> (4,694)
Rutundic acid

>  <Target> (4,694)
Others

>  <Form> (4,694)
Free Base

>  <CAS> (4,694)
20137-37-5

>  <URL> (4,694)
http://www.selleckchem.com/products/rotundic-acid.html

$$$$

csChFnd80/03291913072D

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24211-30-1

>  <URL> (4,696)
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Fukinanolid

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Free Base

>  <CAS> (4,697)
19906-72-0

>  <URL> (4,697)
http://www.selleckchem.com/products/bakkenolide-a.html

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>  <Formula> (4,698)
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>  <MolWeight> (4,698)
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leurocristine

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>  <CAS> (4,698)
57-22-7

>  <URL> (4,698)
http://www.selleckchem.com/products/vincristine.html

$$$$

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    1.2225    2.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 14  1  0  0  0  0
 11 12  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (4,699)
4699

>  <Formula> (4,699)
C12H8O4

>  <MolWeight> (4,699)
216.18952

>  <Cat> (4,699)
S9557

>  <Name> (4,699)
Isobergapten

>  <Synonyms> (4,699)
N/A

>  <Target> (4,699)
Others

>  <Form> (4,699)
Free Base

>  <CAS> (4,699)
482-48-4

>  <URL> (4,699)
http://www.selleckchem.com/products/.html

$$$$

csChFnd80/03291913072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.5093    5.2217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4089    4.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799    5.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  1  0  0  0
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  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5  7  1  0  0  0  0
  8 10  1  6  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  1  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
  7 22  1  1  0  0  0
M  END
>  <Mol_ID> (4,700)
4700

>  <Formula> (4,700)
C17H24BrNO4

>  <MolWeight> (4,700)
386.28076

>  <Cat> (4,700)
S9560

>  <Name> (4,700)
Anisodamine Hydrobromide

>  <Synonyms> (4,700)
6-Hydroxyhyoscyamine 

>  <Target> (4,700)
Immunology & Inflamm

>  <Form> (4,700)
Hydrobromide

>  <CAS> (4,700)
55449-49-5

>  <URL> (4,700)
http://www.selleckchem.com/products/anisodamine-hydrobromide.html

$$$$

csChFnd80/03291913072D

 37 41  0  0  0  0  0  0  0  0999 V2000
    1.2128    3.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    1.9127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6375    1.9123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.8241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    3.3122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 18 19  2  0  0  0  0
 30 31  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  6  0  0  0
 28 25  1  0  0  0  0
 28 29  1  1  0  0  0
 30 28  1  0  0  0  0
 13 30  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
 33 34  1  6  0  0  0
 35 33  1  0  0  0  0
 35 36  1  1  0  0  0
  7 35  1  0  0  0  0
 35 37  1  0  0  0  0
  1 37  1  0  0  0  0
 11 33  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
>  <Mol_ID> (4,701)
4701

>  <Formula> (4,701)
C30H48O4

>  <MolWeight> (4,701)
472.69972

>  <Cat> (4,701)
S9562

>  <Name> (4,701)
Pomolic acid

>  <Synonyms> (4,701)
N/A

>  <Target> (4,701)
Others

>  <Form> (4,701)
Free Base

>  <CAS> (4,701)
13849-91-7

>  <URL> (4,701)
http://www.selleckchem.com/products/pomolic-acid.html

$$$$

csChFnd80/03291913072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
  8 17  2  0  0  0  0
 12 17  1  0  0  0  0
 19 20  2  0  0  0  0
 18 20  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 21 22  1  0  0  0  0
 16 21  1  0  0  0  0
 23 24  1  0  0  0  0
 11 23  1  0  0  0  0
  7 15  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (4,702)
4702

>  <Formula> (4,702)
C18H19NO5

>  <MolWeight> (4,702)
329.34716

>  <Cat> (4,702)
S9563

>  <Name> (4,702)
Evodine

>  <Synonyms> (4,702)
N/A

>  <Target> (4,702)
Others

>  <Form> (4,702)
Free Base

>  <CAS> (4,702)
6989-38-4

>  <URL> (4,702)
http://www.selleckchem.com/products/evodine.html

$$$$

csChFnd80/03291913072D

 29 29  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.1378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.1378    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   12.1244    2.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  7 12  1  0  0  0  0
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  8 14  2  0  0  0  0
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 10 15  2  0  0  0  0
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 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (4,703)
4703

>  <Formula> (4,703)
C24H37ClN2O2

>  <MolWeight> (4,703)
421.01578

>  <Cat> (4,703)
S9566

>  <Name> (4,703)
Bepridil hydrochloride

>  <Synonyms> (4,703)
N/A

>  <Target> (4,703)
Calcium Channel

>  <Form> (4,703)
hydrochloride

>  <CAS> (4,703)
74764-40-2

>  <URL> (4,703)
http://www.selleckchem.com/products/bepridil-hydrochloride.html

$$$$

csChFnd80/03291913072D

 50 53  0  0  0  0  0  0  0  0999 V2000
   14.7338    4.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5750    5.5671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0972    3.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8147    3.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8003    6.1034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3626    6.2671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7974    5.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5629    2.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2700    1.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1113    7.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3626    7.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6441    1.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1436    8.3678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5685    8.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1436    9.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    7.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3466   10.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7198    8.3574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5503    9.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3466   11.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4974    7.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7198    9.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7728   10.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490   12.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2953    8.3457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7728   11.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    7.6398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2953    9.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    8.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    6.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725   10.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    9.7217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    5.5339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    5.5219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477   10.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    9.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    2.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231   10.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    8.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230    7.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6343    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8344    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  1  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 32  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 45  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  2  0  0  0  0
 46 50  2  0  0  0  0
M  END
>  <Mol_ID> (4,704)
4704

>  <Formula> (4,704)
C36H49N5O8S

>  <MolWeight> (4,704)
711.86796

>  <Cat> (4,704)
S9567

>  <Name> (4,704)
Indinavir Sulfate

>  <Synonyms> (4,704)
Crixivan, L-735524, MK-639

>  <Target> (4,704)
HIV Protease

>  <Form> (4,704)
Sulfate

>  <CAS> (4,704)
157810-81-6

>  <URL> (4,704)
http://www.selleckchem.com/products/indinavir-sulfate.html

$$$$

csChFnd80/03291913072D

 20 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    3.1103    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    3.1103    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
 10  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  1  0  0  0
 11 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 14 16  1  0  0  0  0
  4 20  1  1  0  0  0
M  END
>  <Mol_ID> (4,705)
4705

>  <Formula> (4,705)
C9H17Cl2N5O3

>  <MolWeight> (4,705)
314.16898

>  <Cat> (4,705)
S9568

>  <Name> (4,705)
Sapropterin Dihydrochloride

>  <Synonyms> (4,705)
Tetrahydrobiopterin Dihydrochloride, R-THBP Dihydrochloride

>  <Target> (4,705)
Hydroxylase

>  <Form> (4,705)
Dihydrochloride

>  <CAS> (4,705)
69056-38-8

>  <URL> (4,705)
http://www.selleckchem.com/products/sapropterin-dihydrochloride.html

$$$$

csChFnd80/03291913072D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.3028    2.6768    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    3.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    3.9895    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3028    5.4407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668    3.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    2.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208    1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389    6.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (4,706)
4706

>  <Formula> (4,706)
C8H13NO

>  <MolWeight> (4,706)
139.19492

>  <Cat> (4,706)
S5687

>  <Name> (4,706)
Tropinone

>  <Synonyms> (4,706)
8-Azabicyclo[3.2.1]octan-3-one, 8-methyl

>  <Target> (4,706)
Others

>  <Form> (4,706)
free base

>  <CAS> (4,706)
532-24-1

>  <URL> (4,706)
http://selleckchem.com/products/sodium-nitrite.html

$$$$

csChFnd80/03291913072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.0163    2.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108    0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    3.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287    3.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133    0.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248    2.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <Mol_ID> (4,707)
4707

>  <Formula> (4,707)
C7H6O2

>  <MolWeight> (4,707)
122.12134

>  <Cat> (4,707)
S5688

>  <Name> (4,707)
Tropolone

>  <Synonyms> (4,707)
2,4,6-Cycloheptatrien-1-one, 2-hydroxy

>  <Target> (4,707)
Others

>  <Form> (4,707)
free base

>  <CAS> (4,707)
533-75-5

>  <URL> (4,707)
http://selleckchem.com/products/.html

$$$$

csChFnd80/03291913072D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (4,708)
4708

>  <Formula> (4,708)
C10H8O5

>  <MolWeight> (4,708)
208.16752

>  <Cat> (4,708)
S9503

>  <Name> (4,708)
Fraxetin

>  <Synonyms> (4,708)
7,8-dihydroxy-6-methoxy coumarin

>  <Target> (4,708)
Others

>  <Form> (4,708)
free base

>  <CAS> (4,708)
574-84-5

>  <URL> (4,708)
http://selleckchem.com/products/.html

$$$$
