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>  <Mol_ID> (1)
1

>  <Formula> (1)
C42H45ClN6O5S2

>  <MolWeight> (1)
813.4269

>  <Cat> (1)
S1002

>  <Name> (1)
ABT-737

>  <Synonyms> (1)
N/A

>  <Target> (1)
Bcl-2 

>  <Form> (1)
Free Base

>  <CAS> (1)
852808-04-9

>  <URL> (1)
http://www.selleckchem.com/products/ABT-737.html

$$$$
untitled.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (2)
2

>  <Formula> (2)
C21H18FN5O

>  <MolWeight> (2)
375.3989232

>  <Cat> (2)
S1003

>  <Name> (2)
Linifanib (ABT-869)

>  <Synonyms> (2)
AL-39324

>  <Target> (2)
PDGFR, VEGFR

>  <Form> (2)
Free Base

>  <CAS> (2)
796967-16-3

>  <URL> (2)
http://www.selleckchem.com/products/ABT-869.html

$$$$
untitled.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (3)
4

>  <Formula> (3)
C22H18N4OS

>  <MolWeight> (3)
386.46952

>  <Cat> (3)
S1005

>  <Name> (3)
Axitinib

>  <Synonyms> (3)
AG 013736

>  <Target> (3)
VEGFR, PDGFR, c-Kit

>  <Form> (3)
Free Base

>  <CAS> (3)
319460-85-0

>  <URL> (3)
http://www.selleckchem.com/products/Axitinib.html

$$$$
untitled.cdx
csChFnd80/07312111292D

 38 43  0  0  0  0  0  0  0  0999 V2000
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Saracatinib (AZD0530)

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Src, Bcr-Abl

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Free Base

>  <CAS> (4)
379231-04-6

>  <URL> (4)
http://www.selleckchem.com/products/AZD0530.html

$$$$
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>  <Cat> (5)
S1008

>  <Name> (5)
AZD6244 (Selumetinib)

>  <Synonyms> (5)
ARRY-142886 

>  <Target> (5)
MEK

>  <Form> (5)
Free Base

>  <CAS> (5)
606143-52-6

>  <URL> (5)
http://www.selleckchem.com/products/AZD6244.html

$$$$
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>  <Mol_ID> (6)
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>  <Formula> (6)
C19H25BN4O4

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>  <Cat> (6)
S1013

>  <Name> (6)
Bortezomib (Velcade)

>  <Synonyms> (6)
MG-341, PS-341

>  <Target> (6)
Proteasome

>  <Form> (6)
Free Base

>  <CAS> (6)
179324-69-7

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

$$$$
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>  <Mol_ID> (7)
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>  <Formula> (7)
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>  <Name> (7)
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>  <Synonyms> (7)
N/A 

>  <Target> (7)
Src

>  <Form> (7)
Free Base

>  <CAS> (7)
380843-75-4

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

$$$$
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>  <Mol_ID> (8)
11

>  <Formula> (8)
C17H14ClF2IN2O2

>  <MolWeight> (8)
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>  <Cat> (8)
S1020

>  <Name> (8)
CI-1040 (PD184352)

>  <Synonyms> (8)
N/A 

>  <Target> (8)
MEK 

>  <Form> (8)
Free Base

>  <CAS> (8)
212631-79-3

>  <URL> (8)
http://www.selleckchem.com/products/CI-1040-(PD184352).html

$$$$
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>  <Mol_ID> (9)
13

>  <Formula> (9)
C53H84NO14P

>  <MolWeight> (9)
990.206121

>  <Cat> (9)
S1022

>  <Name> (9)
Deforolimus (MK-8669) 

>  <Synonyms> (9)
AP23573, MK-8669

>  <Target> (9)
mTOR

>  <Form> (9)
Free Base

>  <CAS> (9)
572924-54-0

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

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (10)
18

>  <Formula> (10)
C13H13N3O3

>  <MolWeight> (10)
259.26062

>  <Cat> (10)
S1029

>  <Name> (10)
Lenalidomide (CC-5013)

>  <Synonyms> (10)
CC-5013

>  <Target> (10)
TNF-alpha

>  <Form> (10)
Free Base

>  <CAS> (10)
191732-72-6

>  <URL> (10)
http://www.selleckchem.com/products/Lenalidomide.html

$$$$
untitled.cdx
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>  <Mol_ID> (11)
19

>  <Formula> (11)
C21H23N3O2

>  <MolWeight> (11)
349.42622

>  <Cat> (11)
S1030

>  <Name> (11)
Panobinostat (LBH589)

>  <Synonyms> (11)
N/A 

>  <Target> (11)
HDAC 

>  <Form> (11)
Free Base

>  <CAS> (11)
404950-80-7

>  <URL> (11)
http://www.selleckchem.com/products/LBH-589.html

$$$$
untitled.cdx
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N/A

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MEK 

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Free Base

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391210-10-9

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http://www.selleckchem.com/products/PD-0325901.html

$$$$
AR-42.cdx
csChFnd80/07312111292D

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25

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C18H20N2O3

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AR-42 (HDAC-42)

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OSU-HDAC42

>  <Target> (13)
HDAC 

>  <Form> (13)
Free Base

>  <CAS> (13)
935881-37-1

>  <URL> (13)
http://www.selleckchem.com/products/AR-42-HDAC-42.html

$$$$
1.cdx
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>  <Mol_ID> (14)
26

>  <Formula> (14)
C19H16N4O3

>  <MolWeight> (14)
348.35534

>  <Cat> (14)
S1038

>  <Name> (14)
PI-103

>  <Synonyms> (14)
N/A

>  <Target> (14)
DNA-PK, PI3K, mTOR

>  <Form> (14)
Free Base

>  <CAS> (14)
371935-74-9

>  <URL> (14)
http://www.selleckchem.com/products/PI-103.html

$$$$
vorinostat.cdx
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>  <Mol_ID> (15)
31

>  <Formula> (15)
C14H20N2O3

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>  <Cat> (15)
S1047

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Vorinostat (SAHA, MK0683)

>  <Synonyms> (15)
SAHA, MK0683, suberoylanilide hydroxamic acid

>  <Target> (15)
HDAC

>  <Form> (15)
Free Base

>  <CAS> (15)
149647-78-9

>  <URL> (15)
http://www.selleckchem.com/products/Vorinostat-(SAHA).html

$$$$
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>  <Mol_ID> (16)
32

>  <Formula> (16)
C23H28N8OS

>  <MolWeight> (16)
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S1048

>  <Name> (16)
VX-680 (MK-0457, Tozasertib)

>  <Synonyms> (16)
N/A 

>  <Target> (16)
Aurora Kinase

>  <Form> (16)
Free Base

>  <CAS> (16)
639089-54-6

>  <URL> (16)
http://www.selleckchem.com/products/VX-680(MK-0457).html

$$$$
Y-27632 2HCL.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (17)
33

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C14H23Cl2N3O

>  <MolWeight> (17)
320.25792

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S1049

>  <Name> (17)
Y-27632 2HCl

>  <Synonyms> (17)
N/A

>  <Target> (17)
ROCK

>  <Form> (17)
Dihydrochloride

>  <CAS> (17)
129830-38-2

>  <URL> (17)
http://www.selleckchem.com/products/Y-27632.html

$$$$
untitled.cdx
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>  <Mol_ID> (18)
34

>  <Formula> (18)
C19H20N4O2S2

>  <MolWeight> (18)
400.5177

>  <Cat> (18)
S1052

>  <Name> (18)
Elesclomol (STA-4783)

>  <Synonyms> (18)
STA-4783

>  <Target> (18)
HSP

>  <Form> (18)
Free Base

>  <CAS> (18)
488832-69-5

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

$$$$
untitled.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (19)
35

>  <Formula> (19)
C21H20N4O3

>  <MolWeight> (19)
376.4085

>  <Cat> (19)
S1053

>  <Name> (19)
Entinostat (MS-275, SNDX-275)

>  <Synonyms> (19)
SNDX-275

>  <Target> (19)
HDAC 

>  <Form> (19)
Free Base

>  <CAS> (19)
209783-80-2

>  <URL> (19)
http://www.selleckchem.com/products/MS-275.html

$$$$
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>  <Mol_ID> (20)
37

>  <Formula> (20)
C21H23N3O4S

>  <MolWeight> (20)
413.49002

>  <Cat> (20)
S1057

>  <Name> (20)
Obatoclax mesylate (GX15-070)

>  <Synonyms> (20)
N/A 

>  <Target> (20)
Bcl-2 

>  <Form> (20)
Mesylate

>  <CAS> (20)
803712-79-0

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

$$$$
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M  END
>  <Mol_ID> (21)
38

>  <Formula> (21)
C24H23FN4O3

>  <MolWeight> (21)
434.4628232

>  <Cat> (21)
S1060

>  <Name> (21)
Olaparib (AZD2281, Ku-0059436)

>  <Synonyms> (21)
KU-0059436 

>  <Target> (21)
PARP 

>  <Form> (21)
Free Base

>  <CAS> (21)
763113-22-0

>  <URL> (21)
http://www.selleckchem.com/products/AZD2281(Olaparib).html

$$$$
untitled.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (22)
40

>  <Formula> (22)
C28H30N6OS

>  <MolWeight> (22)
498.6424

>  <Cat> (22)
S1064

>  <Name> (22)
Masitinib (AB1010)

>  <Synonyms> (22)
N/A 

>  <Target> (22)
c-Kit, PDGFR, FGFR, FAK

>  <Form> (22)
Free Base

>  <CAS> (22)
790299-79-5

>  <URL> (22)
http://www.selleckchem.com/products/Masitinib-(AB1010).html

$$$$
untitled.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (23)
41

>  <Formula> (23)
C23H27N7O3S2

>  <MolWeight> (23)
513.63558

>  <Cat> (23)
S1065

>  <Name> (23)
Pictilisib (GDC-0941)

>  <Synonyms> (23)
RG7321

>  <Target> (23)
PI3K 

>  <Form> (23)
Free Base

>  <CAS> (23)
957054-30-7

>  <URL> (23)
http://www.selleckchem.com/products/GDC-0941.html

$$$$
untitled.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (24)
42

>  <Formula> (24)
C22H16N4O3

>  <MolWeight> (24)
384.38744

>  <Cat> (24)
S1067

>  <Name> (24)
SB 431542

>  <Synonyms> (24)
N/A

>  <Target> (24)
TGF-beta/Smad

>  <Form> (24)
Free Base

>  <CAS> (24)
301836-41-9

>  <URL> (24)
http://www.selleckchem.com/products/SB-431542.html

$$$$
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43

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C26H31N3O5

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S1069

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Luminespib (AUY-922, NVP-AUY922)

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VER-52296

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HSP

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Free Base

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747412-49-3

>  <URL> (25)
http://www.selleckchem.com/products/NVP-AUY922.html

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>  <Mol_ID> (26)
44

>  <Formula> (26)
C19H21F2N7O2

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417.4125464

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S1072

>  <Name> (26)
ZSTK474

>  <Synonyms> (26)
N/A

>  <Target> (26)
PI3K 

>  <Form> (26)
Free Base

>  <CAS> (26)
475110-96-4

>  <URL> (26)
http://www.selleckchem.com/products/ZSTK474.html

$$$$

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>  <Mol_ID> (27)
48

>  <Formula> (27)
C25H23Cl2N5O

>  <MolWeight> (27)
480.38902

>  <Cat> (27)
S1078

>  <Name> (27)
MK-2206 dihydrochloride

>  <Synonyms> (27)
N/A

>  <Target> (27)
Akt

>  <Form> (27)
Dihydrochloride

>  <CAS> (27)
1032350-13-2

>  <URL> (27)
http://www.selleckchem.com/products/MK-2206.html

$$$$
untitled.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (28)
50

>  <Formula> (28)
C19H14Cl2N2O3S

>  <MolWeight> (28)
421.29706

>  <Cat> (28)
S1082

>  <Name> (28)
Vismodegib (GDC-0449)

>  <Synonyms> (28)
N/A 

>  <Target> (28)
Hedgehog, P-gp

>  <Form> (28)
Free Base

>  <CAS> (28)
879085-55-9

>  <URL> (28)
http://www.selleckchem.com/products/GDC-0449.html

$$$$
untitled.cdx
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c-Met 

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956905-27-4

>  <URL> (32)
http://www.selleckchem.com/products/PF-04217903.html

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C22H25N3O3

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LAQ824 (Dacinostat)

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NVP-LAQ824

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HDAC 

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Free Base

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404951-53-7

>  <URL> (33)
http://www.selleckchem.com/products/LAQ824(NVP-LAQ824).html

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61

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C25H15ClF2N4O2

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MLN8054

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N/A

>  <Target> (34)
Aurora Kinase

>  <Form> (34)
Free Base

>  <CAS> (34)
869363-13-3

>  <URL> (34)
http://www.selleckchem.com/products/MLN8054.html

$$$$
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>  <Mol_ID> (35)
62

>  <Formula> (35)
C20H17Cl3N4

>  <MolWeight> (35)
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>  <Cat> (35)
S1101

>  <Name> (35)
Vatalanib (PTK787) 2HCl

>  <Synonyms> (35)
ZK 222584 (cpg-79787) 2HCl

>  <Target> (35)
VEGFR, c-Kit, Flt

>  <Form> (35)
Dihydrochloride

>  <CAS> (35)
212141-51-0

>  <URL> (35)
http://www.selleckchem.com/products/Vatalanib,Dihydrochloride-Salt.html

$$$$
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Raf

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742112-33-0

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827318-97-8

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>  <Mol_ID> (40)
70

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>  <Synonyms> (40)
N/A

>  <Target> (40)
PLK

>  <Form> (40)
Free Base

>  <CAS> (40)
755038-02-9

>  <URL> (40)
http://www.selleckchem.com/products/BI-2536.html

$$$$
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72

>  <Formula> (41)
C34H34F2N4O6

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S1111

>  <Name> (41)
Foretinib (GSK1363089, XL880)

>  <Synonyms> (41)
N/A 

>  <Target> (41)
c-Met, VEGFR

>  <Form> (41)
Free Base

>  <CAS> (41)
849217-64-7

>  <URL> (41)
http://www.selleckchem.com/products/XL880(GSK1363089,EXEL-2880).html

$$$$
Everolimus.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (42)
74

>  <Formula> (42)
C53H83NO14

>  <MolWeight> (42)
958.22442

>  <Cat> (42)
S1120

>  <Name> (42)
Everolimus (RAD001)

>  <Synonyms> (42)
Certican, Zortress, Afinitor

>  <Target> (42)
mTOR

>  <Form> (42)
Free Base

>  <CAS> (42)
159351-69-6

>  <URL> (42)
http://www.selleckchem.com/products/Everolimus(RAD001).html

$$$$
TW 37.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (43)
75

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C33H35NO6S

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TW-37

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N/A

>  <Target> (43)
Bcl-2 

>  <Form> (43)
Free Base

>  <CAS> (43)
877877-35-5

>  <URL> (43)
http://www.selleckchem.com/products/TW-37.html

$$$$
726169-73-9.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (44)
76

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C23H20N6O

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Mocetinostat (MGCD0103)

>  <Synonyms> (44)
N/A 

>  <Target> (44)
HDAC 

>  <Form> (44)
Free Base

>  <CAS> (44)
726169-73-9

>  <URL> (44)
http://www.selleckchem.com/products/MGCD0103(Mocetinostat).html

$$$$
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>  <Mol_ID> (45)
77

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C25H24ClN7OS

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506.02236

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>  <Name> (45)
SRT1720 HCl

>  <Synonyms> (45)
N/A

>  <Target> (45)
Sirtuin

>  <Form> (45)
Hydrochloride

>  <CAS> (45)
1001645-58-4

>  <URL> (45)
http://www.selleckchem.com/products/SRT1720.html

$$$$
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>  <Mol_ID> (46)
78

>  <Formula> (46)
C7H8N2O

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136.15122

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S1132

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INO-1001 (3-Aminobenzamide)

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N/A

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PARP 

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Free Base

>  <CAS> (46)
3544-24-9

>  <URL> (46)
http://www.selleckchem.com/products/INO-1001.html

$$$$
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>  <Mol_ID> (47)
79

>  <Formula> (47)
C27H20ClFN4O4

>  <MolWeight> (47)
518.9235032

>  <Cat> (47)
S1133

>  <Name> (47)
MLN8237 (Alisertib)

>  <Synonyms> (47)
Alisertib

>  <Target> (47)
Aurora Kinase

>  <Form> (47)
Free Base

>  <CAS> (47)
1028486-01-2

>  <URL> (47)
http://www.selleckchem.com/products/MLN8237.html

$$$$
AT9283.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (48)
81

>  <Formula> (48)
C19H23N7O2

>  <MolWeight> (48)
381.43162

>  <Cat> (48)
S1134

>  <Name> (48)
AT9283

>  <Synonyms> (48)
N/A

>  <Target> (48)
Bcr-Abl, JAK, Aurora Kinase

>  <Form> (48)
Free Base

>  <CAS> (48)
896466-04-9

>  <URL> (48)
http://www.selleckchem.com/products/AT9283.html

$$$$
untitled.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (49)
84

>  <Formula> (49)
C31H43N3O8

>  <MolWeight> (49)
585.68842

>  <Cat> (49)
S1141

>  <Name> (49)
17-AAG (Tanespimycin)

>  <Synonyms> (49)
N/A 

>  <Target> (49)
HSP

>  <Form> (49)
Free Base

>  <CAS> (49)
75747-14-7

>  <URL> (49)
http://www.selleckchem.com/products/17-AAG(Geldanamycin).html

$$$$
17-DMAG.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (50)
86

>  <Formula> (50)
C32H49ClN4O8

>  <MolWeight> (50)
653.20646

>  <Cat> (50)
S1142

>  <Name> (50)
17-DMAG HCl (Alvespimycin)

>  <Synonyms> (50)
NSC 707545 

>  <Target> (50)
HSP

>  <Form> (50)
Hydrochloride

>  <CAS> (50)
467214-21-7

>  <URL> (50)
http://www.selleckchem.com/products/17-DMAG,Hydrochloride-Salt.html

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CDK 

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Free Base

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345627-80-7

>  <URL> (51)
http://www.selleckchem.com/products/SNS-032.html

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AZD1152 

>  <Target> (52)
Aurora Kinase

>  <Form> (52)
Free Base

>  <CAS> (52)
722544-51-6

>  <URL> (52)
http://www.selleckchem.com/products/AZD1152-HQPA.html

$$$$
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>  <Target> (53)
Raf 

>  <Form> (53)
Free Base

>  <CAS> (53)
918505-84-7

>  <URL> (53)
http://www.selleckchem.com/products/PLX-4720.html

$$$$
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>  <Target> (54)
DNA/RNA Synthesis

>  <Form> (54)
Free Base

>  <CAS> (54)
154361-50-9

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

$$$$
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Microtubule Associated

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Free Base

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141430-65-1

>  <URL> (55)
http://www.selleckchem.com/products/ABT-751.html

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N/A

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EGFR, HER2

>  <Form> (56)
Free Base

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537705-08-1

>  <URL> (56)
http://www.selleckchem.com/products/CP-724714.html

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WZ3146

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N/A

>  <Target> (57)
EGFR

>  <Form> (57)
Free Base

>  <CAS> (57)
1214265-56-1

>  <URL> (57)
http://www.selleckchem.com/products/WZ3146.html

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CYC116

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Aurora Kinase, VEGFR

>  <Form> (58)
Free Base

>  <CAS> (58)
693228-63-6

>  <URL> (58)
http://www.selleckchem.com/products/CYC116.html

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1214265-57-2

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

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321674-73-1

>  <URL> (65)
http://www.selleckchem.com/products/BIBR1532.html

$$$$
Anastrozole.cdx
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115

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120511-73-1

>  <URL> (66)
http://www.selleckchem.com/products/Anastrozole.html

$$$$
Fulvestrant.cdx
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Estrogen/progestogen Receptor

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>  <CAS> (67)
129453-61-8

>  <URL> (67)
http://www.selleckchem.com/products/Fulvestrant.html

$$$$
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>  <Mol_ID> (68)
119

>  <Formula> (68)
C21H22N4O6S

>  <MolWeight> (68)
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>  <Cat> (68)
S1192

>  <Name> (68)
Raltitrexed (Tomudex)

>  <Synonyms> (68)
N/A 

>  <Target> (68)
DNA/RNA Synthesis

>  <Form> (68)
Free Base

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

>  <URL> (68)
http://www.selleckchem.com/products/Raltitrexed.html

$$$$
S119401 CUDC-101.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (69)
120

>  <Formula> (69)
C24H26N4O4

>  <MolWeight> (69)
434.48764

>  <Cat> (69)
S1194

>  <Name> (69)
CUDC-101

>  <Synonyms> (69)
N/A

>  <Target> (69)
HDAC, EGFR, HER2

>  <Form> (69)
Free Base

>  <CAS> (69)
1012054-59-9

>  <URL> (69)
http://www.selleckchem.com/products/CUDC-101.html

$$$$
Exemestane.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (70)
121

>  <Formula> (70)
C20H24O2

>  <MolWeight> (70)
296.40336

>  <Cat> (70)
S1196

>  <Name> (70)
Exemestane

>  <Synonyms> (70)
Aromasin

>  <Target> (70)
Aromatase

>  <Form> (70)
Free Base

>  <CAS> (70)
107868-30-4

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

$$$$
Cladribine.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (71)
122

>  <Formula> (71)
C10H12ClN5O3

>  <MolWeight> (71)
285.68698

>  <Cat> (71)
S1199

>  <Name> (71)
Cladribine

>  <Synonyms> (71)
Leustatin

>  <Target> (71)
DNA/RNA Synthesis

>  <Form> (71)
Free Base

>  <CAS> (71)
4291-63-8

>  <URL> (71)
http://www.selleckchem.com/products/Cladribine.html

$$$$
AV-951.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (72)
125

>  <Formula> (72)
C22H19ClN4O5

>  <MolWeight> (72)
454.86306

>  <Cat> (72)
S1207

>  <Name> (72)
Tivozanib (AV-951)

>  <Synonyms> (72)
N/A 

>  <Target> (72)
VEGFR, c-Kit, PDGFR

>  <Form> (72)
Free Base

>  <CAS> (72)
475108-18-0

>  <URL> (72)
http://www.selleckchem.com/products/AV-951.html

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (73)
126

>  <Formula> (73)
C27H30ClNO11

>  <MolWeight> (73)
579.9802

>  <Cat> (73)
S1208

>  <Name> (73)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (73)
N/A 

>  <Target> (73)
Topoisomerase

>  <Form> (73)
Hydrochloride

>  <CAS> (73)
25316-40-9

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

$$$$
Arranon (Nelarabine).cdx
csChFnd80/07312111292D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4598    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (74)
130

>  <Formula> (74)
C11H15N5O5

>  <MolWeight> (74)
297.2673

>  <Cat> (74)
S1213

>  <Name> (74)
Nelarabine (Arranon)

>  <Synonyms> (74)
Arranon

>  <Target> (74)
DNA/RNA Synthesis 

>  <Form> (74)
Free Base

>  <CAS> (74)
121032-29-9

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

$$$$
Clofarabine.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (75)
131

>  <Formula> (75)
C10H11ClFN5O3

>  <MolWeight> (75)
303.6774432

>  <Cat> (75)
S1218

>  <Name> (75)
Clofarabine

>  <Synonyms> (75)
Clolar, Evoltra

>  <Target> (75)
DNA/RNA Synthesis

>  <Form> (75)
Free Base

>  <CAS> (75)
123318-82-1

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

$$$$
OSI-930.cdx
csChFnd80/07312111292D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (76)
132

>  <Formula> (76)
C22H16F3N3O2S

>  <MolWeight> (76)
443.4415496

>  <Cat> (76)
S1220

>  <Name> (76)
OSI-930

>  <Synonyms> (76)
N/A

>  <Target> (76)
c-Kit, VEGFR

>  <Form> (76)
Free Base

>  <CAS> (76)
728033-96-3

>  <URL> (76)
http://www.selleckchem.com/products/OSI-930.html

$$$$
Ellence (Epirubicin Hydrochloride).cdx
csChFnd80/07312111292D

 41 44  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (77)
134

>  <Formula> (77)
C27H30ClNO11

>  <MolWeight> (77)
579.9802

>  <Cat> (77)
S1223

>  <Name> (77)
Epirubicin Hydrochloride

>  <Synonyms> (77)
Ellence, Pharmorubicin, Epirubicin Ebewe

>  <Target> (77)
Topoisomerase 

>  <Form> (77)
Hydrochloride

>  <CAS> (77)
56390-09-1

>  <URL> (77)
http://www.selleckchem.com/products/Ellence.html

$$$$
Etoposide.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (78)
135

>  <Formula> (78)
C29H32O13

>  <MolWeight> (78)
588.55658

>  <Cat> (78)
S1225

>  <Name> (78)
Etoposide (VP-16)
Etoposide

>  <Synonyms> (78)
Vepesid 

>  <Target> (78)
Topoisomerase

>  <Form> (78)
Free Base

>  <CAS> (78)
33419-42-0

>  <URL> (78)
http://www.selleckchem.com/products/Etopophos.html

$$$$
KU-0063794.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (79)
136

>  <Formula> (79)
C25H31N5O4

>  <MolWeight> (79)
465.54474

>  <Cat> (79)
S1226

>  <Name> (79)
Ku-0063794

>  <Synonyms> (79)
N/A

>  <Target> (79)
mTOR 

>  <Form> (79)
Free Base

>  <CAS> (79)
938440-64-3

>  <URL> (79)
http://www.selleckchem.com/products/KU-0063794.html

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (80)
138

>  <Formula> (80)
C10H13FN5O7P

>  <MolWeight> (80)
365.2116842

>  <Cat> (80)
S1229

>  <Name> (80)
Fludarabine Phosphate (Fludara)

>  <Synonyms> (80)
N/A 

>  <Target> (80)
DNA/RNA Synthesis

>  <Form> (80)
Phosphate

>  <CAS> (80)
75607-67-9

>  <URL> (80)
http://www.selleckchem.com/products/Fludara.html

$$$$
2-Methoxyestradiol.cdx
csChFnd80/07312111292D

 25 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (81)
140

>  <Formula> (81)
C19H26O3

>  <MolWeight> (81)
302.40794

>  <Cat> (81)
S1233

>  <Name> (81)
2-Methoxyestradiol

>  <Synonyms> (81)
2-ME2

>  <Target> (81)
HIF

>  <Form> (81)
Free Base

>  <CAS> (81)
362-07-2

>  <URL> (81)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
Letrozole.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (82)
141

>  <Formula> (82)
C17H11N5

>  <MolWeight> (82)
285.30274

>  <Cat> (82)
S1235

>  <Name> (82)
Letrozole

>  <Synonyms> (82)
Femara, Piroxicam 

>  <Target> (82)
Aromatase 

>  <Form> (82)
Free Base

>  <CAS> (82)
112809-51-5

>  <URL> (82)
http://www.selleckchem.com/products/Letrozole.html

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (83)
142

>  <Formula> (83)
C6H6N6O2

>  <MolWeight> (83)
194.15084

>  <Cat> (83)
S1237

>  <Name> (83)
Temozolomide

>  <Synonyms> (83)
Methazolastone, Temodar, Temodal

>  <Target> (83)
DNA/RNA Synthesis

>  <Form> (83)
Free Base

>  <CAS> (83)
85622-93-1

>  <URL> (83)
http://www.selleckchem.com/products/Methazolastone.html

$$$$
JNJ-7706621.cdx
csChFnd80/07312111292D

 27 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (84)
146

>  <Formula> (84)
C15H12F2N6O3S

>  <MolWeight> (84)
394.3559864

>  <Cat> (84)
S1249

>  <Name> (84)
JNJ-7706621

>  <Synonyms> (84)
N/A 

>  <Target> (84)
CDK, Aurora Kinase

>  <Form> (84)
Free Base

>  <CAS> (84)
443797-96-4

>  <URL> (84)
http://www.selleckchem.com/products/JNJ-7706621.html

$$$$
MDV3100.cdx
csChFnd80/07312111292D

 32 34  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  7  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 13 20  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  3  0  0  0  0
M  END
>  <Mol_ID> (85)
147

>  <Formula> (85)
C21H16F4N4O2S

>  <MolWeight> (85)
464.4359528

>  <Cat> (85)
S1250

>  <Name> (85)
MDV3100 (Enzalutamide)

>  <Synonyms> (85)
N/A 

>  <Target> (85)
Androgen Receptor, P450

>  <Form> (85)
Free Base

>  <CAS> (85)
915087-33-1

>  <URL> (85)
http://www.selleckchem.com/products/MDV3100.html

$$$$
Dienogest.cdx
csChFnd80/07312111292D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6061    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8749    5.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2674    5.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2745    6.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2816    7.9361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
  3 18  1  0  0  0  0
  5 18  1  0  0  0  0
  1 19  2  0  0  0  0
 12 20  1  1  0  0  0
 22 23  3  0  0  0  0
 21 22  1  0  0  0  0
 12 21  1  6  0  0  0
  8 24  1  1  0  0  0
  9 25  1  6  0  0  0
M  END
>  <Mol_ID> (86)
148

>  <Formula> (86)
C20H25NO2

>  <MolWeight> (86)
311.418

>  <Cat> (86)
S1251

>  <Name> (86)
Dienogest

>  <Synonyms> (86)
Natazia

>  <Target> (86)
Estrogen/progestogen Receptor

>  <Form> (86)
Free Base

>  <CAS> (86)
65928-58-7

>  <URL> (86)
http://www.selleckchem.com/products/Dienogest.html

$$$$
Posaconazole.cdx
csChFnd80/07312111292D

 51 57  0  0  0  0  0  0  0  0999 V2000
    7.0814    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8814    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2766    2.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3766    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0766    2.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3766    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4717    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1717    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5717    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2717    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5717    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1717    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6668    2.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3644    3.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7596    3.6144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5825    2.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9139    2.9144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9139    4.3144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5825    4.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0426    5.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1264    3.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3216    4.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4542    5.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3079    6.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0289    7.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8963    6.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4366    7.6003    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.6218    7.0943    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.4887    2.2621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6077    1.1741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7225    0.3623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7957    1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6863    2.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634    3.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319    3.1062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319    1.7062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634    1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    4.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    3.9263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1287    3.3588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490    5.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    6.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829    1.9713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 24 26  1  6  0  0  0
 24 27  1  1  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 26  1  0  0  0  0
 30 33  1  0  0  0  0
 32 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 35  1  0  0  0  0
  1 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 40  1  0  0  0  0
 41 45  2  0  0  0  0
 42 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  6  0  0  0
 49 50  1  0  0  0  0
 47 51  1  1  0  0  0
M  END
>  <Mol_ID> (87)
150

>  <Formula> (87)
C37H42F2N8O4

>  <MolWeight> (87)
700.7773864

>  <Cat> (87)
S1257

>  <Name> (87)
Posaconazole

>  <Synonyms> (87)
SCH56592

>  <Target> (87)
P450 (e.g. CYP17)

>  <Form> (87)
Free Base

>  <CAS> (87)
171228-49-2

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

$$$$
Cinacalcet Hydrochloride.cdx
csChFnd80/07312111292D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6798    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.5922    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    1.1673    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.0773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.3798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0949    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    5.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    7.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    5.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.6798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6228    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
 15 27  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (88)
154

>  <Formula> (88)
C22H23ClF3N

>  <MolWeight> (88)
393.8729296

>  <Cat> (88)
S1260

>  <Name> (88)
AMG-073 HCl (Cinacalcet hydrochloride)

>  <Synonyms> (88)
Mimpara, Sensipar

>  <Target> (88)
CaSR

>  <Form> (88)
Hydrochloride

>  <CAS> (88)
364782-34-3

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

$$$$
PD173074.cdx
csChFnd80/07312111292D

 38 40  0  0  0  0  0  0  0  0999 V2000
    3.6331    7.6854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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FGFR, VEGFR

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Free Base

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219580-11-7

>  <URL> (89)
http://www.selleckchem.com/products/PD-173074.html

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S1266

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WYE-354

>  <Synonyms> (90)
N/A

>  <Target> (90)
mTOR 

>  <Form> (90)
Free Base

>  <CAS> (90)
1062169-56-5

>  <URL> (90)
http://www.selleckchem.com/products/WYE-354.html

$$$$
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>  <Mol_ID> (91)
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>  <Formula> (91)
C23H18ClF2N3O3S

>  <MolWeight> (91)
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S1267

>  <Name> (91)
Vemurafenib (PLX4032, RG7204)

>  <Synonyms> (91)
RO5185426

>  <Target> (91)
Raf 

>  <Form> (91)
Free Base

>  <CAS> (91)
918504-65-1

>  <URL> (91)
http://www.selleckchem.com/products/PLX-4032.html

$$$$
Adapalene.cdx
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>  <Mol_ID> (92)
160

>  <Formula> (92)
C28H28O3

>  <MolWeight> (92)
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>  <Cat> (92)
S1276

>  <Name> (92)
Adapalene

>  <Synonyms> (92)
Differin

>  <Target> (92)
Retinoid Receptor

>  <Form> (92)
Free Base

>  <CAS> (92)
106685-40-9

>  <URL> (92)
http://www.selleckchem.com/products/Adapalene.html

$$$$
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M  END
>  <Mol_ID> (93)
161

>  <Formula> (93)
C9H18N6

>  <MolWeight> (93)
210.27942

>  <Cat> (93)
S1278

>  <Name> (93)
Altretamine (Hexalen)

>  <Synonyms> (93)
Hexalen

>  <Target> (93)
DNA alkylator

>  <Form> (93)
Free Base

>  <CAS> (93)
645-05-6

>  <URL> (93)
http://www.selleckchem.com/products/Altretamine.html

$$$$
Amisulpride.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (94)
162

>  <Formula> (94)
C17H27N3O4S

>  <MolWeight> (94)
369.47898

>  <Cat> (94)
S1280

>  <Name> (94)
Amisulpride

>  <Synonyms> (94)
Solian

>  <Target> (94)
Dopamine Receptor

>  <Form> (94)
Free Base

>  <CAS> (94)
71675-85-9

>  <URL> (94)
http://www.selleckchem.com/products/Amisulpride.html

$$$$
Bumetanide.cdx
csChFnd80/07312111292D

 25 26  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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 14 15  1  0  0  0  0
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 21 22  1  0  0  0  0
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M  END
>  <Mol_ID> (95)
167

>  <Formula> (95)
C17H20N2O5S

>  <MolWeight> (95)
364.4161

>  <Cat> (95)
S1287

>  <Name> (95)
Bumetanide

>  <Synonyms> (95)
Bumex

>  <Target> (95)
Others

>  <Form> (95)
Free Base

>  <CAS> (95)
28395-03-1

>  <URL> (95)
http://www.selleckchem.com/products/Bumetanide.html

$$$$
Carmofur.cdx
csChFnd80/07312111292D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (96)
168

>  <Formula> (96)
C11H16FN3O3

>  <MolWeight> (96)
257.2614432

>  <Cat> (96)
S1289

>  <Name> (96)
Carmofur

>  <Synonyms> (96)
HCFU

>  <Target> (96)
Antimetabolites

>  <Form> (96)
Free Base

>  <CAS> (96)
61422-45-5

>  <URL> (96)
http://www.selleckchem.com/products/Carmofur.html

$$$$
Anagrelide hydrochloride.cdx
csChFnd80/07312111292D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (97)
176

>  <Formula> (97)
C10H8Cl3N3O

>  <MolWeight> (97)
292.54902

>  <Cat> (97)
S3172

>  <Name> (97)
Anagrelide hydrochloride 

>  <Synonyms> (97)
N/A

>  <Target> (97)
PDE

>  <Form> (97)
Hydrochloride 

>  <CAS> (97)
58579-51-4

>  <URL> (97)
http://www.selleckchem.com/products/anagrelide-hydrochloride.html

$$$$
Deflazacort.cdx
csChFnd80/07312111292D

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    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
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 14 24  1  1  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 16 27  1  1  0  0  0
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 29 30  1  0  0  0  0
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 31 33  2  0  0  0  0
 28 34  2  0  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (98)
179

>  <Formula> (98)
C25H31NO6

>  <MolWeight> (98)
441.51674

>  <Cat> (98)
S1888

>  <Name> (98)
Deflazacort (Calcort)

>  <Synonyms> (98)
Cortax, Decortil, Deflanil

>  <Target> (98)
Glucocorticoid Receptor

>  <Form> (98)
Free Base

>  <CAS> (98)
14484-47-0

>  <URL> (98)
http://www.selleckchem.com/products/Deflazacor.html

$$$$
Nizatidine.cdx
csChFnd80/07312111292D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0614    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607    4.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    5.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921    5.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3635    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893    6.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893    6.7948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893    8.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8893    8.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893    9.2197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9893    9.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6893   10.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0893    8.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (99)
180

>  <Formula> (99)
C12H21N5O2S2

>  <MolWeight> (99)
331.45744

>  <Cat> (99)
S1890

>  <Name> (99)
Nizatidine

>  <Synonyms> (99)
Axid

>  <Target> (99)
Histamine Receptor

>  <Form> (99)
Free Base

>  <CAS> (99)
76963-41-2

>  <URL> (99)
http://www.selleckchem.com/products/Nizatidine(Axid).html

$$$$
Hydroxyurea.cdx
csChFnd80/07312111292D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
>  <Mol_ID> (100)
185

>  <Formula> (100)
CH4N2O2

>  <MolWeight> (100)
76.05466

>  <Cat> (100)
S1896

>  <Name> (100)
Hydroxyurea (Cytodrox)

>  <Synonyms> (100)
Hydrea, Biosupressin

>  <Target> (100)
DNA/RNA Synthesis

>  <Form> (100)
Free Base

>  <CAS> (100)
127-07-1

>  <URL> (100)
http://www.selleckchem.com/products/Hydroxyurea(Cytodrox).html

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/07312111292D

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    5.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5781    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3238    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1487    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5651    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7733    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3569    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
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  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 24 28  1  1  0  0  0
 26 29  1  0  0  0  0
 26 31  2  0  0  0  0
M  END
>  <Mol_ID> (101)
193

>  <Formula> (101)
C24H25FNNaO4

>  <MolWeight> (101)
433.4477732

>  <Cat> (101)
S1909

>  <Name> (101)
Fluvastatin sodium (Lescol)

>  <Synonyms> (101)
Vastin

>  <Target> (101)
HMG-CoA Reductase

>  <Form> (101)
Sodium

>  <CAS> (101)
93957-55-2

>  <URL> (101)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

$$$$

csChFnd80/07312111292D

 29 30  0  0  0  0  0  0  0  0999 V2000
    7.6370   -5.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8495   -7.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0577   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0577  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6908  -11.8829    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   14.8990  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7999  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2065  -12.7676    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (102)
196

>  <Formula> (102)
C25H30ClN3

>  <MolWeight> (102)
407.9788

>  <Cat> (102)
S1917

>  <Name> (102)
Crystal violet 

>  <Synonyms> (102)
Gentian violet, Hexamethyl pararosaniline chloride 

>  <Target> (102)
Others

>  <Form> (102)
quaternary-N chloride salt

>  <CAS> (102)
548-62-9

>  <URL> (102)
http://www.selleckchem.com/products/Crystal-violet.html

$$$$
KENACORT (triamcinolone).cdx
csChFnd80/07312111292D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (103)
199

>  <Formula> (103)
C21H27FO6

>  <MolWeight> (103)
394.4338832

>  <Cat> (103)
S1933

>  <Name> (103)
Triamcinolone (Aristocort)

>  <Synonyms> (103)
N/A

>  <Target> (103)
Glucocorticoid Receptor

>  <Form> (103)
Free Base

>  <CAS> (103)
124-94-7

>  <URL> (103)
http://www.selleckchem.com/products/Triamcinolone(Aristocort).html

$$$$
Azilsartan MedoxoMil.cdx
csChFnd80/07312111292D

 42 47  0  0  0  0  0  0  0  0999 V2000
   10.1373    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7046    1.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8720    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    3.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3679    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5026    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068    5.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    4.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4687    2.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5091    1.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8406    2.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2171    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2171    5.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    5.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8544    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8544    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0668    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2792    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2792    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0668    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1262   11.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4956   10.8871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3630    8.9254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4262    9.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0339    9.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    5.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    5.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    7.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    7.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581    4.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045    3.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  3  6  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 10  1  0  0  0  0
 14 15  1  0  0  0  0
 13 14  1  0  0  0  0
  1 13  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 17 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
 24 31  1  0  0  0  0
 16 20  1  0  0  0  0
  5 16  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 36 40  1  0  0  0  0
 37 41  2  0  0  0  0
 40 42  1  0  0  0  0
 35 39  1  0  0  0  0
 12 35  1  0  0  0  0
M  END
>  <Mol_ID> (104)
200

>  <Formula> (104)
C30H24N4O8

>  <MolWeight> (104)
568.53356

>  <Cat> (104)
S3057

>  <Name> (104)
Azilsartan Medoxomil (TAK-491)

>  <Synonyms> (104)
N/A

>  <Target> (104)
RAAS

>  <Form> (104)
Free Base

>  <CAS> (104)
863031-21-4

>  <URL> (104)
http://www.selleckchem.com/products/azilsartan-medoxomil-tak-491.html

$$$$
Epothilone A.cdx
csChFnd80/07312111292D

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    3.9326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617    8.5156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291    9.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291    9.8471    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965    8.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491   10.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0372    0.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3061    5.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8241    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    4.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  1  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
  6  2  1  0  0  0  0
 10 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 23 26  1  0  0  0  0
 14 27  2  0  0  0  0
  8 28  1  6  0  0  0
 11 29  1  1  0  0  0
 12 30  1  1  0  0  0
 15 31  2  0  0  0  0
 17 32  1  6  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
>  <Mol_ID> (105)
204

>  <Formula> (105)
C26H39NO6S

>  <MolWeight> (105)
493.65596

>  <Cat> (105)
S1297

>  <Name> (105)
Epothilone A

>  <Synonyms> (105)
N/A

>  <Target> (105)
Microtubule Associated

>  <Form> (105)
Free Base

>  <CAS> (105)
152044-53-6

>  <URL> (105)
http://www.selleckchem.com/products/Epothilone-A.html

$$$$
Floxuridine.cdx
csChFnd80/07312111292D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.4963    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    2.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7963    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1963    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9558    2.8913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3276    2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    4.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468    4.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    5.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3644    1.4536    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9456    4.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  2  7  1  1  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  6  1  0  0  0  0
 14 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
M  END
>  <Mol_ID> (106)
205

>  <Formula> (106)
C9H11FN2O5

>  <MolWeight> (106)
246.1924432

>  <Cat> (106)
S1299

>  <Name> (106)
Floxuridine

>  <Synonyms> (106)
Fludara, Fluorodeoxyuridine, FUDR, FdUrd, Floxuridin, FAMP 

>  <Target> (106)
DNA/RNA Synthesis

>  <Form> (106)
Free Base

>  <CAS> (106)
50-91-9

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

$$$$
Streptozocin.cdx
csChFnd80/07312111292D

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4955    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  4  8  1  1  0  0  0
  2  9  1  1  0  0  0
  5 10  1  6  0  0  0
  3 11  1  6  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  2  0  0  0  0
M  END
>  <Mol_ID> (107)
211

>  <Formula> (107)
C8H15N3O7

>  <MolWeight> (107)
265.2206

>  <Cat> (107)
S1312

>  <Name> (107)
Streptozotocin (STZ)

>  <Synonyms> (107)
NSC-85998

>  <Target> (107)
DNA alkylator

>  <Form> (107)
Free Base

>  <CAS> (107)
18883-66-4

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

$$$$
ki16425.cdx
csChFnd80/07312111292D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.8044    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2293    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Telomerase

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553-21-9

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

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677297-51-7

>  <URL> (110)
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>  <Mol_ID> (112)
233

>  <Formula> (112)
C24H18F3N3O4

>  <MolWeight> (112)
469.4126296

>  <Cat> (112)
S1363

>  <Name> (112)
Ki8751

>  <Synonyms> (112)
N/A

>  <Target> (112)
VEGFR, c-Kit, PDGFR

>  <Form> (112)
Free Base

>  <CAS> (112)
228559-41-9

>  <URL> (112)
http://www.selleckchem.com/products/Ki8751.html

$$$$
EpothiloneB.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (113)
234

>  <Formula> (113)
C27H41NO6S

>  <MolWeight> (113)
507.68254

>  <Cat> (113)
S1364

>  <Name> (113)
Patupilone (EPO906, Epothilone B)

>  <Synonyms> (113)
N/A 

>  <Target> (113)
Microtubule Associated

>  <Form> (113)
Free Base

>  <CAS> (113)
152044-54-7

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

$$$$
CHIR-99021 (CT99021) hcl.cdx
csChFnd80/07312111292D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (114)
235

>  <Formula> (114)
C22H19Cl3N8

>  <MolWeight> (114)
501.79886

>  <Cat> (114)
S2924

>  <Name> (114)
CHIR-99021 (CT99021) HCl

>  <Synonyms> (114)
N/A

>  <Target> (114)
PI3K/Akt/mTOR

>  <Form> (114)
Hydrochloride

>  <CAS> (114)
252917-06-9 (free base)

>  <URL> (114)
http://www.selleckchem.com/products/chir-99021-ct99021-hcl.html

$$$$
BMS707035.cdx
csChFnd80/07312111292D

 28 30  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (115)
236

>  <Formula> (115)
C17H19FN4O5S

>  <MolWeight> (115)
410.4199632

>  <Cat> (115)
S1366

>  <Name> (115)
BMS-707035

>  <Synonyms> (115)
N/A

>  <Target> (115)
Integrase

>  <Form> (115)
Free Base

>  <CAS> (115)
729607-74-3

>  <URL> (115)
http://www.selleckchem.com/products/BMS-707035.html

$$$$
Amonafide.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (116)
237

>  <Formula> (116)
C16H17N3O2

>  <MolWeight> (116)
283.32508

>  <Cat> (116)
S1367

>  <Name> (116)
Amonafide

>  <Synonyms> (116)
AS1413, Xanafide, Quinamed

>  <Target> (116)
Topoisomerase

>  <Form> (116)
Free Base

>  <CAS> (116)
69408-81-7

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

$$$$
Drospirenone.cdx
csChFnd80/07312111292D

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 13 33  1  1  0  0  0
  5 34  1  1  0  0  0
M  END
>  <Mol_ID> (117)
240

>  <Formula> (117)
C24H30O3

>  <MolWeight> (117)
366.4932

>  <Cat> (117)
S1377

>  <Name> (117)
Drospirenone

>  <Synonyms> (117)
Angeliq

>  <Target> (117)
Estrogen/progestogen Receptor

>  <Form> (117)
Free Base

>  <CAS> (117)
67392-87-4

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

$$$$
Pelitinib.cdx
csChFnd80/07312111292D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (118)
249

>  <Formula> (118)
C24H23ClFN5O2

>  <MolWeight> (118)
467.9231232

>  <Cat> (118)
S1392

>  <Name> (118)
Pelitinib (EKB-569)

>  <Synonyms> (118)
WAY-EKB 569

>  <Target> (118)
EGFR

>  <Form> (118)
Free Base

>  <CAS> (118)
257933-82-7

>  <URL> (118)
http://www.selleckchem.com/products/Pelitinib.html

$$$$
S1130.cdx
csChFnd80/07312111292D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (119)
255

>  <Formula> (119)
C20H19BrN4O3

>  <MolWeight> (119)
443.29386

>  <Cat> (119)
S1130

>  <Name> (119)
YM155 (Sepantronium Bromide)

>  <Synonyms> (119)
N/A

>  <Target> (119)
Survivin

>  <Form> (119)
Bromide

>  <CAS> (119)
781661-94-7

>  <URL> (119)
http://www.selleckchem.com/products/YM155.html

$$$$
Repaglinide.cdx
csChFnd80/07312111292D

 33 35  0  0  0  0  0  0  0  0999 V2000
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 17 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (120)
266

>  <Formula> (120)
C27H36N2O4

>  <MolWeight> (120)
452.58574

>  <Cat> (120)
S1426

>  <Name> (120)
Repaglinide

>  <Synonyms> (120)
Prandin, GlucoNorm, NovoNorm

>  <Target> (120)
Potassium Channel

>  <Form> (120)
Free Base

>  <CAS> (120)
135062-02-1

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

$$$$
Ziprasidone hydrochloride.cdx
csChFnd80/07312111292D

 29 32  0  0  0  0  0  0  0  0999 V2000
   13.3575    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1575    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4575    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0575    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8901    3.7563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7575    4.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6248    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2934    4.1890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0023    5.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    5.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6304    5.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9215    3.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2530    3.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2989    5.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3090    4.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9567    4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943    6.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    6.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521    5.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    4.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667    3.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540    5.6572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    3.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5843    7.2015    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8534    7.9112    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 19 27  1  0  0  0  0
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (121)
277

>  <Formula> (121)
C21H22Cl2N4OS

>  <MolWeight> (121)
449.39658

>  <Cat> (121)
S1444

>  <Name> (121)
Ziprasidone hydrochloride

>  <Synonyms> (121)
Geodon, Zeldox

>  <Target> (121)
5-HT Receptor,Dopamine Receptor

>  <Form> (121)
Hydrochloride

>  <CAS> (121)
122883-93-6

>  <URL> (121)
http://www.selleckchem.com/products/Ziprasidone-hydrochloride.html

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/07312111292D

 37 40  0  0  0  0  0  0  0  0999 V2000
    6.0538   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   14.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.6830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 27  1  0  0  0  0
 31 34  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (122)
280

>  <Formula> (122)
C30H33ClN4O2

>  <MolWeight> (122)
517.06162

>  <Cat> (122)
S1452

>  <Name> (122)
Ispinesib (SB-715992)

>  <Synonyms> (122)
N/A 

>  <Target> (122)
Kinesin

>  <Form> (122)
Free Base

>  <CAS> (122)
336113-53-2

>  <URL> (122)
http://www.selleckchem.com/products/Ispinesib-mesilate(SB-715992).html

$$$$
Tipifarnib.cdx
csChFnd80/07312111292D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.2115    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2157    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    7.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.9713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.7184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368    4.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    1.3951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 10  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 18  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 25  1  0  0  0  0
 15 33  1  0  0  0  0
 29 34  1  0  0  0  0
M  END
>  <Mol_ID> (123)
281

>  <Formula> (123)
C27H22Cl2N4O

>  <MolWeight> (123)
489.39578

>  <Cat> (123)
S1453

>  <Name> (123)
Tipifarnib (Zarnestra)

>  <Synonyms> (123)
R115777

>  <Target> (123)
Farnesyltransferase, Ras

>  <Form> (123)
Free Base

>  <CAS> (123)
192185-72-1

>  <URL> (123)
http://www.selleckchem.com/products/Tipifarnib(R115777).html

$$$$
PHA-6806320.cdx
csChFnd80/07312111292D

 37 41  0  0  0  0  0  0  0  0999 V2000
    5.5914   10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    9.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849    9.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3828   10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849   11.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1957   10.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297   11.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297   11.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957   10.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297    9.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297    9.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7784   10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4763   11.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4763    9.3345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8720    9.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6952    8.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0272    8.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0272   10.0348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6952   10.4676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6952    6.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0272    6.3681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4585    5.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8066    4.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4716    4.0538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8328    2.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8425    1.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Aurora Kinase

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Free Base

>  <CAS> (124)
398493-79-3

>  <URL> (124)
http://www.selleckchem.com/products/PHA-680632.html

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FG-4592.cdx
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287

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C19H16N2O5

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352.34074

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S1007

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Roxadustat (FG-4592)

>  <Synonyms> (125)
N/A 

>  <Target> (125)
HIF

>  <Form> (125)
Free Base

>  <CAS> (125)
808118-40-3

>  <URL> (125)
http://www.selleckchem.com/products/fg-4592.html

$$$$
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288

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C27H44O3

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S1466

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Calcitriol (Rocaltrol)

>  <Synonyms> (126)
Calcijex, Silkis, Rocaltrol, Topitriol, Cholecalciferol 

>  <Target> (126)
Others

>  <Form> (126)
Free Base

>  <CAS> (126)
32222-06-3

>  <URL> (126)
http://www.selleckchem.com/products/Calcitriol-(Rocaltrol).html

$$$$
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>  <Mol_ID> (127)
289

>  <Formula> (127)
C28H44O2

>  <MolWeight> (127)
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>  <Cat> (127)
S1467

>  <Name> (127)
Doxercalciferol (Hectorol)

>  <Synonyms> (127)
Hectorol

>  <Target> (127)
Vitamin

>  <Form> (127)
Free Base

>  <CAS> (127)
54573-75-0

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

$$$$
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>  <Mol_ID> (128)
290

>  <Formula> (128)
C27H44O2

>  <MolWeight> (128)
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>  <Cat> (128)
S1468

>  <Name> (128)
Alfacalcidol

>  <Synonyms> (128)
Alpha D3, Etalpha

>  <Target> (128)
Vitamin

>  <Form> (128)
Free Base

>  <CAS> (128)
41294-56-8

>  <URL> (128)
http://www.selleckchem.com/products/Alfacalcidol.html

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>  <Mol_ID> (129)
293

>  <Formula> (129)
C18H18N2O3

>  <MolWeight> (129)
310.34712

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S1470

>  <Name> (129)
Orantinib (TSU-68, SU6668)

>  <Synonyms> (129)
NSC 702827

>  <Target> (129)
VEGFR, PDGFR , FGFR 

>  <Form> (129)
Free Base

>  <CAS> (129)
252916-29-3

>  <URL> (129)
http://www.selleckchem.com/products/TSU-68(SU6668).html

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295

>  <Formula> (130)
C21H16F4N4O2

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432.3709528

>  <Cat> (130)
S1474

>  <Name> (130)
GSK429286A

>  <Synonyms> (130)
N/A

>  <Target> (130)
ROCK 

>  <Form> (130)
Free Base

>  <CAS> (130)
864082-47-3

>  <URL> (130)
http://www.selleckchem.com/products/GSK429286A.html

$$$$
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csChFnd80/07312111292D

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296

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C15H15FIN3O3

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S1475

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Pimasertib (AS-703026)

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MEK 

>  <Form> (131)
Free Base

>  <CAS> (131)
1236699-92-5

>  <URL> (131)
http://www.selleckchem.com/products/AS703026.html

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csChFnd80/07312111292D

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SB 525334

>  <Synonyms> (132)
N/A

>  <Target> (132)
TGF-beta/Smad

>  <Form> (132)
Free Base

>  <CAS> (132)
356559-20-1

>  <URL> (132)
http://www.selleckchem.com/products/SB-525334.html

$$$$
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497839-62-0

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CDK

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718630-59-2

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http://www.selleckchem.com/products/PHA-793887.html

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943319-70-8

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    8.5306    2.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2306    3.9689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    5.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2281    6.3895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2281    1.5482    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675    2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
  5  6  1  1  0  0  0
  2 17  1  1  0  0  0
  4 18  1  1  0  0  0
 17 19  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (137)
309

>  <Formula> (137)
C10H12FN5O4

>  <MolWeight> (137)
285.2317832

>  <Cat> (137)
S1491

>  <Name> (137)
Fludarabine (Fludara)

>  <Synonyms> (137)
F-ara-A, NSC 118218 

>  <Target> (137)
STAT, DNA/RNA Synthesis

>  <Form> (137)
Free Base

>  <CAS> (137)
21679-14-1

>  <URL> (137)
http://www.selleckchem.com/products/Fludarabine(Fludara).html

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/07312111292D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2535    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4617    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6699    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6699    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12  5  1  0  0  0  0
  7 13  2  0  0  0  0
  3 14  1  0  0  0  0
  6 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (138)
311

>  <Formula> (138)
C23H31NO7

>  <MolWeight> (138)
433.49474

>  <Cat> (138)
S1501

>  <Name> (138)
Mycophenolate mofetil (CellCept)

>  <Synonyms> (138)
CellCept, RS 61443, TM-MMF

>  <Target> (138)
Dehydrogenase

>  <Form> (138)
Free Base

>  <CAS> (138)
128794-94-5

>  <URL> (138)
http://www.selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

$$$$
AZACTAM (aztreonam).cdx
csChFnd80/07312111292D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.5792    3.3765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5792    1.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    1.9765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    3.3765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5927    4.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657    4.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927    0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657    0.9900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9557    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9523    1.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    5.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.7794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    6.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854    5.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6806    5.5733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854    7.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    5.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    4.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328    6.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    5.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6854    7.9877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1180    9.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854   10.1420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8528    9.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449    9.7503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  1  5  1  1  0  0  0
  4  6  1  6  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  5  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 17  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (139)
313

>  <Formula> (139)
C13H17N5O8S2

>  <MolWeight> (139)
435.43278

>  <Cat> (139)
S1505

>  <Name> (139)
Aztreonam (Azactam, Cayston)

>  <Synonyms> (139)
Monobactam, SQ 26776, Squibb 26776 

>  <Target> (139)
Antifection

>  <Form> (139)
Free Base

>  <CAS> (139)
78110-38-0

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

$$$$
SB 939.cdx
csChFnd80/07312111292D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2788    7.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8316    5.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6574    6.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8316    7.5991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7574    7.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1574    7.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8574    8.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (140)
316

>  <Formula> (140)
C20H30N4O2

>  <MolWeight> (140)
358.4778

>  <Cat> (140)
S1515

>  <Name> (140)
SB939 (Pracinostat)

>  <Synonyms> (140)
N/A 

>  <Target> (140)
HDAC

>  <Form> (140)
Free Base

>  <CAS> (140)
929016-96-6

>  <URL> (140)
http://www.selleckchem.com/products/SB939.html

$$$$
P529.cdx
csChFnd80/07312111292D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5244    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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914913-88-5

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CDK 

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Free Base

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844442-38-2

>  <URL> (142)
http://www.selleckchem.com/products/AT7519.html

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Wee1

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Free Base

>  <CAS> (143)
955365-80-7

>  <URL> (143)
http://www.selleckchem.com/products/MK-1775.html

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Proton Pump

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Free Base

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13463-41-7

>  <URL> (145)
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>  <Mol_ID> (146)
324

>  <Formula> (146)
C29H32N4O3S

>  <MolWeight> (146)
516.65438

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Hesperadin

>  <Synonyms> (146)
N/A

>  <Target> (146)
Aurora Kinase

>  <Form> (146)
Free Base

>  <CAS> (146)
422513-13-1

>  <URL> (146)
http://www.selleckchem.com/products/Hesperadin.html

$$$$
BIX02188.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (147)
325

>  <Formula> (147)
C26H26N4O2

>  <MolWeight> (147)
426.51024

>  <Cat> (147)
S1530

>  <Name> (147)
BIX 02188

>  <Synonyms> (147)
N/A

>  <Target> (147)
MEK 

>  <Form> (147)
Free Base

>  <CAS> (147)
1094614-84-2

>  <URL> (147)
http://www.selleckchem.com/products/BIX-02188.html

$$$$
Darifenacin hydrobromide.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (148)
328

>  <Formula> (148)
C28H31BrN2O2

>  <MolWeight> (148)
507.46194

>  <Cat> (148)
S3144

>  <Name> (148)
Darifenacin HBr

>  <Synonyms> (148)
N/A 

>  <Target> (148)
AChR

>  <Form> (148)
HBr

>  <CAS> (148)
133099-07-7

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

$$$$
AZD7762.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (149)
330

>  <Formula> (149)
C17H19FN4O2S

>  <MolWeight> (149)
362.4217632

>  <Cat> (149)
S1532

>  <Name> (149)
AZD7762

>  <Synonyms> (149)
N/A

>  <Target> (149)
Chk

>  <Form> (149)
Free Base

>  <CAS> (149)
860352-01-8

>  <URL> (149)
http://www.selleckchem.com/products/AZD7762.html

$$$$
Azelastine hydrochloride.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (150)
337

>  <Formula> (150)
C22H25Cl2N3O

>  <MolWeight> (150)
418.3594

>  <Cat> (150)
S2552

>  <Name> (150)
Azelastine hydrochloride (Astelin)

>  <Synonyms> (150)
Allergodil, Rhinolast, Astelin, Optilas, Optivar 

>  <Target> (150)
Histamine Receptor

>  <Form> (150)
Hydrochloride

>  <CAS> (150)
79307-93-0

>  <URL> (150)
http://www.selleckchem.com/products/Azelastine-hydrochloride-Astelin.html

$$$$
AZD 8055.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (151)
339

>  <Formula> (151)
C25H31N5O4

>  <MolWeight> (151)
465.54474

>  <Cat> (151)
S1555

>  <Name> (151)
AZD8055

>  <Synonyms> (151)
N/A 

>  <Target> (151)
mTOR

>  <Form> (151)
Free Base

>  <CAS> (151)
1009298-09-2

>  <URL> (151)
http://www.selleckchem.com/products/AZD8055.html

$$$$
AT7867.cdx
csChFnd80/07312111292D

 24 27  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (152)
344

>  <Formula> (152)
C20H20ClN3

>  <MolWeight> (152)
337.8459

>  <Cat> (152)
S1558

>  <Name> (152)
AT7867

>  <Synonyms> (152)
N/A

>  <Target> (152)
Akt, S6 kinase

>  <Form> (152)
Free Base

>  <CAS> (152)
857531-00-1

>  <URL> (152)
http://www.selleckchem.com/products/AT7867.html

$$$$
ALVESCO (ciclesonide).cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (153)
347

>  <Formula> (153)
C13H11N3O4

>  <MolWeight> (153)
273.24414

>  <Cat> (153)
S1567

>  <Name> (153)
Pomalidomide

>  <Synonyms> (153)
CC-4047

>  <Target> (153)
TNF-alpha, COX

>  <Form> (153)
Free Base

>  <CAS> (153)
19171-19-8

>  <URL> (153)
http://www.selleckchem.com/products/Pomalidomide(CC-4047).html

$$$$
PD318088.cdx
csChFnd80/07312111292D

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (154)
348

>  <Formula> (154)
C16H13BrF3IN2O4

>  <MolWeight> (154)
561.0890996

>  <Cat> (154)
S1568

>  <Name> (154)
PD318088

>  <Synonyms> (154)
N/A

>  <Target> (154)
MEK 

>  <Form> (154)
Free Base

>  <CAS> (154)
391210-00-7 

>  <URL> (154)
http://www.selleckchem.com/products/PD318088.html

$$$$
CEFDINIR (cefdinir).cdx
csChFnd80/07312111292D

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.8404    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8404    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2652    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2652    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    4.8927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4404    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4735    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6817    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2610    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8446    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538    1.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8404    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    6.2878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    4.7646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    3.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    2.5117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  8 14  2  0  0  0  0
  1 15  1  6  0  0  0
  7 16  1  6  0  0  0
  7 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 21  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (155)
362

>  <Formula> (155)
C14H13N5O5S2

>  <MolWeight> (155)
395.41352

>  <Cat> (155)
S1605

>  <Name> (155)
Cefdinir (Omnicef)

>  <Synonyms> (155)
FK-482, BMY-28488, PD 134393, CI-983 

>  <Target> (155)
Antifection

>  <Form> (155)
Free Base

>  <CAS> (155)
91832-40-5

>  <URL> (155)
http://www.selleckchem.com/products/Cefdinir(Omnicef).html

$$$$
LOTRIMIN (clotrimazole).cdx
csChFnd80/07312111292D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9753    3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653    4.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029    5.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507    6.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607    5.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    3.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622    5.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147    5.8059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248    4.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    3.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (156)
363

>  <Formula> (156)
C22H17ClN2

>  <MolWeight> (156)
344.83678

>  <Cat> (156)
S1606

>  <Name> (156)
Clotrimazole (Canesten)

>  <Synonyms> (156)
Lotrimin, Mycelex, Canesten

>  <Target> (156)
Antifection

>  <Form> (156)
Free Base

>  <CAS> (156)
23593-75-1

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

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/07312111292D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8059    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2040    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5096    5.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8610    5.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 19  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  9 33  1  1  0  0  0
 11 34  1  6  0  0  0
M  END
>  <Mol_ID> (157)
368

>  <Formula> (157)
C29H35NO2

>  <MolWeight> (157)
429.5937

>  <Cat> (157)
S2606

>  <Name> (157)
Mifepristone (Mifeprex)

>  <Synonyms> (157)
RU-486, Mifegyne 

>  <Target> (157)
Estrogen/progestogen Receptor

>  <Form> (157)
Free Base

>  <CAS> (157)
84371-65-3

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

$$$$
RILUZOLE (riluzole).cdx
csChFnd80/07312111292D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.5495    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0908    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6033    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6908    0.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (158)
369

>  <Formula> (158)
C8H5F3N2OS

>  <MolWeight> (158)
234.1983096

>  <Cat> (158)
S1614

>  <Name> (158)
Riluzole (Rilutek)

>  <Synonyms> (158)
PK-26124, RP-54274, Rilutek

>  <Target> (158)
Sodium Channel

>  <Form> (158)
Free Base

>  <CAS> (158)
1744-22-5

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

$$$$
ALESSE (ethinyl estradiol).cdx
csChFnd80/07312111292D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3065    5.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
  9 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 17 24  1  6  0  0  0
 24 25  3  0  0  0  0
M  END
>  <Mol_ID> (159)
375

>  <Formula> (159)
C20H24O2

>  <MolWeight> (159)
296.40336

>  <Cat> (159)
S1625

>  <Name> (159)
Ethinyl Estradiol

>  <Synonyms> (159)
Ethynylestradiol

>  <Target> (159)
Estrogen/progestogen Receptor

>  <Form> (159)
Free Base

>  <CAS> (159)
57-63-6

>  <URL> (159)
http://www.selleckchem.com/products/Ethinyl-Estradiol.html

$$$$
ALLERNAZE (triamcinolone acetonide).cdx
csChFnd80/07312111292D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4563    6.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    7.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 26  1  6  0  0  0
 17 28  1  6  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 23 33  2  0  0  0  0
M  END
>  <Mol_ID> (160)
378

>  <Formula> (160)
C24H31FO6

>  <MolWeight> (160)
434.4977432

>  <Cat> (160)
S1628

>  <Name> (160)
Triamcinolone Acetonide

>  <Synonyms> (160)
Azmacort

>  <Target> (160)
Glucocorticoid Receptor

>  <Form> (160)
Free Base

>  <CAS> (160)
76-25-5 

>  <URL> (160)
http://www.selleckchem.com/products/Triamcinolone-Acetonide.html

$$$$
ACTRON (ketoprofen).cdx
csChFnd80/07312111292D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (161)
388

>  <Formula> (161)
C16H14O3

>  <MolWeight> (161)
254.28056

>  <Cat> (161)
S1645

>  <Name> (161)
Ketoprofen (Actron)

>  <Synonyms> (161)
Orudis, Oruvail 

>  <Target> (161)
COX

>  <Form> (161)
Free Base

>  <CAS> (161)
22071-15-4

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

$$$$
Artesunate.cdx
csChFnd80/07312111292D

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.5918    3.4838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2242    3.1843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7998    1.8501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7430    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1106    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5350    2.4491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2103    4.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6140    6.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2519    6.3299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1497    5.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1374    4.0667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9903    3.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9026    2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7698    3.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3454    2.4331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2886    1.3985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7352    0.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951    5.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2589    4.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2239    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6102    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873    0.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3027    2.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    4.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  1 12  1  6  0  0  0
  6 13  1  6  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  3  1  0  0  0  0
  3 17  1  6  0  0  0
  9 18  1  0  0  0  0
  2 19  1  6  0  0  0
 18 19  1  0  0  0  0
  9 20  1  1  0  0  0
 11 21  1  1  0  0  0
 16 22  1  1  0  0  0
 15 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (162)
391

>  <Formula> (162)
C19H28O8

>  <MolWeight> (162)
384.42082

>  <Cat> (162)
S2265

>  <Name> (162)
Artesunate

>  <Synonyms> (162)
N/A

>  <Target> (162)
STAT

>  <Form> (162)
Free Base

>  <CAS> (162)
88495-63-0

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

$$$$
ZOMIG (zolmitriptan).cdx
csChFnd80/07312111292D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.2321    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5989    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2072    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5718    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0029    5.4764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3676    5.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0694    6.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3243    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  2 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  2  0  0  0  0
 16 15  1  1  0  0  0
M  END
>  <Mol_ID> (163)
393

>  <Formula> (163)
C16H21N3O2

>  <MolWeight> (163)
287.35684

>  <Cat> (163)
S1649

>  <Name> (163)
Zolmitriptan (Zomig)

>  <Synonyms> (163)
Zomig, Zomigon, AscoTopand, Zomigoro 

>  <Target> (163)
5-HT Receptor

>  <Form> (163)
Free Base

>  <CAS> (163)
139264-17-8

>  <URL> (163)
http://www.selleckchem.com/products/Zolmitriptan(Zomig).html

$$$$
BENOQUIN (monobenzone).cdx
csChFnd80/07312111292D

 15 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
M  END
>  <Mol_ID> (164)
395

>  <Formula> (164)
C13H12O2

>  <MolWeight> (164)
200.23318

>  <Cat> (164)
S1652

>  <Name> (164)
Monobenzone (Benoquin)

>  <Synonyms> (164)
Benoquin

>  <Target> (164)
Tyrosinase

>  <Form> (164)
Free Base

>  <CAS> (164)
103-16-2

>  <URL> (164)
http://www.selleckchem.com/products/Monobenzone(Benoquin).html

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/07312111292D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (165)
396

>  <Formula> (165)
C20H28O2

>  <MolWeight> (165)
300.43512

>  <Cat> (165)
S1653

>  <Name> (165)
All-trans Retinoic Acid (Tretinoin)

>  <Synonyms> (165)
Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A, all-trans retinoic acid

>  <Target> (165)
Retinoid Receptor

>  <Form> (165)
Free Base

>  <CAS> (165)
302-79-4

>  <URL> (165)
http://www.selleckchem.com/products/Tretinoin(Aberela).html

$$$$
AZOLID (phenylbutazone).cdx
csChFnd80/07312111292D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.5403    4.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    3.0353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    2.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    4.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    7.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    6.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    1.2758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    6.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0898    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7874    2.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1825    2.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8801    1.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  6  1  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  7  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  2  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (166)
397

>  <Formula> (166)
C19H20N2O2

>  <MolWeight> (166)
308.3743

>  <Cat> (166)
S1654

>  <Name> (166)
Phenylbutazone (Butazolidin, Butatron)

>  <Synonyms> (166)
Bute, Butazolidin, Butatron 

>  <Target> (166)
COX

>  <Form> (166)
Free Base

>  <CAS> (166)
50-33-9

>  <URL> (166)
http://www.selleckchem.com/products/Phenylbutazone(Butazolidin).html

$$$$
TIKOSYN (dofetilide).cdx
csChFnd80/07312111292D

 29 30  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3527    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.5609    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6527    2.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3426    3.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
M  END
>  <Mol_ID> (167)
399

>  <Formula> (167)
C19H27N3O5S2

>  <MolWeight> (167)
441.56478

>  <Cat> (167)
S1658

>  <Name> (167)
Dofetilide (Tikosyn)

>  <Synonyms> (167)
Tikosyn, UK68798

>  <Target> (167)
Potassium Channel

>  <Form> (167)
Free Base

>  <CAS> (167)
115256-11-6

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

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/07312111292D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (168)
409

>  <Formula> (168)
C10H20N2S4

>  <MolWeight> (168)
296.5392

>  <Cat> (168)
S1680

>  <Name> (168)
Disulfiram (Antabuse)

>  <Synonyms> (168)
Antabuse, Antabus

>  <Target> (168)
Dehydrogenase

>  <Form> (168)
Free Base

>  <CAS> (168)
97-77-8

>  <URL> (168)
http://www.selleckchem.com/products/Disulfiram(Antabuse).html

$$$$
BETAMETHASONE DIPROPIONATE (betamethasone dipropionate).cdx
csChFnd80/07312111292D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 37  1  6  0  0  0
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M  END
>  <Mol_ID> (169)
412

>  <Formula> (169)
C28H37FO7

>  <MolWeight> (169)
504.5875832

>  <Cat> (169)
S1688

>  <Name> (169)
Betamethasone Dipropionate (Diprolene)

>  <Synonyms> (169)
Diprospan, Diprolene, Diprosone, Diprolene AF 

>  <Target> (169)
Glucocorticoid Receptor

>  <Form> (169)
Free Base

>  <CAS> (169)
5593-20-4

>  <URL> (169)
http://www.selleckchem.com/products/Betamethasone-Dipropionate(Diprolene).html

$$$$
BETATREX (betamethasone valerate).cdx
csChFnd80/07312111292D

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    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (170)
414

>  <Formula> (170)
C27H37FO6

>  <MolWeight> (170)
476.5774832

>  <Cat> (170)
S1690

>  <Name> (170)
Betamethasone valerate (Betnovate)

>  <Synonyms> (170)
Betnovate, Celestone, Betaderm, Luxiq

>  <Target> (170)
Glucocorticoid Receptor

>  <Form> (170)
Free Base

>  <CAS> (170)
2152-44-5 

>  <URL> (170)
http://www.selleckchem.com/products/Betamethasone-valerate(Betnovate).html

$$$$
BUSULFEX (busulfan).cdx
csChFnd80/07312111292D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    1.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    1.2167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0013    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4061    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  2  0  0  0  0
M  END
>  <Mol_ID> (171)
416

>  <Formula> (171)
C6H14O6S2

>  <MolWeight> (171)
246.30176

>  <Cat> (171)
S1692

>  <Name> (171)
Busulfan (Myleran, Busulfex)

>  <Synonyms> (171)
Myleran, Busulfex

>  <Target> (171)
NULL

>  <Form> (171)
Free Base

>  <CAS> (171)
55-98-1

>  <URL> (171)
http://www.selleckchem.com/products/Busulfan(Busulfex).html

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/07312111292D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    5.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    1.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9877    5.5899    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 13  9  1  0  0  0  0
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M  END
>  <Mol_ID> (172)
417

>  <Formula> (172)
C9H11F2N3O4

>  <MolWeight> (172)
263.1981464

>  <Cat> (172)
S1714

>  <Name> (172)
Gemcitabine (Gemzar)

>  <Synonyms> (172)
Gemzar

>  <Target> (172)
Autophagy,DNA/RNA Synthesis

>  <Form> (172)
Free Base

>  <CAS> (172)
95058-81-4 

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

$$$$
DESOWEN (desonide).cdx
csChFnd80/07312111292D

 34 38  0  0  0  0  0  0  0  0999 V2000
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    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 21 17  1  0  0  0  0
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 14 26  1  1  0  0  0
 12 27  1  1  0  0  0
 16 28  1  1  0  0  0
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 17 31  1  1  0  0  0
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 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (173)
420

>  <Formula> (173)
C24H32O6

>  <MolWeight> (173)
416.50728

>  <Cat> (173)
S1701

>  <Name> (173)
Desonide

>  <Synonyms> (173)
Locapred, Topifug, Tridesilon

>  <Target> (173)
Glucocorticoid Receptor

>  <Form> (173)
Free Base

>  <CAS> (173)
638-94-8

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

$$$$
EXJADE (deferasirox).cdx
csChFnd80/07312111292D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.4813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2308    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  7  1  0  0  0  0
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M  END
>  <Mol_ID> (174)
426

>  <Formula> (174)
C21H15N3O4

>  <MolWeight> (174)
373.3615

>  <Cat> (174)
S1712

>  <Name> (174)
Deferasirox (Exjade)

>  <Synonyms> (174)
Exjade, ICL-670, ICL-670A, CGP-72670 

>  <Target> (174)
P450 (e.g. CYP17)

>  <Form> (174)
Free Base

>  <CAS> (174)
201530-41-8

>  <URL> (174)
http://www.selleckchem.com/products/Deferasirox(Exjade).html

$$$$
HEPSERA (adefovir dipivoxil).cdx
csChFnd80/07312111292D

 34 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    9.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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M  END
>  <Mol_ID> (175)
431

>  <Formula> (175)
C20H32N5O8P

>  <MolWeight> (175)
501.470541

>  <Cat> (175)
S1718

>  <Name> (175)
Adefovir Dipivoxil (Preveon, Hepsera)

>  <Synonyms> (175)
Bis-POM PMEA, Preveon, Hepsera 

>  <Target> (175)
Reverse Transcriptase

>  <Form> (175)
Free Base

>  <CAS> (175)
142340-99-6

>  <URL> (175)
http://www.selleckchem.com/products/Adefovir-Dipivoxil(Preveon).html

$$$$
IMURAN (azathioprine).cdx
csChFnd80/07312111292D

 19 21  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
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 16 17  2  0  0  0  0
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M  END
>  <Mol_ID> (176)
433

>  <Formula> (176)
C9H7N7O2S

>  <MolWeight> (176)
277.26258

>  <Cat> (176)
S1721

>  <Name> (176)
Azathioprine (Azasan, Imuran)

>  <Synonyms> (176)
Azasan, Imuran, Azamun, BW-57-322, NSC-39084 

>  <Target> (176)
Rho

>  <Form> (176)
Free Base

>  <CAS> (176)
446-86-6

>  <URL> (176)
http://www.selleckchem.com/products/Azathioprine(Azasan).html

$$$$
Levonorgestrel.cdx
csChFnd80/07312111292D

 27 30  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (177)
435

>  <Formula> (177)
C21H28O2

>  <MolWeight> (177)
312.44582

>  <Cat> (177)
S1727

>  <Name> (177)
Levonorgestrel (Levonelle)

>  <Synonyms> (177)
Levonelle, D-Norgestrel, Levonova

>  <Target> (177)
Estrogen/progestogen Receptor

>  <Form> (177)
Free Base

>  <CAS> (177)
797-63-7

>  <URL> (177)
http://www.selleckchem.com/products/Levonorgestrel(Levonelle).html

$$$$
MELOXICAM (meloxicam).cdx
csChFnd80/07312111292D

 23 25  0  0  0  0  0  0  0  0999 V2000
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    2.3243    3.4406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  3 14  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (178)
439

>  <Formula> (178)
C14H13N3O4S2

>  <MolWeight> (178)
351.40072

>  <Cat> (178)
S1734

>  <Name> (178)
Meloxicam (Mobic)

>  <Synonyms> (178)
Metacam, Parocin 

>  <Target> (178)
COX

>  <Form> (178)
Free Base

>  <CAS> (178)
71125-38-7

>  <URL> (178)
http://www.selleckchem.com/products/Meloxicam(Mobic).html

$$$$
Mesna.cdx
csChFnd80/07312111292D

  8  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.6976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
M  END
>  <Mol_ID> (179)
440

>  <Formula> (179)
C2H5NaO3S2

>  <MolWeight> (179)
164.17907

>  <Cat> (179)
S1735

>  <Name> (179)
Mesna (Uromitexan, Mesnex)

>  <Synonyms> (179)
Uromitexan, Mesnex

>  <Target> (179)
Others

>  <Form> (179)
Sodium Salt

>  <CAS> (179)
19767-45-4

>  <URL> (179)
http://www.selleckchem.com/products/Mesna(Uromitexan).html

$$$$
METHOCARBAMOL (methocarbamol).cdx
csChFnd80/07312111292D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (180)
441

>  <Formula> (180)
C11H15NO5

>  <MolWeight> (180)
241.2405

>  <Cat> (180)
S1736

>  <Name> (180)
Methocarbamol (Robaxin)

>  <Synonyms> (180)
Robaxin

>  <Target> (180)
Carbonic Anhydrase

>  <Form> (180)
Free Base

>  <CAS> (180)
532-03-6

>  <URL> (180)
http://www.selleckchem.com/products/Methocarbamol(Robaxin).html

$$$$
Pitavastatin calcium.cdx
csChFnd80/07312111292D

 63 68  0  0  0  0  0  0  0  0999 V2000
   12.5069    5.8382    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.1925   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    9.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    9.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    8.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    8.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   13.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   16.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   17.8076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   12.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2938   11.1190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3939   10.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725   10.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724   11.9483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0935   13.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934   14.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146   15.6518    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721   14.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511   11.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -2.0719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   -2.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   -2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (181)
448

>  <Formula> (181)
C50H46CaF2N2O8

>  <MolWeight> (181)
880.9836464

>  <Cat> (181)
S1759

>  <Name> (181)
Pitavastatin calcium (Livalo)

>  <Synonyms> (181)
Livalo

>  <Target> (181)
HMG-CoA Reductase

>  <Form> (181)
Calcium salt

>  <CAS> (181)
147526-32-7

>  <URL> (181)
http://www.selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
SPECTRACEF (cefditoren pivoxil).cdx
csChFnd80/07312111292D

 42 45  0  0  0  0  0  0  0  0999 V2000
    9.6186    4.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6186    3.0817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8311    2.3817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0435    3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8311    5.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2560    2.3817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0875    4.4786    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    2.2257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  2  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  8  2  0  0  0  0
 11 16  2  0  0  0  0
 15 17  1  0  0  0  0
  2 18  1  1  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 12 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
>  <Mol_ID> (182)
451

>  <Formula> (182)
C25H28N6O7S3

>  <MolWeight> (182)
620.72082

>  <Cat> (182)
S1768

>  <Name> (182)
Cefditoren pivoxil

>  <Synonyms> (182)
Spectracef , Meiact

>  <Target> (182)
5-alpha Reductase 

>  <Form> (182)
Free Base

>  <CAS> (182)
117467-28-4 

>  <URL> (182)
http://www.selleckchem.com/products/Cefditoren-pivoxil.html

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/07312111292D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (183)
455

>  <Formula> (183)
C5H5N5S

>  <MolWeight> (183)
167.1917

>  <Cat> (183)
S1774

>  <Name> (183)
Thioguanine

>  <Synonyms> (183)
6-Thioguanine

>  <Target> (183)
Others

>  <Form> (183)
Free Base

>  <CAS> (183)
154-42-7

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

$$$$
TRIFLURIDINE (trifluridine).cdx
csChFnd80/07312111292D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.7782    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.8709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.1758    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2880    2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    1.1287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1207    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  2  0  0  0  0
  6  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  1  0  0  0
 16 19  1  6  0  0  0
 19 20  1  0  0  0  0
 13  3  1  6  0  0  0
M  END
>  <Mol_ID> (184)
458

>  <Formula> (184)
C10H11F3N2O5

>  <MolWeight> (184)
296.1999496

>  <Cat> (184)
S1778

>  <Name> (184)
Trifluridine (Viroptic)

>  <Synonyms> (184)
Viroptic, Trifluorothymidine

>  <Target> (184)
NULL

>  <Form> (184)
Free Base

>  <CAS> (184)
70-00-8

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

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/07312111292D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7390    7.6619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3867    7.2996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3134    5.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    5.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5015    6.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2390    8.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    6.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    8.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    4.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    1.7099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    2.3376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    3.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  5  7  1  1  0  0  0
  2  8  1  6  0  0  0
  4  9  1  6  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (185)
459

>  <Formula> (185)
C8H12N4O5

>  <MolWeight> (185)
244.20468

>  <Cat> (185)
S1782

>  <Name> (185)
Azacitidine (Vidaza)

>  <Synonyms> (185)
5-azacytidine, Mylosar, Ladakamycin 

>  <Target> (185)
DNA/RNA Synthesis

>  <Form> (185)
Free Base

>  <CAS> (185)
320-67-2

>  <URL> (185)
http://www.selleckchem.com/products/Azacitidine(Vidaza).html

$$$$
VUMON (teniposide).cdx
csChFnd80/07312111292D

 47 54  0  0  0  0  0  0  0  0999 V2000
   10.6902    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4777    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6902    4.1903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9026    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1108    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1108    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5357    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5357    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4373    3.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0068    2.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3326    1.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6801    3.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8488    6.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6364    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6364    4.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8488    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0613    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.7903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6364    2.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.7004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1554    9.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5860   10.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1937   10.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  9  1  0  0  0  0
 24 25  2  0  0  0  0
  9 26  1  6  0  0  0
  7 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 30 34  1  6  0  0  0
 28 27  1  6  0  0  0
 29 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 39  1  6  0  0  0
 37 40  1  1  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 40  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47  6  1  0  0  0  0
 31 36  1  1  0  0  0
M  END
>  <Mol_ID> (186)
461

>  <Formula> (186)
C32H32O13S

>  <MolWeight> (186)
656.65368

>  <Cat> (186)
S1787

>  <Name> (186)
Teniposide (Vumon)

>  <Synonyms> (186)
Vumon, VM-26, Vehem, NSC 122819 

>  <Target> (186)
Topoisomerase

>  <Form> (186)
Free Base

>  <CAS> (186)
29767-20-2

>  <URL> (186)
http://www.selleckchem.com/products/Teniposide(Vumon).html

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/07312111292D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
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 13 14  2  0  0  0  0
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 16 17  1  0  0  0  0
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 15 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 27 30  1  1  0  0  0
 23 31  1  1  0  0  0
  5 32  1  1  0  0  0
M  END
>  <Mol_ID> (187)
463

>  <Formula> (187)
C25H38O5

>  <MolWeight> (187)
418.56622

>  <Cat> (187)
S1792

>  <Name> (187)
Simvastatin (Zocor)

>  <Synonyms> (187)
Simlup, Simcard, Simvacor, Simvoget, Zorced 

>  <Target> (187)
HMG-CoA Reductase

>  <Form> (187)
Free Base

>  <CAS> (187)
79902-63-9

>  <URL> (187)
http://www.selleckchem.com/products/Simvastatin(Zocor).html

$$$$
Acipimox.cdx
csChFnd80/07312111292D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (188)
468

>  <Formula> (188)
C6H6N2O3

>  <MolWeight> (188)
154.12344

>  <Cat> (188)
S1806

>  <Name> (188)
Acipimox 

>  <Synonyms> (188)
K-9321, Olbemox, Olbetam

>  <Target> (188)
Others

>  <Form> (188)
Free Base

>  <CAS> (188)
51037-30-0

>  <URL> (188)
http://www.selleckchem.com/products/Acipimox.html

$$$$
CAPITROL (chloroxine).cdx
csChFnd80/07312111292D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  5 11  1  0  0  0  0
  2 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (189)
475

>  <Formula> (189)
C9H5Cl2NO

>  <MolWeight> (189)
214.0481

>  <Cat> (189)
S1839

>  <Name> (189)
Chloroxine

>  <Synonyms> (189)
Capitrol

>  <Target> (189)
Antifection

>  <Form> (189)
Free Base

>  <CAS> (189)
773-76-2

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

$$$$
cimetidine.cdx
csChFnd80/07312111292D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.8200    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0276    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4276    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
>  <Mol_ID> (190)
478

>  <Formula> (190)
C10H16N6S

>  <MolWeight> (190)
252.33924

>  <Cat> (190)
S1845

>  <Name> (190)
Cimetidine (Tagamet)

>  <Synonyms> (190)
Tagamet, SKF-92334, Tratul, Tametin, Dyspamet, Acinil 

>  <Target> (190)
NULL

>  <Form> (190)
Free Base

>  <CAS> (190)
51481-61-9

>  <URL> (190)
http://www.selleckchem.com/products/Cimetidine(Tagamet).html

$$$$
Nefiracetam.cdx
csChFnd80/07312111292D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6719    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    2.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5921    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17  2  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (191)
490

>  <Formula> (191)
C14H18N2O2

>  <MolWeight> (191)
246.30492

>  <Cat> (191)
S1969

>  <Name> (191)
Nefiracetam (Translon)

>  <Synonyms> (191)
DM 9384, Translon, DZL-221

>  <Target> (191)
GABA Receptor

>  <Form> (191)
Free Base

>  <CAS> (191)
77191-36-7

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

$$$$
Nicorandil.cdx
csChFnd80/07312111292D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.9035    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (192)
491

>  <Formula> (192)
C8H9N3O4

>  <MolWeight> (192)
211.17476

>  <Cat> (192)
S1971

>  <Name> (192)
Nicorandil (Ikorel)

>  <Synonyms> (192)
SG-75

>  <Target> (192)
Potassium Channel

>  <Form> (192)
Free Base

>  <CAS> (192)
65141-46-0

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

$$$$
PAMINE (methscopolamine bromide).cdx
csChFnd80/07312111292D

 28 30  0  0  0  0  0  0  0  0999 V2000
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    2.8713    6.0431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.1568    5.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    4.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528    4.5934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1929    5.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    8.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2892    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0810    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10  3  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  6  0  0  0
  3 14  1  6  0  0  0
  2 15  1  1  0  0  0
  5 16  1  6  0  0  0
  9 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 21  1  0  0  0  0
M  END
>  <Mol_ID> (193)
494

>  <Formula> (193)
C18H24BrNO4

>  <MolWeight> (193)
398.29146

>  <Cat> (193)
S1978

>  <Name> (193)
Methscopolamine (Pamine)

>  <Synonyms> (193)
N/A 

>  <Target> (193)
AChR

>  <Form> (193)
quaternary-N bromide salt

>  <CAS> (193)
155-41-9

>  <URL> (193)
http://www.selleckchem.com/products/Methscopolamine-bromide(Pamine).html

$$$$
pyrimethamine.cdx
csChFnd80/07312111292D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (194)
499

>  <Formula> (194)
C12H13ClN4

>  <MolWeight> (194)
248.71142

>  <Cat> (194)
S2006

>  <Name> (194)
Pyrimethamine

>  <Synonyms> (194)
Daraprim

>  <Target> (194)
NULL

>  <Form> (194)
Free Base

>  <CAS> (194)
58-14-0

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

$$$$
Tanshinone I.cdx
csChFnd80/07312111292D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    0.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
  6 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (195)
508

>  <Formula> (195)
C18H12O3

>  <MolWeight> (195)
276.28608

>  <Cat> (195)
S2364

>  <Name> (195)
Tanshinone I

>  <Synonyms> (195)
N/A

>  <Target> (195)
Others

>  <Form> (195)
Free Base

>  <CAS> (195)
568-73-0

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

$$$$
Tetrahydropapaverine hydrochloride.cdx
csChFnd80/07312111292D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    1.1618    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (196)
510

>  <Formula> (196)
C20H26ClNO4

>  <MolWeight> (196)
379.87774

>  <Cat> (196)
S2367

>  <Name> (196)
Tetrahydropapaverine hydrochloride

>  <Synonyms> (196)
N/A

>  <Target> (196)
Hydroxylase

>  <Form> (196)
Hydrochloride

>  <CAS> (196)
1654280

>  <URL> (196)
http://www.selleckchem.com/products/Tetrahydropapaverine-hydrochloride.html

$$$$
Biochanin A.cdx
csChFnd80/07312111292D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (197)
519

>  <Formula> (197)
C16H12O5

>  <MolWeight> (197)
284.26348

>  <Cat> (197)
S2377

>  <Name> (197)
Biochanin A (4-Methylgenistein)

>  <Synonyms> (197)
4-Methylgenistein

>  <Target> (197)
FAAH

>  <Form> (197)
Free Base

>  <CAS> (197)
491-80-5

>  <URL> (197)
http://www.selleckchem.com/products/Biochanin-A(4-Methylgenistein).html

$$$$
Butylscopolamine bromide.cdx
csChFnd80/07312111292D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.5396    6.5698    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    8.4722    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4722    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8970    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8970    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0999    5.4760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7970    4.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3953    6.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6783    6.7887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0999    8.2398    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.9638    6.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    4.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6783    7.7616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6243   12.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  3  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
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 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
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 19  8  1  6  0  0  0
 14 20  1  6  0  0  0
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 10 24  1  1  0  0  0
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 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <Mol_ID> (198)
520

>  <Formula> (198)
C21H30BrNO4

>  <MolWeight> (198)
440.3712

>  <Cat> (198)
S2378

>  <Name> (198)
Butylscopolamine bromide (Scopolamine butylb

>  <Synonyms> (198)
Scopolamine butylbromide, Butylhyoscine

>  <Target> (198)
Others

>  <Form> (198)
Bromide

>  <CAS> (198)
149-64-4

>  <URL> (198)
http://www.selleckchem.com/products/Butylscopolamine-bromide(Scopolamine-butylbromide).html

$$$$
Gastrodin.cdx
csChFnd80/07312111292D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  6  8  1  1  0  0  0
  2  9  1  1  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 18  1  6  0  0  0
  3 19  1  6  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (199)
524

>  <Formula> (199)
C13H18O7

>  <MolWeight> (199)
286.27782

>  <Cat> (199)
S2383

>  <Name> (199)
Gastrodin (Gastrodine)

>  <Synonyms> (199)
Gastrodine

>  <Target> (199)
Others

>  <Form> (199)
Free Base

>  <CAS> (199)
62499-27-8 

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

$$$$
Indirubin.cdx
csChFnd80/07312111292D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    5.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    7.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    8.1635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    7.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    3.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    4.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    4.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
M  END
>  <Mol_ID> (200)
527

>  <Formula> (200)
C16H10N2O2

>  <MolWeight> (200)
262.2628

>  <Cat> (200)
S2386

>  <Name> (200)
Indirubin

>  <Synonyms> (200)
N/A

>  <Target> (200)
GSK-3

>  <Form> (200)
Free Base

>  <CAS> (200)
479-41-4 

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

$$$$

csChFnd80/07312111292D

 46 51  0  0  0  0  0  0  0  0999 V2000
    2.2778    9.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    7.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    7.2620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7027    7.9620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7027    9.3620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4903   10.0620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1276    7.9620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1276    9.3620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9152   10.0620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3132    7.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7132    7.0578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7027   10.7620    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9069    8.7349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069    6.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1878    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5879    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3400   10.0620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3400   11.4620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9152   11.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7090   11.4328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7090    7.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5525    9.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1234   10.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3486   12.8571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7016   12.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016   12.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   11.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778   12.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382    6.8391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8276    6.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0840    8.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5424    7.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    9.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   10.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5632    3.0474    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
  5 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  6  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  0  0  0  0
  9 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  7 32  1  0  0  0  0
 28 33  1  6  0  0  0
  9 34  1  1  0  0  0
 29 35  1  1  0  0  0
 31 36  1  1  0  0  0
 36 37  1  0  0  0  0
  6 38  1  6  0  0  0
 38 39  1  0  0  0  0
  4 40  1  1  0  0  0
  7 41  1  1  0  0  0
  8 42  1  1  0  0  0
 33 43  1  0  0  0  0
 13 44  1  0  0  0  0
 44 45  1  0  0  0  0
 11 12  1  6  0  0  0
M  END
>  <Mol_ID> (201)
528

>  <Formula> (201)
C32H45BrN2O8

>  <MolWeight> (201)
665.6123

>  <Cat> (201)
S2387

>  <Name> (201)
Lappaconite Hydrobromide

>  <Synonyms> (201)
N/A

>  <Target> (201)
Others

>  <Form> (201)
Hydrobromide

>  <CAS> (201)
97792-45-5 

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

$$$$
L-carnitine.cdx
csChFnd80/07312111292D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  6  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
M  END
>  <Mol_ID> (202)
529

>  <Formula> (202)
C7H15NO3

>  <MolWeight> (202)
161.1989

>  <Cat> (202)
S2388

>  <Name> (202)
L-carnitine (Levocarnitine)

>  <Synonyms> (202)
Levocarnitine, Carnitor, vitamin BT, Karnitin

>  <Target> (202)
Others

>  <Form> (202)
quaternary-N  salt

>  <CAS> (202)
541-15-1

>  <URL> (202)
http://www.selleckchem.com/products/L-carnitine(Levocarnitine).html

$$$$
Polydatin.cdx
csChFnd80/07312111292D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
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M  END
>  <Mol_ID> (203)
531

>  <Formula> (203)
C20H22O8

>  <MolWeight> (203)
390.38388

>  <Cat> (203)
S2390

>  <Name> (203)
Polydatin(Piceid)

>  <Synonyms> (203)
Piceid, 3,4,5-Tsg, 3,4,5-Trihydroxystilbene-3-beta-monoglucoside 

>  <Target> (203)
Phospholipase (e.g. PLA)

>  <Form> (203)
Free Base

>  <CAS> (203)
65914-17-2

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

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542

>  <Formula> (204)
C30H29N5O5

>  <MolWeight> (204)
539.58176

>  <Cat> (204)
S2747

>  <Name> (204)
AMG458

>  <Synonyms> (204)
N/A

>  <Target> (204)
c-Met

>  <Form> (204)
Free Base

>  <CAS> (204)
913376-83-7 

>  <URL> (204)
http://www.selleckchem.com/products/amg458.html

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PHA-848125.cdx
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>  <Mol_ID> (205)
545

>  <Formula> (205)
C25H32N8O

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>  <Cat> (205)
S2751

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PHA-848125

>  <Synonyms> (205)
N/A

>  <Target> (205)
CDK

>  <Form> (205)
Free Base

>  <CAS> (205)
802539-81-7

>  <URL> (205)
http://www.selleckchem.com/products/pha-848125.html

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>  <Formula> (206)
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>  <Synonyms> (206)
N/A

>  <Target> (206)
HSP

>  <Form> (206)
Free Base

>  <CAS> (206)
912999-49-6

>  <URL> (206)
http://www.selleckchem.com/products/at13387.html

$$$$
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M  END
>  <Mol_ID> (211)
554

>  <Formula> (211)
C17H16BrFN6O4

>  <MolWeight> (211)
467.2491432

>  <Cat> (211)
S1158

>  <Name> (211)
MK-8245

>  <Synonyms> (211)
N/A

>  <Target> (211)
Dehydrogenase

>  <Form> (211)
Free Base

>  <CAS> (211)
1030612-90-8

>  <URL> (211)
http://www.selleckchem.com/products/mk-8245.html

$$$$
NVP-BGT226.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (212)
555

>  <Formula> (212)
C32H29F3N6O6

>  <MolWeight> (212)
650.6044696

>  <Cat> (212)
S2749

>  <Name> (212)
NVP-BGT226

>  <Synonyms> (212)
N/A 

>  <Target> (212)
PI3K, mTOR

>  <Form> (212)
Maleate

>  <CAS> (212)
1245537-68-1

>  <URL> (212)
http://www.selleckchem.com/products/nvp-bgt226.html

$$$$
YM201636.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (213)
557

>  <Formula> (213)
C25H21N7O3

>  <MolWeight> (213)
467.47934

>  <Cat> (213)
S1219

>  <Name> (213)
YM201636

>  <Synonyms> (213)
N/A

>  <Target> (213)
PI3K 

>  <Form> (213)
Free Base

>  <CAS> (213)
371942-69-7

>  <URL> (213)
http://www.selleckchem.com/products/ym201636.html

$$$$
KW-2478.cdx
csChFnd80/07312111292D

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905854-02-6

>  <URL> (215)
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702674-56-4

>  <URL> (216)
http://www.selleckchem.com/products/bx-912.html

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847499-27-8

>  <URL> (217)
http://www.selleckchem.com/products/cep-18770.html

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CETP 

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Free Base

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211513-37-0

>  <URL> (219)
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RG108

>  <Synonyms> (220)
N/A 

>  <Target> (220)
Transferases

>  <Form> (220)
Free Base

>  <CAS> (220)
48208-26-0

>  <URL> (220)
http://www.selleckchem.com/products/rg108.html

$$$$
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>  <Synonyms> (221)
N/A

>  <Target> (221)
HDAC, PI3K

>  <Form> (221)
Free Base

>  <CAS> (221)
1339928-25-4

>  <URL> (221)
http://www.selleckchem.com/products/cudc-907.html

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AST-1306

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N/A

>  <Target> (222)
EGFR

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Mesylate

>  <CAS> (222)
1050500-29-2

>  <URL> (222)
http://www.selleckchem.com/products/ast-1306.html

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CDK

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Free Base

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582315-72-8

>  <URL> (223)
http://www.selleckchem.com/products/bms-265246.html

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SB-505124

>  <Synonyms> (224)
N/A 

>  <Target> (224)
TGF-beta/Smad 

>  <Form> (224)
Free Base

>  <CAS> (224)
694433-59-5

>  <URL> (224)
http://www.selleckchem.com/products/sb-505124.html

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c-Met, FGFR, PDGFR

>  <Form> (225)
Free Base

>  <CAS> (225)
917879-39-1

>  <URL> (225)
http://www.selleckchem.com/products/mk-2461.html

$$$$
Nocodazole.cdx
csChFnd80/07312111292D

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>  <Form> (226)
Free Base

>  <CAS> (226)
31430-18-9

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

$$$$
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>  <Mol_ID> (231)
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A-803467

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N/A 

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Sodium Channel 

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Free Base

>  <CAS> (231)
944261-79-4

>  <URL> (231)
http://www.selleckchem.com/products/a-803467.html

$$$$
Istradefylline (KW-6002).cdx
csChFnd80/07312111292D

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>  <Mol_ID> (232)
591

>  <Formula> (232)
C20H24N4O4

>  <MolWeight> (232)
384.42896

>  <Cat> (232)
S2790

>  <Name> (232)
Istradefylline (KW-6002)

>  <Synonyms> (232)
N/A

>  <Target> (232)
Adenosine Receptor

>  <Form> (232)
Free Base

>  <CAS> (232)
155270-99-8

>  <URL> (232)
http://www.selleckchem.com/products/istradefylline-kw-6002.html

$$$$
Torcetrapib.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (233)
592

>  <Formula> (233)
C26H25F9N2O4

>  <MolWeight> (233)
600.4733288

>  <Cat> (233)
S2792

>  <Name> (233)
Torcetrapib (CP-529414)

>  <Synonyms> (233)
N/A 

>  <Target> (233)
CETP

>  <Form> (233)
Free Base

>  <CAS> (233)
262352-17-0

>  <URL> (233)
http://www.selleckchem.com/products/torcetrapib-cp-529414.html

$$$$
WP1066.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (234)
593

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C17H14BrN3O

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S2796

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WP1066

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N/A

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JAK 

>  <Form> (234)
Free Base

>  <CAS> (234)
857064-38-1

>  <URL> (234)
http://www.selleckchem.com/products/wp1066.html

$$$$
Ciclopirox ethanolamine.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (235)
594

>  <Formula> (235)
C14H24N2O3

>  <MolWeight> (235)
268.35196

>  <Cat> (235)
S3019

>  <Name> (235)
Ciclopirox ethanolamine

>  <Synonyms> (235)
N/A

>  <Target> (235)
ATPase

>  <Form> (235)
Ethanolamine

>  <CAS> (235)
41621-49-2

>  <URL> (235)
http://www.selleckchem.com/products/ciclopirox-ethanolamine.html

$$$$
Cabazitaxel.cdx
csChFnd80/07312111292D

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Microtubule Associated

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Free Base

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183133-96-2

>  <URL> (236)
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$$$$
Lonafarnib.cdx
csChFnd80/07312111292D

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193275-84-2

>  <URL> (237)
http://www.selleckchem.com/products/lonafarnib-sch66336.html

$$$$
Bindarit.cdx
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>  <Target> (238)
Others

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>  <CAS> (238)
130641-38-2

>  <URL> (238)
http://www.selleckchem.com/products/bindarit.html

$$$$
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608

>  <Formula> (239)
C26H32N2O

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388.54508

>  <Cat> (239)
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>  <Name> (239)
Galeterone (TOK-001)

>  <Synonyms> (239)
VN124-1 

>  <Target> (239)
Androgen Receptor, P450

>  <Form> (239)
Free Base

>  <CAS> (239)
851983-85-2

>  <URL> (239)
http://www.selleckchem.com/products/galeterone-tok-001.html

$$$$
Aminoglutethimide .cdx
csChFnd80/07312111292D

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>  <Mol_ID> (240)
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C13H16N2O2

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Aminoglutethimide (Cytadren)

>  <Synonyms> (240)
N/A

>  <Target> (240)
Aromatase

>  <Form> (240)
Free Base

>  <CAS> (240)
125-84-8

>  <URL> (240)
http://www.selleckchem.com/products/Aminoglutethimide(Cytadren).html

$$$$
AZD4547.cdx
csChFnd80/07312111292D

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612

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C26H33N5O3

>  <MolWeight> (241)
463.57192

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AZD4547

>  <Synonyms> (241)
N/A 

>  <Target> (241)
FGFR

>  <Form> (241)
Free Base

>  <CAS> (241)
1035270-39-3

>  <URL> (241)
http://www.selleckchem.com/products/azd4547.html

$$$$
GDC-0068.cdx
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C24H32ClN5O2

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Ipatasertib (GDC-0068)

>  <Synonyms> (242)
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>  <Target> (242)
Akt 

>  <Form> (242)
Free Base

>  <CAS> (242)
1001264-89-6

>  <URL> (242)
http://www.selleckchem.com/products/gdc-0068.html

$$$$
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1217486-61-7

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http://www.selleckchem.com/products/byl719.html

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JAK

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1257704-57-6

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S3035

>  <Name> (247)
Daunorubicin HCl (Daunomycin HCl)

>  <Synonyms> (247)
N/A 

>  <Target> (247)
Telomerase

>  <Form> (247)
Hydrochloride

>  <CAS> (247)
23541-50-6

>  <URL> (247)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
NVP-TAE226.cdx
csChFnd80/07312111292D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (248)
624

>  <Formula> (248)
C23H25ClN6O3

>  <MolWeight> (248)
468.936

>  <Cat> (248)
S2820

>  <Name> (248)
NVP-TAE226

>  <Synonyms> (248)
N/A 

>  <Target> (248)
FAK

>  <Form> (248)
Free Base

>  <CAS> (248)
761437-28-9

>  <URL> (248)
http://www.selleckchem.com/products/nvp-tae226.html

$$$$
Salidroside.cdx
csChFnd80/07312111292D

 21 22  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (249)
629

>  <Formula> (249)
C14H20O7

>  <MolWeight> (249)
300.3044

>  <Cat> (249)
S2396

>  <Name> (249)
Salidroside (Rhodioloside)

>  <Synonyms> (249)
Rhodioloside

>  <Target> (249)
Others

>  <Form> (249)
Free Base

>  <CAS> (249)
10338-51-9

>  <URL> (249)
http://www.selleckchem.com/products/Salidroside-Rhodioloside.html

$$$$
Palmatine hydrochloride.cdx
csChFnd80/07312111292D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (250)
630

>  <Formula> (250)
C21H22ClNO4

>  <MolWeight> (250)
387.85668

>  <Cat> (250)
S2397

>  <Name> (250)
Palmatine chloride

>  <Synonyms> (250)
Palmatine hydrochloride

>  <Target> (250)
Others

>  <Form> (250)
Chloride

>  <CAS> (250)
10605-02-4

>  <URL> (250)
http://www.selleckchem.com/products/Palmatine-chloride.html

$$$$
ATACAND (candesartan cilexetil).cdx
csChFnd80/07312111292D

 45 50  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (251)
633

>  <Formula> (251)
C33H34N6O6

>  <MolWeight> (251)
610.65966

>  <Cat> (251)
S2037

>  <Name> (251)
Candesartan cilexetil (Atacand)

>  <Synonyms> (251)
Atacand, Amias, Blopress, Ratacand, TCV 116, TCY 116 

>  <Target> (251)
RAAS

>  <Form> (251)
Free Base

>  <CAS> (251)
145040-37-5

>  <URL> (251)
http://www.selleckchem.com/products/Candesartan-cilexetil-Atacand.html

$$$$
AZD8330.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (252)
642

>  <Formula> (252)
C16H17FIN3O4

>  <MolWeight> (252)
461.2267532

>  <Cat> (252)
S2134

>  <Name> (252)
AZD8330

>  <Synonyms> (252)
N/A 

>  <Target> (252)
MEK

>  <Form> (252)
Free Base

>  <CAS> (252)
869357-68-6

>  <URL> (252)
http://www.selleckchem.com/products/AZD8330(ARRY-424704).html

$$$$
Dexamethasone acetate.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (253)
644

>  <Formula> (253)
C24H31FO6

>  <MolWeight> (253)
434.4977432

>  <Cat> (253)
S3124

>  <Name> (253)
Dexamethasone acetate

>  <Synonyms> (253)
N/A

>  <Target> (253)
IL Receptor,Autophagy

>  <Form> (253)
Free Base

>  <CAS> (253)
1177-87-3

>  <URL> (253)
http://www.selleckchem.com/products/dexamethasone-acetate.html

$$$$
GSK 1292263.cdx
csChFnd80/07312111292D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (254)
648

>  <Formula> (254)
C23H28N4O4S

>  <MolWeight> (254)
456.55782

>  <Cat> (254)
S2149

>  <Name> (254)
GSK1292263

>  <Synonyms> (254)
N/A

>  <Target> (254)
GPR 

>  <Form> (254)
Free Base

>  <CAS> (254)
1032823-75-8

>  <URL> (254)
http://www.selleckchem.com/products/GSK1292263.html

$$$$
Nadifloxacin.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (255)
651

>  <Formula> (255)
C19H21FN2O4

>  <MolWeight> (255)
360.3794432

>  <Cat> (255)
S3105

>  <Name> (255)
Nadifloxacin

>  <Synonyms> (255)
Nadixa 

>  <Target> (255)
Antifection

>  <Form> (255)
Free Base

>  <CAS> (255)
124858-35-1

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

$$$$
LDE225.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (256)
653

>  <Formula> (256)
C26H26F3N3O3

>  <MolWeight> (256)
485.4981496

>  <Cat> (256)
S2151

>  <Name> (256)
LDE225 (NVP-LDE225, Erismodegib)

>  <Synonyms> (256)
N/A 

>  <Target> (256)
Smoothened

>  <Form> (256)
Free Base

>  <CAS> (256)
956697-53-3

>  <URL> (256)
http://www.selleckchem.com/products/LDE225(NVP-LDE225).html

$$$$
KW2449.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (257)
655

>  <Formula> (257)
C20H20N4O

>  <MolWeight> (257)
332.399

>  <Cat> (257)
S2158

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KW 2449

>  <Synonyms> (257)
N/A

>  <Target> (257)
Flt, Bcr-Abl, Aurora Kinase

>  <Form> (257)
Free Base

>  <CAS> (257)
1000669-72-6

>  <URL> (257)
http://www.selleckchem.com/products/KW-2449.html

$$$$

csChFnd80/07312111292D

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>  <Mol_ID> (258)
658

>  <Formula> (258)
C24H30ClN3O5

>  <MolWeight> (258)
475.9651

>  <Cat> (258)
S2170

>  <Name> (258)
ITF2357 (Givinostat)

>  <Synonyms> (258)
N/A 

>  <Target> (258)
HDAC 

>  <Form> (258)
Chloride

>  <CAS> (258)
732302-99-7

>  <URL> (258)
http://www.selleckchem.com/products/ITF2357(Givinostat).html

$$$$
Cyclophosphamide monohydrate.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (259)
660

>  <Formula> (259)
C7H17Cl2N2O3P

>  <MolWeight> (259)
279.101241

>  <Cat> (259)
S2057

>  <Name> (259)
Cyclophosphamide monohydrate

>  <Synonyms> (259)
N/A

>  <Target> (259)
DNA alkylator

>  <Form> (259)
Monohydrate

>  <CAS> (259)
6055-19-2

>  <URL> (259)
http://www.selleckchem.com/products/cyclophosphamide-monohydrate.html

$$$$
AG14361.cdx
csChFnd80/07312111292D

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661

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>  <MolWeight> (260)
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328543-09-5

>  <URL> (260)
http://www.selleckchem.com/products/AG14361.html

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Gandotinib (LY2784544)

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N/A

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JAK 

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Free Base

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1229236-86-5

>  <URL> (261)
http://www.selleckchem.com/products/LY2784544.html

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Ixazomib Citrate (MLN9708)

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N/A

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Proteasome

>  <Form> (262)
Free Base

>  <CAS> (262)
1201902-80-8

>  <URL> (262)
http://www.selleckchem.com/products/MLN9708.html

$$$$
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668

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C31H34Cl2N2O3

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>  <Cat> (263)
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>  <Name> (263)
SB743921 HCl

>  <Synonyms> (263)
N/A

>  <Target> (263)
Kinesin

>  <Form> (263)
Hydrochloride

>  <CAS> (263)
940929-33-9

>  <URL> (263)
http://www.selleckchem.com/products/SB-743921.html

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674

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N/A

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Syk, Flt

>  <Form> (267)
Besylate

>  <CAS> (267)
841290-81-1

>  <URL> (267)
http://www.selleckchem.com/products/R406.html

$$$$
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C24H30N6O2

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CYT997

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N/A

>  <Target> (268)
Microtubule Associated

>  <Form> (268)
Free Base

>  <CAS> (268)
917111-44-5

>  <URL> (268)
http://www.selleckchem.com/products/CYT997.html

$$$$
SGI 1776 free base.cdx
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676

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SGI-1776 free base

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N/A

>  <Target> (269)
Pim

>  <Form> (269)
Free Base

>  <CAS> (269)
1025065-69-3

>  <URL> (269)
http://www.selleckchem.com/products/SGI-1776.html

$$$$
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679

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N/A

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VEGFR, Src, Raf, Bcr-Abl

>  <Form> (270)
Free Base

>  <CAS> (270)
940310-85-0

>  <URL> (270)
http://www.selleckchem.com/products/NVP-BHG712.html

$$$$
OSI 420.cdx
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OSI-420 (Desmethyl Erlotinib)

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EGFR

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Hydrochloride

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183320-51-6

>  <URL> (271)
http://www.selleckchem.com/products/OSI-420-Desmethyl-Erlotinib,CP-473420.html

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Formestane

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Lentaron(R), 17-dione, CGP-32349, NSC 282175 

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Aromatase 

>  <Form> (272)
Free Base

>  <CAS> (272)
566-48-3

>  <URL> (272)
http://www.selleckchem.com/products/Formestane.html

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AZ 960

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N/A

>  <Target> (273)
JAK

>  <Form> (273)
Free Base

>  <CAS> (273)
905586-69-8

>  <URL> (273)
http://www.selleckchem.com/products/AZ-960.html

$$$$
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C25H23F3N4O2

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HER2

>  <Form> (274)
Free Base

>  <CAS> (274)
366017-09-6

>  <URL> (274)
http://www.selleckchem.com/products/Mubritinib-TAK-165.html

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>  <Mol_ID> (275)
686

>  <Formula> (275)
C33H45ClN4O9

>  <MolWeight> (275)
677.1848

>  <Cat> (275)
S2217

>  <Name> (275)
Irinotecan HCl Trihydrate (Campto)

>  <Synonyms> (275)
CPT 11, Camptosar, Campto, Irinotecan 

>  <Target> (275)
Topoisomerase

>  <Form> (275)
HCl & trihydrat

>  <CAS> (275)
136572-09-3

>  <URL> (275)
http://www.selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

$$$$
PP442.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (276)
687

>  <Formula> (276)
C16H16N6O

>  <MolWeight> (276)
308.33784

>  <Cat> (276)
S2218

>  <Name> (276)
Torkinib (PP242)

>  <Synonyms> (276)
TORKinib 

>  <Target> (276)
mTOR

>  <Form> (276)
Free Base

>  <CAS> (276)
1092351-67-1

>  <URL> (276)
http://www.selleckchem.com/products/PP242.html

$$$$
CYT 387.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (277)
688

>  <Formula> (277)
C23H22N6O2

>  <MolWeight> (277)
414.45978

>  <Cat> (277)
S2219

>  <Name> (277)
Momelotinib (CYT387)

>  <Synonyms> (277)
CYT 11387 

>  <Target> (277)
JAK 

>  <Form> (277)
Free Base

>  <CAS> (277)
1056634-68-4

>  <URL> (277)
http://www.selleckchem.com/products/Cyt387.html

$$$$
SB 590885.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (278)
689

>  <Formula> (278)
C27H27N5O2

>  <MolWeight> (278)
453.53558

>  <Cat> (278)
S2220

>  <Name> (278)
SB590885

>  <Synonyms> (278)
GSK2118436 

>  <Target> (278)
Raf

>  <Form> (278)
Free Base

>  <CAS> (278)
405554-55-4 

>  <URL> (278)
http://www.selleckchem.com/products/SB590885.html

$$$$
(+)-Usniacin.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (279)
691

>  <Formula> (279)
C18H16O7

>  <MolWeight> (279)
344.31544

>  <Cat> (279)
S2252

>  <Name> (279)
(+)-Usniacin (D-Usnic acid)

>  <Synonyms> (279)
D-Usnic acid

>  <Target> (279)
Others

>  <Form> (279)
Free Base

>  <CAS> (279)
7562-61-0

>  <URL> (279)
http://www.selleckchem.com/products/(+)-Usniacin(D-Usnic-acid).html

$$$$
PNU200577.cdx
csChFnd80/07312111292D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (280)
703

>  <Formula> (280)
C22H31NO2

>  <MolWeight> (280)
341.48704

>  <Cat> (280)
S2659

>  <Name> (280)
5-hydroxymethyl tolterodine (PNU 200577)

>  <Synonyms> (280)
N/A

>  <Target> (280)
AChR 

>  <Form> (280)
Free Base

>  <CAS> (280)
207679-81-0

>  <URL> (280)
http://www.selleckchem.com/products/5-hydroxymethyl-tolterodine-pnu-200577.html

$$$$
Baicalin.cdx
csChFnd80/07312111292D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (281)
704

>  <Formula> (281)
C21H18O11

>  <MolWeight> (281)
446.36102

>  <Cat> (281)
S2269

>  <Name> (281)
Baicalin

>  <Synonyms> (281)
N/A

>  <Target> (281)
GABA Receptor

>  <Form> (281)
Free Base

>  <CAS> (281)
21967-41-9

>  <URL> (281)
http://www.selleckchem.com/products/Baicalin.html

$$$$
VX 765.cdx
csChFnd80/07312111292D

 35 37  0  0  0  0  0  0  0  0999 V2000
   12.7846    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (282)
706

>  <Formula> (282)
C24H33ClN4O6

>  <MolWeight> (282)
508.99502

>  <Cat> (282)
S2228

>  <Name> (282)
Belnacasan (VX-765)

>  <Synonyms> (282)
N/A

>  <Target> (282)
Caspase

>  <Form> (282)
Free Base

>  <CAS> (282)
273404-37-8

>  <URL> (282)
http://www.selleckchem.com/products/VX-765.html

$$$$
Chlorogenic acid.cdx
csChFnd80/07312111292D

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    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  1  0  0  0
  6 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (283)
711

>  <Formula> (283)
C16H18O9

>  <MolWeight> (283)
354.30872

>  <Cat> (283)
S2280

>  <Name> (283)
Chlorogenic acid

>  <Synonyms> (283)
N/A

>  <Target> (283)
Others

>  <Form> (283)
Free Base

>  <CAS> (283)
327-97-9

>  <URL> (283)
http://www.selleckchem.com/products/Chlorogenic-acid.html

$$$$
Cyclosporin A.cdx
csChFnd80/07312111292D

 85 85  0  0  0  0  0  0  0  0999 V2000
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    6.0664    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.4171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    8.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8540   11.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3663   10.5244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1497   11.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5788   11.2244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5788   12.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   13.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   14.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4116    2.8049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6415    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9867    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7065    5.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 31 32  1  0  0  0  0
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  1 36  1  0  0  0  0
 35 37  1  0  0  0  0
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 54 55  1  0  0  0  0
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 57 58  1  0  0  0  0
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 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
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 29 64  1  6  0  0  0
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 53 66  1  1  0  0  0
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 55 70  2  0  0  0  0
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 67 75  1  0  0  0  0
 67 76  1  0  0  0  0
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M  END
>  <Mol_ID> (284)
716

>  <Formula> (284)
C62H111N11O12

>  <MolWeight> (284)
1202.61124

>  <Cat> (284)
S2286

>  <Name> (284)
Cyclosporin A

>  <Synonyms> (284)
Cyclosporine A

>  <Target> (284)
phosphatase

>  <Form> (284)
Free Base

>  <CAS> (284)
59865-13-3

>  <URL> (284)
http://www.selleckchem.com/products/Cyclosporin-A(Cyclosporine-A).html

$$$$
dihydroartemisinin.cdx
csChFnd80/07312111292D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
  6 15  1  1  0  0  0
  5 16  1  1  0  0  0
 12 17  1  1  0  0  0
  8 18  1  1  0  0  0
  3 19  1  1  0  0  0
  7 20  1  6  0  0  0
 10 21  1  6  0  0  0
  4 22  1  1  0  0  0
 12 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (285)
718

>  <Formula> (285)
C15H24O5

>  <MolWeight> (285)
284.34806

>  <Cat> (285)
S2290

>  <Name> (285)
Dihydroartemisinin (DHA)

>  <Synonyms> (285)
N/A 

>  <Target> (285)
Others

>  <Form> (285)
Free Base

>  <CAS> (285)
71939-50-9

>  <URL> (285)
http://www.selleckchem.com/products/Dihydroartemisinin(DHA).html

$$$$
Enoxolone.cdx
csChFnd80/07312111292D

 38 42  0  0  0  0  0  0  0  0999 V2000
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    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    3.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8977    8.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852   10.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  3 24  1  0  0  0  0
  5 25  1  1  0  0  0
  9 26  1  1  0  0  0
 18 27  1  1  0  0  0
 17 28  1  1  0  0  0
  2 29  1  6  0  0  0
  3 30  1  0  0  0  0
  4 31  1  6  0  0  0
 10 32  1  6  0  0  0
 11 33  1  6  0  0  0
 21 34  1  6  0  0  0
 21 35  1  1  0  0  0
 14 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (286)
721

>  <Formula> (286)
C30H46O4

>  <MolWeight> (286)
470.68384

>  <Cat> (286)
S2296

>  <Name> (286)
Enoxolone (Glycyrrhetin)

>  <Synonyms> (286)
Glycyrrhetin, Uralenic acid 

>  <Target> (286)
Dehydrogenase

>  <Form> (286)
Free Base

>  <CAS> (286)
471-53-4

>  <URL> (286)
http://www.selleckchem.com/products/Enoxolone(Glycyrrhetin).html

$$$$
Hyodeoxycholic acid.cdx
csChFnd80/07312111292D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6101    6.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8183    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0265    6.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8183    9.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  5 18  1  1  0  0  0
  4 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
  2 23  1  6  0  0  0
  7 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 22 27  1  6  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (287)
734

>  <Formula> (287)
C24H40O4

>  <MolWeight> (287)
392.572

>  <Cat> (287)
S2311

>  <Name> (287)
Hyodeoxycholic acid (HDCA)

>  <Synonyms> (287)
3¦Á,6¦Á-Dihydroxy-5¦Â-cholan-24-oic acid, HDCA 

>  <Target> (287)
Others

>  <Form> (287)
Free Base

>  <CAS> (287)
83-49-8

>  <URL> (287)
http://www.selleckchem.com/products/Hyodeoxycholic-acid(HDCA).html

$$$$
Oleanolic Acid.cdx
csChFnd80/07312111292D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 19 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  2 30  1  1  0  0  0
  5 31  1  1  0  0  0
  9 32  1  1  0  0  0
 18 33  1  1  0  0  0
  4 34  1  6  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (288)
751

>  <Formula> (288)
C30H48O3

>  <MolWeight> (288)
456.70032

>  <Cat> (288)
S2334

>  <Name> (288)
Oleanolic Acid (Caryophyllin)

>  <Synonyms> (288)
Caryophyllin, Astrantiagenin C, Giganteumgenin C, Virgaureagenin B 

>  <Target> (288)
Antifection

>  <Form> (288)
Free Base

>  <CAS> (288)
508-02-1

>  <URL> (288)
http://www.selleckchem.com/products/Oleanolic-Acid(Caryophyllin).html

$$$$
Oridonin.cdx
csChFnd80/07312111292D

 28 32  0  0  0  0  0  0  0  0999 V2000
    2.5553    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5553    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7677    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5097    5.6673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1465    5.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    6.8823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9105    8.4019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4641    6.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1677    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062    7.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    3.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5654    1.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    7.8722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    9.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15  9  1  0  0  0  0
  9  7  1  1  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  2  0  0  0  0
 10 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  6  0  0  0
  1 21  1  6  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  5 24  1  1  0  0  0
  6 25  1  1  0  0  0
 25 26  1  0  0  0  0
  7 26  1  1  0  0  0
 12 27  1  6  0  0  0
 13 28  1  6  0  0  0
M  END
>  <Mol_ID> (289)
752

>  <Formula> (289)
C20H28O6

>  <MolWeight> (289)
364.43272

>  <Cat> (289)
S2335

>  <Name> (289)
Oridonin (Isodonol)

>  <Synonyms> (289)
Isodonol

>  <Target> (289)
Others

>  <Form> (289)
Free Base

>  <CAS> (289)
28957-04-2

>  <URL> (289)
http://www.selleckchem.com/products/Oridonin(Isodonol).html

$$$$
Oxymatrine.cdx
csChFnd80/07312111292D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
 11 19  1  1  0  0  0
  5 20  1  6  0  0  0
 10 21  1  6  0  0  0
  6 22  1  6  0  0  0
  4 23  1  0  0  0  0
M  END
>  <Mol_ID> (290)
755

>  <Formula> (290)
C15H24N2O2

>  <MolWeight> (290)
264.36326

>  <Cat> (290)
S2338

>  <Name> (290)
Oxymatrine (Matrine N-oxide)

>  <Synonyms> (290)
Matrine N-oxide, Matrine oxide, Matrine 1beta-oxide 

>  <Target> (290)
Others

>  <Form> (290)
Free Base

>  <CAS> (290)
16837-52-8 

>  <URL> (290)
http://www.selleckchem.com/products/Oxymatrine(Matrine-N-oxide).html

$$$$
Parthenolide.cdx
csChFnd80/07312111292D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  1  0  0  0
  5 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (291)
757

>  <Formula> (291)
C15H20O3

>  <MolWeight> (291)
248.3175

>  <Cat> (291)
S2341

>  <Name> (291)
Parthenolide ((-)-Parthenolide)

>  <Synonyms> (291)
N/A 

>  <Target> (291)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (291)
Free Base

>  <CAS> (291)
20554-84-1

>  <URL> (291)
http://www.selleckchem.com/products/Parthenolide((-)-Parthenolide).html

$$$$
Dihydromyricetin.cdx
csChFnd80/07312111292D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  1  0  0  0
  9 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (292)
767

>  <Formula> (292)
C15H12O8

>  <MolWeight> (292)
320.25098

>  <Cat> (292)
S2399

>  <Name> (292)
Dihydromyricetin (Ampeloptin)

>  <Synonyms> (292)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin 

>  <Target> (292)
Others

>  <Form> (292)
Free Base

>  <CAS> (292)
27200-12-0

>  <URL> (292)
http://www.selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

$$$$
Domperidone.cdx
csChFnd80/07312111292D

 30 34  0  0  0  0  0  0  0  0999 V2000
    5.2260    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6467    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    2.1944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    3.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    4.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4880    4.2920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7670    3.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7037    4.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0037    5.9754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6343    5.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1996    2.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5690    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5058    3.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0731    4.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    4.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5975    6.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8704    2.8503    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  4  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
  6 28  2  0  0  0  0
 23 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (293)
784

>  <Formula> (293)
C22H24ClN5O2

>  <MolWeight> (293)
425.91126

>  <Cat> (293)
S2461

>  <Name> (293)
Domperidone (Motilium)

>  <Synonyms> (293)
Motilium, Motillium, Motinorm, Costi 

>  <Target> (293)
Dopamine Receptor

>  <Form> (293)
Free Base

>  <CAS> (293)
57808-66-9

>  <URL> (293)
http://www.selleckchem.com/products/Domperidone(Motilium).html

$$$$
Famciclovir.cdx
csChFnd80/07312111292D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.5253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    8.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    9.9580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (294)
786

>  <Formula> (294)
C14H19N5O4

>  <MolWeight> (294)
321.33176

>  <Cat> (294)
S2467

>  <Name> (294)
Famciclovir (Famvir)

>  <Synonyms> (294)
Famvir

>  <Target> (294)
Antifection

>  <Form> (294)
Free Base

>  <CAS> (294)
104227-87-4

>  <URL> (294)
http://www.selleckchem.com/products/Famciclovir(Famvir).html

$$$$
Fenbendazole.cdx
csChFnd80/07312111292D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (295)
787

>  <Formula> (295)
C15H13N3O2S

>  <MolWeight> (295)
299.34762

>  <Cat> (295)
S2468

>  <Name> (295)
Fenbendazole (Panacur)

>  <Synonyms> (295)
 Panacur, Safe-Guard

>  <Target> (295)
Antifection

>  <Form> (295)
Free Base

>  <CAS> (295)
43210-67-9

>  <URL> (295)
http://www.selleckchem.com/products/Fenbendazole(Panacur).html

$$$$
Imatinib.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (296)
790

>  <Formula> (296)
C29H31N7O

>  <MolWeight> (296)
493.60274

>  <Cat> (296)
S2475

>  <Name> (296)
Imatinib (STI571) 

>  <Synonyms> (296)
STI571, Glivec

>  <Form> (296)
Free Base

>  <CAS> (296)
152459-95-5

>  <URL> (296)
http://www.selleckchem.com/products/Imatinib(STI571).html

$$$$
PCI-32765.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (297)
795

>  <Formula> (297)
C25H24N6O2

>  <MolWeight> (297)
440.49706

>  <Cat> (297)
S2680

>  <Name> (297)
PCI-32765 (Ibrutinib)

>  <Synonyms> (297)
N/A

>  <Target> (297)
Src

>  <Form> (297)
Free Base

>  <CAS> (297)
936563-96-1

>  <URL> (297)
http://www.selleckchem.com/products/pci-32765.html

$$$$
TAK-901.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (298)
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>  <Formula> (298)
C28H32N4O3S

>  <MolWeight> (298)
504.64368

>  <Cat> (298)
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>  <Name> (298)
TAK-901

>  <Synonyms> (298)
N/A

>  <Target> (298)
Aurora Kinase

>  <Form> (298)
Free Base

>  <CAS> (298)
934541-31-8

>  <URL> (298)
http://www.selleckchem.com/products/tak-901.html

$$$$
TG1012009.cdx
csChFnd80/07312111292D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.8371    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    0.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289    0.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7860    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  2  0  0  0  0
  8 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  8  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (299)
797

>  <Formula> (299)
C26H35N7O2S

>  <MolWeight> (299)
509.6668

>  <Cat> (299)
S2692

>  <Name> (299)
TG101209

>  <Synonyms> (299)
N/A

>  <Target> (299)
Flt, JAK, c-RET

>  <Form> (299)
Free Base

>  <CAS> (299)
936091-14-4

>  <URL> (299)
http://www.selleckchem.com/products/tg101209.html

$$$$
AMG900.cdx
csChFnd80/07312111292D

 37 42  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6703    2.8052    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.0397    2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7397    3.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8029    4.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1272    3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 21  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 23  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 31  2  0  0  0  0
  9 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (300)
799

>  <Formula> (300)
C28H21N7OS

>  <MolWeight> (300)
503.57764

>  <Cat> (300)
S2719

>  <Name> (300)
AMG 900

>  <Synonyms> (300)
N/A

>  <Target> (300)
Aurora Kinase

>  <Form> (300)
Free Base

>  <CAS> (300)
945595-80-2

>  <URL> (300)
http://www.selleckchem.com/products/amg-900.html

$$$$
Mycophenolic acid.cdx
csChFnd80/07312111292D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0495    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
  7 14  2  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (301)
804

>  <Formula> (301)
C17H20O6

>  <MolWeight> (301)
320.3371

>  <Cat> (301)
S2487

>  <Name> (301)
Mycophenolic acid

>  <Synonyms> (301)
Mycophenolate, RS-61443

>  <Target> (301)
Dehydrogenase

>  <Form> (301)
Free Base

>  <CAS> (301)
24280-93-1

>  <URL> (301)
http://www.selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

$$$$
Novobiocin sodium.cdx
csChFnd80/07312111292D

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    9.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1781    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5988    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0166    8.0306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
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>  <Mol_ID> (302)
807

>  <Formula> (302)
C31H35N2NaO11

>  <MolWeight> (302)
634.60617

>  <Cat> (302)
S2492

>  <Name> (302)
Novobiocin sodium (Albamycin)

>  <Synonyms> (302)
Albamycin, Cathomycin

>  <Target> (302)
Topoisomerase

>  <Form> (302)
Sodium Salt

>  <CAS> (302)
1476-53-5

>  <URL> (302)
www.selleckchem.com/products/Novobiocin-sodium(Albamycin).html

$$$$
GSK2126458.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (303)
812

>  <Formula> (303)
C25H17F2N5O3S

>  <MolWeight> (303)
505.4959864

>  <Cat> (303)
S2658

>  <Name> (303)
Omipalisib (GSK2126458, GSK458)

>  <Synonyms> (303)
N/A 

>  <Target> (303)
PI3K, mTOR

>  <Form> (303)
Free Base

>  <CAS> (303)
1086062-66-9 

>  <URL> (303)
http://www.selleckchem.com/products/gsk2126458.html

$$$$
Racecadotril.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (304)
814

>  <Formula> (304)
C21H23NO4S

>  <MolWeight> (304)
385.47662

>  <Cat> (304)
S2503

>  <Name> (304)
Racecadotril (Acetorphan)

>  <Synonyms> (304)
Acetorphan

>  <Target> (304)
Opioid Receptor

>  <Form> (304)
Free Base

>  <CAS> (304)
81110-73-8

>  <URL> (304)
http://www.selleckchem.com/products/Racecadotril(Acetorphan).html

$$$$
Ribavirin.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (305)
815

>  <Formula> (305)
C8H12N4O5

>  <MolWeight> (305)
244.20468

>  <Cat> (305)
S2504

>  <Name> (305)
Ribavirin (Copegus)

>  <Synonyms> (305)
Rebetol, Ribasphere, Vilona, Virazole 

>  <Target> (305)
Antifection

>  <Form> (305)
Free Base

>  <CAS> (305)
36791-04-5

>  <URL> (305)
http://www.selleckchem.com/products/Ribavirin(Copegus).html

$$$$
Maprotiline hydrochloride.cdx
csChFnd80/07312111292D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (306)
823

>  <Formula> (306)
C20H24ClN

>  <MolWeight> (306)
313.86426

>  <Cat> (306)
S2517

>  <Name> (306)
Maprotiline hydrochloride

>  <Synonyms> (306)
Deprilept, Ludiomil, Psymion

>  <Target> (306)
Reuptake inhibitor

>  <Form> (306)
Hydrochloride

>  <CAS> (306)
10347-81-6

>  <URL> (306)
http://www.selleckchem.com/products/Maprotiline-hydrochloride.html

$$$$
Ritodrine hydrochloride.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (307)
833

>  <Formula> (307)
C17H22ClNO3

>  <MolWeight> (307)
323.81448

>  <Cat> (307)
S2533

>  <Name> (307)
Ritodrine hydrochloride (Yutopar)

>  <Synonyms> (307)
DU 21220; Miolene; NSC 291565

>  <Target> (307)
Adrenergic Receptor

>  <Form> (307)
Hydrochloride

>  <CAS> (307)
23239-51-2

>  <URL> (307)
www.selleckchem.com/products/Ritodrine-hydrochloride-Yutopar.html

$$$$
Secnidazole.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (308)
837

>  <Formula> (308)
C7H11N3O3

>  <MolWeight> (308)
185.18054

>  <Cat> (308)
S2537

>  <Name> (308)
Secnidazole (Flagentyl)

>  <Synonyms> (308)
PM 185184, RP 14539, Sindose, Secnil

>  <Target> (308)
Antifection

>  <Form> (308)
Free Base

>  <CAS> (308)
3366-95-8

>  <URL> (308)
http://www.selleckchem.com/products/Secnidazole-Flagentyl.html

$$$$
Toremifene Citrate.cdx
csChFnd80/07312111292D

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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (309)
842

>  <Formula> (309)
C32H36ClNO8

>  <MolWeight> (309)
598.08314

>  <Cat> (309)
S1776

>  <Name> (309)
Toremifene Citrate (Fareston, Acapodene)

>  <Synonyms> (309)
Fareston, Acapodene

>  <Target> (309)
Estrogen/progestogen Receptor

>  <Form> (309)
Citrate 

>  <CAS> (309)
89778-27-8

>  <URL> (309)
www.selleckchem.com/products/Toremifene-Citrate(Fareston).html

$$$$
CAL-1011.cdx
csChFnd80/07312111292D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (310)
843

>  <Formula> (310)
C22H18FN7O

>  <MolWeight> (310)
415.4230232

>  <Cat> (310)
S2226

>  <Name> (310)
CAL-101 (GS-1101)

>  <Synonyms> (310)
CAL101

>  <Target> (310)
PI3K 

>  <Form> (310)
Free Base

>  <CAS> (310)
870281-82-6

>  <URL> (310)
http://www.selleckchem.com/products/CAL-101.html

$$$$
BI 6727.cdx
csChFnd80/07312111292D

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C34H50N8O3

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S2235

>  <Name> (311)
BI6727 (Volasertib)

>  <Synonyms> (311)
N/A 

>  <Target> (311)
PLK 

>  <Form> (311)
Free Base

>  <CAS> (311)
755038-65-4

>  <URL> (311)
http://www.selleckchem.com/products/BI6727-Volasertib.html

$$$$
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csChFnd80/07312111292D

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847

>  <Formula> (312)
C20H16ClN5O3

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409.82574

>  <Cat> (312)
S2231

>  <Name> (312)
Telatinib (BAY 57-9352)

>  <Synonyms> (312)
N/A 

>  <Target> (312)
VEGFR, PDGFR, c-Kit

>  <Form> (312)
Free Base

>  <CAS> (312)
332012-40-5

>  <URL> (312)
http://www.selleckchem.com/products/Telatinib-BAY-57-9352.html

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csChFnd80/07312111292D

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>  <Mol_ID> (313)
854

>  <Formula> (313)
C18H21N5O2S

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371.45664

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S2621

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AZD5438

>  <Synonyms> (313)
N/A 

>  <Target> (313)
CDK

>  <Form> (313)
Free Base

>  <CAS> (313)
602306-29-6 

>  <URL> (313)
http://www.selleckchem.com/products/AZD5438.html

$$$$
OSI-027.cdx
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>  <Mol_ID> (314)
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C21H22N6O3

>  <MolWeight> (314)
406.43778

>  <Cat> (314)
S2624

>  <Name> (314)
OSI-027

>  <Synonyms> (314)
N/A 

>  <Target> (314)
mTOR

>  <Form> (314)
Free Base

>  <CAS> (314)
936890-98-1

>  <URL> (314)
http://www.selleckchem.com/products/OSI027.html

$$$$
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M  END
>  <Mol_ID> (315)
858

>  <Formula> (315)
C17H17N7

>  <MolWeight> (315)
319.36378

>  <Cat> (315)
S2622

>  <Name> (315)
PP-121

>  <Synonyms> (315)
N/A

>  <Target> (315)
DNA-PK, mTOR, PDGF

>  <Form> (315)
Free Base

>  <CAS> (315)
1092788-83-4

>  <URL> (315)
http://www.selleckchem.com/products/PP121.html

$$$$
WP1130.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (316)
861

>  <Formula> (316)
C19H18BrN3O

>  <MolWeight> (316)
384.26972

>  <Cat> (316)
S2243

>  <Name> (316)
Degrasyn (WP1130)

>  <Synonyms> (316)
N/A

>  <Target> (316)
DUB, Bcr-Abl

>  <Form> (316)
Free Base

>  <CAS> (316)
856243-80-6

>  <URL> (316)
http://www.selleckchem.com/products/WP1130.html

$$$$
Clomifene citrate.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (317)
862

>  <Formula> (317)
C32H36ClNO8

>  <MolWeight> (317)
598.08314

>  <Cat> (317)
S2561

>  <Name> (317)
Clomifene citrate (Serophene)

>  <Synonyms> (317)
Clomid, Serophene, Milophene

>  <Target> (317)
Estrogen/progestogen Receptor

>  <Form> (317)
Citrate

>  <CAS> (317)
50-41-9

>  <URL> (317)
http://www.selleckchem.com/products/Clomifene-citrate-Serophene.html

$$$$
BKM-120.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (318)
868

>  <Formula> (318)
C18H21F3N6O2

>  <MolWeight> (318)
410.3935496

>  <Cat> (318)
S2247

>  <Name> (318)
BKM120 (NVP-BKM120)

>  <Synonyms> (318)
N/A 

>  <Target> (318)
PI3K

>  <Form> (318)
Free Base

>  <CAS> (318)
944396-07-0

>  <URL> (318)
http://www.selleckchem.com/products/BKM-120.html

$$$$
CX-4945.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (319)
869

>  <Formula> (319)
C19H12ClN3O2

>  <MolWeight> (319)
349.77048

>  <Cat> (319)
S2248

>  <Name> (319)
cx-4945 (Silmitasertib)

>  <Synonyms> (319)
N/A 

>  <Target> (319)
PKC

>  <Form> (319)
Free Base

>  <CAS> (319)
1009820-21-6

>  <URL> (319)
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hydrochloride

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405911-17-3

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1062159-35-6 

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http://www.selleckchem.com/products/way-600.html

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mTOR

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Free Base

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1144068-46-1

>  <URL> (329)
http://www.selleckchem.com/products/wye-125132.html

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untitled.cdx
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Cathepsin K

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603139-19-1

>  <URL> (330)
http://www.selleckchem.com/products/Odanacatib-(MK0822).html

$$$$
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C23H24FN9O

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>  <Target> (331)
IGF-1R

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1001350-96-4

>  <URL> (331)
http://www.selleckchem.com/products/BMS-754807.html

$$$$
TWS119.cdx
csChFnd80/07312111292D

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902

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C18H14N4O2

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>  <Synonyms> (332)
N/A

>  <Target> (332)
GSK-3

>  <Form> (332)
Free Base

>  <CAS> (332)
601514-19-6

>  <URL> (332)
http://www.selleckchem.com/products/TWS119.html

$$$$
Ginkgolide A.cdx
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906

>  <Formula> (333)
C20H24O9

>  <MolWeight> (333)
408.39916

>  <Cat> (333)
S2026

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Ginkgolide A

>  <Synonyms> (333)
BN52020

>  <Target> (333)
GABA Receptor

>  <Form> (333)
Free Base

>  <CAS> (333)
15291-75-5

>  <URL> (333)
http://www.selleckchem.com/products/ginkgolide-a.html

$$$$
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csChFnd80/07312111292D

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>  <Formula> (334)
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>  <Cat> (334)
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>  <Name> (334)
LY2603618 (IC-83)

>  <Synonyms> (334)
N/A 

>  <Target> (334)
Chk

>  <Form> (334)
Free Base

>  <CAS> (334)
911222-45-2

>  <URL> (334)
http://www.selleckchem.com/products/LY2603618-IC-83.html

$$$$
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Prednisolone acetate (Omnipred)

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Glucocorticoid Receptor

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Free Base

>  <CAS> (335)
52-21-1

>  <URL> (335)
http://www.selleckchem.com/products/Prednisolone-acetate-Omnipred.html

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Free Base

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871700-17-3

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http://www.selleckchem.com/products/gsk1120212-(jtp-74057).html

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780757-88-2

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908115-27-5

>  <URL> (339)
http://www.selleckchem.com/products/pf-04929113.html

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ADL5859 HCl

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N/A 

>  <Target> (340)
Opioid Receptor

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Hydrochloride

>  <CAS> (340)
850173-95-4

>  <URL> (340)
http://www.selleckchem.com/products/ADL-5859.html

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52214-84-3

>  <URL> (341)
http://www.selleckchem.com/products/ciprofibrate.html

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477575-56-7

>  <URL> (342)
http://www.selleckchem.com/products/PHA-665752.html

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IGF-1, ALK

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Free Base

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1116235-97-2

>  <URL> (344)
http://www.selleckchem.com/products/gsk1838705a.html

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244218-51-7

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936091-26-8

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M  END
>  <Mol_ID> (350)
934

>  <Formula> (350)
C15H19N7O3S

>  <MolWeight> (350)
377.42146

>  <Cat> (350)
S2699

>  <Name> (350)
CH5132799

>  <Synonyms> (350)
N/A

>  <Target> (350)
PI3K, mTOR

>  <Form> (350)
Free Base

>  <CAS> (350)
1007207-67-1

>  <URL> (350)
http://www.selleckchem.com/products/ch5132799.html

$$$$
GDC 0980.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (351)
935

>  <Formula> (351)
C23H30N8O3S

>  <MolWeight> (351)
498.6011

>  <Cat> (351)
S2696

>  <Name> (351)
Apitolisib (GDC-0980, RG7422)

>  <Synonyms> (351)
N/A 

>  <Target> (351)
mTOR, PI3K

>  <Form> (351)
Free Base

>  <CAS> (351)
1032754-93-0

>  <URL> (351)
http://www.selleckchem.com/products/GDC-0980-RG7422.html

$$$$
(+,-)-Octopamine hydrochloride.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (352)
943

>  <Formula> (352)
C8H12ClNO2

>  <MolWeight> (352)
189.63938

>  <Cat> (352)
S3188

>  <Name> (352)
(+,-)-Octopamine HCl

>  <Synonyms> (352)
N/A 

>  <Target> (352)
Dopamine Receptor

>  <Form> (352)
HCl

>  <CAS> (352)
770-05-8

>  <URL> (352)
http://www.selleckchem.com/products/octopamine-hcl.html

$$$$
PF299804.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (353)
946

>  <Formula> (353)
C24H25ClFN5O2

>  <MolWeight> (353)
469.9390032

>  <Cat> (353)
S2727

>  <Name> (353)
Dacomitinib (PF299804, PF-00299804)

>  <Synonyms> (353)
N/A

>  <Target> (353)
EGFR

>  <Form> (353)
Free Base

>  <CAS> (353)
1110813-31-4

>  <URL> (353)
http://www.selleckchem.com/products/pf299804.html

$$$$
INK 128.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (354)
948

>  <Formula> (354)
C15H15N7O

>  <MolWeight> (354)
309.3259

>  <Cat> (354)
S2811

>  <Name> (354)
INK 128 (MLN0128)

>  <Synonyms> (354)
N/A 

>  <Target> (354)
mTOR 

>  <Form> (354)
Free Base

>  <CAS> (354)
1224844-38-5

>  <URL> (354)
http://www.selleckchem.com/products/ink128.html

$$$$
SCH727965.cdx
csChFnd80/07312111292D

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CDK

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779353-01-4

>  <URL> (355)
http://www.selleckchem.com/products/dinaciclib-sch727965.html

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Aurora Kinase

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Free Base

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1010085-13-8

>  <URL> (356)
http://www.selleckchem.com/products/mk-5108-vx-689.html

$$$$
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PDGFR

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Free Base

>  <CAS> (357)
670220-88-9

>  <URL> (357)
http://www.selleckchem.com/products/crenolanib-cp-868596.html

$$$$
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153436-53-4

>  <URL> (358)
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$$$$
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    2.4291    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
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 11 13  2  0  0  0  0
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 14 15  2  0  0  0  0
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 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
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 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22  7  1  6  0  0  0
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 23 24  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (359)
960

>  <Formula> (359)
C22H27N5O4

>  <MolWeight> (359)
425.48088

>  <Cat> (359)
S2743

>  <Name> (359)
PF-04691502

>  <Synonyms> (359)
N/A

>  <Target> (359)
mTOR, PI3K, Akt

>  <Form> (359)
Free Base

>  <CAS> (359)
1013101-36-4 

>  <URL> (359)
http://www.selleckchem.com/products/pf-04691502.html

$$$$
Fluticasone propionate.cdx
csChFnd80/07312111292D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6019    7.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    6.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4268    6.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6350    6.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    8.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    8.1278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    7.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    8.1253    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
  7 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 16 27  1  6  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 23 33  1  0  0  0  0
 23 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (360)
965

>  <Formula> (360)
C25H31F3O5S

>  <MolWeight> (360)
500.5708496

>  <Cat> (360)
S1992

>  <Name> (360)
Fluticasone propionate (Flonase, Veramyst)

>  <Synonyms> (360)
N/A 

>  <Target> (360)
Glucocorticoid Receptor

>  <Form> (360)
Free Base

>  <CAS> (360)
80474-14-2

>  <URL> (360)
http://www.selleckchem.com/products/fluticasone-propionate-Flonase-Veramyst.html

$$$$
Clobetasol propionate.cdx
csChFnd80/07312111292D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    8.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2392    5.3326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 16 24  1  1  0  0  0
 14 25  1  6  0  0  0
 17 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 10 31  1  6  0  0  0
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 16 33  1  6  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 36  2  0  0  0  0
M  END
>  <Mol_ID> (361)
990

>  <Formula> (361)
C25H32ClFO5

>  <MolWeight> (361)
466.9699832

>  <Cat> (361)
S2584

>  <Name> (361)
Clobetasol propionate

>  <Synonyms> (361)
N/A

>  <Target> (361)
Glucocorticoid Receptor

>  <Form> (361)
Free Base

>  <CAS> (361)
25122-46-7

>  <URL> (361)
http://www.selleckchem.com/products/clobetasol-propionate.html

$$$$
10-DAB.cdx
csChFnd80/07312111292D

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.2413    9.3431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2413    7.9431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4538    7.2431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6662    7.9431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.4538   10.0431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1538    6.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3662    6.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538   11.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413   10.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0138    8.3041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   10.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514   10.3330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0331    7.2455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.2455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.2455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0204    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0204    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0204    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9787    5.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5580    5.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  4  1  0  0  0  0
  6  9  1  1  0  0  0
  1 10  1  1  0  0  0
  4 11  1  6  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 20 15  1  0  0  0  0
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 17 13  1  0  0  0  0
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 13 25  1  1  0  0  0
 15 26  1  1  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
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 14 30  1  6  0  0  0
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M  END
>  <Mol_ID> (362)
1001

>  <Formula> (362)
C29H36O10

>  <MolWeight> (362)
544.59014

>  <Cat> (362)
S2409

>  <Name> (362)
10-DAB (10-Deacetylbaccatin)

>  <Synonyms> (362)
N/A 

>  <Target> (362)
Others

>  <Form> (362)
Free Base

>  <CAS> (362)
32981-86-5

>  <URL> (362)
http://www.selleckchem.com/products/10-dab-10-deacetylbaccatin.html

$$$$
Cephalomannine.cdx
csChFnd80/07312111292D

 61 66  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    6.1906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    5.4931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    6.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.4931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.5858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6578    5.4931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    8.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    7.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   10.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   11.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3578    4.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7578    4.2806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4578    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7578    6.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3578    6.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    7.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8578    5.4931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5578    6.7055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8578    7.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4578    7.9179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5578    4.2806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9578    4.2806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6578    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9578    6.7055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7602    9.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6554    7.9137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2554    7.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2578    3.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6578    3.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5554    9.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4578   10.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7602   11.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8529   10.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1578    4.2806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8201    6.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3954    2.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1954    2.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5578    1.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5713    0.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9054    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2749    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0625    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8543    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0625    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8543    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6418    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4294    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4294    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6418    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6702    6.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8578    4.0931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  6  0  0  0
  8 13  1  6  0  0  0
 14 10  1  6  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 14  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 28  1  0  0  0  0
 30 35  1  1  0  0  0
 34 36  1  1  0  0  0
 28 37  1  1  0  0  0
 31 38  1  1  0  0  0
 32 39  1  1  0  0  0
 38 39  1  0  0  0  0
 29 40  2  0  0  0  0
 35 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 22 44  1  0  0  0  0
 27 44  1  0  0  0  0
 23 45  1  0  0  0  0
 22 46  1  1  0  0  0
 31 47  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 44 51  1  6  0  0  0
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 52 54  2  0  0  0  0
 53 55  2  0  0  0  0
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 23 60  1  0  0  0  0
 27 61  1  6  0  0  0
M  END
>  <Mol_ID> (363)
1002

>  <Formula> (363)
C45H53NO14

>  <MolWeight> (363)
831.90062

>  <Cat> (363)
S2408

>  <Name> (363)
Cephalomannine

>  <Synonyms> (363)
N/A

>  <Target> (363)
Others

>  <Form> (363)
Free Base

>  <CAS> (363)
71610-00-9

>  <URL> (363)
http://www.selleckchem.com/products/cephalomannine.html

$$$$
Genipin.cdx
csChFnd80/07312111292D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7564    2.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    6.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 16  1  1  0  0  0
  4 17  1  1  0  0  0
  6 18  1  1  0  0  0
M  END
>  <Mol_ID> (364)
1003

>  <Formula> (364)
C11H14O5

>  <MolWeight> (364)
226.22586

>  <Cat> (364)
S2412

>  <Name> (364)
Genipin

>  <Synonyms> (364)
N/A

>  <Target> (364)
Others

>  <Form> (364)
Free Base

>  <CAS> (364)
6902-77-8

>  <URL> (364)
http://www.selleckchem.com/products/genipin.html

$$$$
Cyproterone acetate.cdx
csChFnd80/07312111292D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0995    8.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4225    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  7 18  1  0  0  0  0
  2 19  2  0  0  0  0
  1 20  1  6  0  0  0
  6 20  1  6  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
  5 23  1  1  0  0  0
  9 24  1  1  0  0  0
 12 25  1  1  0  0  0
 17 26  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 17 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (365)
1014

>  <Formula> (365)
C24H29ClO4

>  <MolWeight> (365)
416.93766

>  <Cat> (365)
S2042

>  <Name> (365)
Cyproterone acetate

>  <Synonyms> (365)
N/A

>  <Target> (365)
Androgen Receptor/P450

>  <Form> (365)
Free Base

>  <CAS> (365)
427-51-0

>  <URL> (365)
http://www.selleckchem.com/products/cyproterone-acetate.html

$$$$
Doxifluridine.cdx
csChFnd80/07312111292D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.6637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3571    5.8761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    5.5850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4446    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    6.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    7.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10  5  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
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 14 16  1  6  0  0  0
 13 17  1  6  0  0  0
M  END
>  <Mol_ID> (366)
1016

>  <Formula> (366)
C9H11FN2O5

>  <MolWeight> (366)
246.1924432

>  <Cat> (366)
S2045

>  <Name> (366)
Doxifluridine

>  <Synonyms> (366)
N/A

>  <Target> (366)
Phosphorylase

>  <Form> (366)
Free Base

>  <CAS> (366)
436349

>  <URL> (366)
http://www.selleckchem.com/products/doxifluridine.html

$$$$
Gimeracil.cdx
csChFnd80/07312111292D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (367)
1017

>  <Formula> (367)
C5H4ClNO2

>  <MolWeight> (367)
145.54376

>  <Cat> (367)
S2055

>  <Name> (367)
Gimeracil

>  <Synonyms> (367)
N/A

>  <Target> (367)
Dehydrogenase

>  <Form> (367)
Free Base

>  <CAS> (367)
103766-25-2

>  <URL> (367)
http://www.selleckchem.com/products/gimeracil.html

$$$$
ML133 HCL.cdx
csChFnd80/07312111292D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  1  0  0  0  0
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 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (368)
1020

>  <Formula> (368)
C19H20ClNO

>  <MolWeight> (368)
313.8212

>  <Cat> (368)
S2825

>  <Name> (368)
ML133 HCL

>  <Synonyms> (368)
N/A 

>  <Target> (368)
Potassium Channel

>  <Form> (368)
Hydrochloride

>  <CAS> (368)
1222781-70-5

>  <URL> (368)
http://www.selleckchem.com/products/Ml-133-hcl.html

$$$$
CP 673451.cdx
csChFnd80/07312111292D

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
 11 12  2  0  0  0  0
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 16 11  1  0  0  0  0
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 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
  8 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 23  2  0  0  0  0
 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  0  0  0  0
  3 27  1  0  0  0  0
M  END
>  <Mol_ID> (369)
1021

>  <Formula> (369)
C24H27N5O2

>  <MolWeight> (369)
417.50348

>  <Cat> (369)
S1536

>  <Name> (369)
CP 673451

>  <Synonyms> (369)
CP673451 

>  <Target> (369)
Others

>  <Form> (369)
Free Base

>  <CAS> (369)
343787-29-1

>  <URL> (369)
http://www.selleckchem.com/products/CP-673451.html

$$$$
Dacarbazine.cdx
csChFnd80/07312111292D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 11 13  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (370)
1026

>  <Formula> (370)
C6H10N6O

>  <MolWeight> (370)
182.1832

>  <Cat> (370)
S1221

>  <Name> (370)
Dacarbazine (DTIC-Dome)

>  <Synonyms> (370)
DTIC 

>  <Target> (370)
DNA/RNA Synthesis

>  <Form> (370)
Free Base

>  <CAS> (370)
891986

>  <URL> (370)
http://www.selleckchem.com/products/Dacarbazine.html

$$$$
Tioxolone.cdx
csChFnd80/07312111292D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  1 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (371)
1032

>  <Formula> (371)
C7H4O3S

>  <MolWeight> (371)
168.16986

>  <Cat> (371)
S2603

>  <Name> (371)
Tioxolone

>  <Synonyms> (371)
N/A 

>  <Target> (371)
Carbonic Anhydrase

>  <Form> (371)
Free Base

>  <CAS> (371)
4991-65-5

>  <URL> (371)
http://www.selleckchem.com/products/tioxolone.html

$$$$
PHA.cdx
csChFnd80/07312111292D

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (372)
1034

>  <Formula> (372)
C12H11N3O

>  <MolWeight> (372)
213.23524

>  <Cat> (372)
S2742

>  <Name> (372)
PHA-767491

>  <Synonyms> (372)
N/A 

>  <Target> (372)
CDK

>  <Form> (372)
Free Base

>  <CAS> (372)
845714-00-3

>  <URL> (372)
http://www.selleckchem.com/products/pha-767491.html

$$$$
TPCA-1.cdx
csChFnd80/07312111292D

 19 20  0  0  0  0  0  0  0  0999 V2000
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1173900-33-8

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http://www.selleckchem.com/products/azd6482.html

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Tideglusib.cdx
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N/A 

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GSK-3

>  <Form> (375)
Free Base

>  <CAS> (375)
865854-05-3 

>  <URL> (375)
http://www.selleckchem.com/products/tideglusib.html

$$$$
carfilzomib(PR-171).cdx
csChFnd80/07312111292D

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C40H57N5O7

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Proteasome

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Free Base

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868540-17-4

>  <URL> (376)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

$$$$
Semaxanib.cdx
csChFnd80/07312111292D

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C15H14N2O

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Semaxanib (SU5416)

>  <Synonyms> (377)
N/A 

>  <Target> (377)
VEGFR

>  <Form> (377)
Free Base

>  <CAS> (377)
194413-58-6

>  <URL> (377)
http://www.selleckchem.com/products/semaxanib-su5416.html

$$$$
SAR131675.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (378)
1078

>  <Formula> (378)
C18H22N4O4

>  <MolWeight> (378)
358.39168

>  <Cat> (378)
S2842

>  <Name> (378)
SAR131675

>  <Synonyms> (378)
N/A 

>  <Target> (378)
VEGFR

>  <Form> (378)
Free Base

>  <CAS> (378)
N/A

>  <URL> (378)
http://www.selleckchem.com/products/sar131675.html

$$$$
AM251.cdx
csChFnd80/07312111292D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (379)
1081

>  <Formula> (379)
C22H21Cl2IN4O

>  <MolWeight> (379)
555.23881

>  <Cat> (379)
S2819

>  <Name> (379)
AM251

>  <Synonyms> (379)
N/A 

>  <Target> (379)
Cannabinoid Receptor

>  <Form> (379)
Free Base

>  <CAS> (379)
183232-66-8

>  <URL> (379)
http://www.selleckchem.com/products/am251.html

$$$$
StemRegenin 1.cdx
csChFnd80/07312111292D

 31 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (380)
1082

>  <Formula> (380)
C24H23N5OS

>  <MolWeight> (380)
429.53732

>  <Cat> (380)
S2858

>  <Name> (380)
StemRegenin 1

>  <Synonyms> (380)
N/A 

>  <Target> (380)
AhR

>  <Form> (380)
Free Base

>  <CAS> (380)
1227633-49-9

>  <URL> (380)
http://www.selleckchem.com/products/stemRegenin-1.html

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/07312111292D

 17 18  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (381)
1084

>  <Formula> (381)
C9H12ClN3O4

>  <MolWeight> (381)
261.66228

>  <Cat> (381)
S1973

>  <Name> (381)
Cyclocytidine HCl

>  <Synonyms> (381)
N/A 

>  <Target> (381)
DNA/RNA Synthesis

>  <Form> (381)
Hydrochloride

>  <CAS> (381)
10212-25-6

>  <URL> (381)
http://www.selleckchem.com/products/cyclocytidine-hcl.html

$$$$
E7050.cdx
csChFnd80/07312111292D

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>  <Target> (382)
c-Met, VEGFR

>  <Form> (382)
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>  <CAS> (382)
928037-13-2

>  <URL> (382)
http://www.selleckchem.com/products/golvatinib-e7050.html

$$$$
WHI-P154.cdx
csChFnd80/07312111292D

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>  <Formula> (383)
C16H14BrN3O3

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>  <Name> (383)
WHI-P154

>  <Synonyms> (383)
N/A

>  <Target> (383)
JAK, EGFR

>  <Form> (383)
Free Base

>  <CAS> (383)
211555-04-3

>  <URL> (383)
http://www.selleckchem.com/products/whi-p154.html

$$$$
Forskolin.cdx
csChFnd80/07312111292D

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1094

>  <Formula> (384)
C22H34O7

>  <MolWeight> (384)
410.50116

>  <Cat> (384)
S2449

>  <Name> (384)
Forskolin

>  <Synonyms> (384)
Coleonol

>  <Target> (384)
cAMP

>  <Form> (384)
Free Base

>  <CAS> (384)
66575-29-9

>  <URL> (384)
http://www.selleckchem.com/products/forskolin.html

$$$$
Beclomethasone dipropionate.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (385)
1100

>  <Formula> (385)
C28H37ClO7

>  <MolWeight> (385)
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>  <Cat> (385)
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>  <Name> (385)
Beclomethasone dipropionate 

>  <Synonyms> (385)
Beclometasone dipropionate

>  <Target> (385)
Glucocorticoid Receptor

>  <Form> (385)
Free Base

>  <CAS> (385)
1327543

>  <URL> (385)
http://www.selleckchem.com/products/beclomethasone-dipropionate.html

$$$$
Foscarnet Sodium.cdx
csChFnd80/07312111292D

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  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
M  END
>  <Mol_ID> (386)
1105

>  <Formula> (386)
CNa3O5P

>  <MolWeight> (386)
191.950771

>  <Cat> (386)
S3076

>  <Name> (386)
Foscarnet Sodium

>  <Synonyms> (386)
N/A

>  <Target> (386)
Reverse Transcriptase

>  <Form> (386)
Sodium

>  <CAS> (386)
63585-09-1
63585-09-1

>  <URL> (386)
http://www.selleckchem.com/products/foscarnet-sodium.html

$$$$
Acesulfame potassium.cdx
csChFnd80/07312111292D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.5912    2.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    3.0562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    4.4562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    4.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    6.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    2.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    1.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    0.0000    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (387)
1106

>  <Formula> (387)
C4H5KNO4S

>  <MolWeight> (387)
202.2501

>  <Cat> (387)
S2884

>  <Name> (387)
Acesulfame Potassium 

>  <Synonyms> (387)
N/A

>  <Target> (387)
Others

>  <Form> (387)
Potassium Salt

>  <CAS> (387)
55589-62-3

>  <URL> (387)
http://www.selleckchem.com/products/acesulfame-potassium.html

$$$$
Gambogic acid.cdx
csChFnd80/07312111292D

 46 51  0  0  0  0  0  0  0  0999 V2000
    4.5346    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5362    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    4.2489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7110    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    5.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7110    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    3.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    2.1731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0705    6.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013    0.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    4.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    7.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1048    5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    7.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    9.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475    6.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907    6.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2475    7.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    3.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    8.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    8.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9717    2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3704    3.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4930    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8958    2.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2007    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4818    4.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    4.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    4.5865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    7.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    4.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
 21 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 28 39  1  1  0  0  0
  8 40  2  0  0  0  0
  3  5  1  1  0  0  0
 41 42  1  0  0  0  0
 42  1  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
  3 45  1  0  0  0  0
 45 41  1  0  0  0  0
 42 46  1  6  0  0  0
 10 46  1  6  0  0  0
M  END
>  <Mol_ID> (388)
1109

>  <Formula> (388)
C38H44O8

>  <MolWeight> (388)
628.75116

>  <Cat> (388)
S2448

>  <Name> (388)
Gambogic Acid

>  <Synonyms> (388)
N/A

>  <Target> (388)
Bcl-2,Caspase

>  <Form> (388)
Free Base

>  <CAS> (388)
2752-65-0

>  <URL> (388)
http://www.selleckchem.com/products/gambogic-acid.html

$$$$
VU 0364770.cdx
csChFnd80/07312111292D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (389)
1117

>  <Formula> (389)
C12H9ClN2O

>  <MolWeight> (389)
232.66566

>  <Cat> (389)
S2862

>  <Name> (389)
VU 0364770

>  <Synonyms> (389)
N/A

>  <Target> (389)
GluR

>  <Form> (389)
Free Base

>  <CAS> (389)
61350-00-3

>  <URL> (389)
http://www.selleckchem.com/products/vu-0364770.html

$$$$
IEM 1754 dihydrobroMide.cdx
csChFnd80/07312111292D

 20 20  0  0  0  0  0  0  0  0999 V2000
    8.8488    0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0613    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6364    1.5748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2695    0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4777    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6859    0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8942    1.5748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1024    0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3106    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3106    2.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6106    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0106    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0152    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5231    3.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8754    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8231    2.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4395    1.8350    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
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 17 14  1  0  0  0  0
 16 18  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
>  <Mol_ID> (390)
1119

>  <Formula> (390)
C16H32Br2N2

>  <MolWeight> (390)
412.24668

>  <Cat> (390)
S2860

>  <Name> (390)
IEM 1754 dihydrobroMide

>  <Synonyms> (390)
N/A

>  <Target> (390)
5-HT Receptor

>  <Form> (390)
DihydrobroMide

>  <CAS> (390)
162831-31-4

>  <URL> (390)
http://www.selleckchem.com/products/iem-1754-dihydrobromide.html

$$$$
IKK-16.cdx
csChFnd80/07312111292D

 35 40  0  0  0  0  0  0  0  0999 V2000
   12.9671    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2671    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8671    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1671    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8671    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2671    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7720    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6744    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5793    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4598    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1574    6.0538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5880    7.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6284    8.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8408    7.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10537-47-0

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VEGFR

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Free Base

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690206-97-4

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http://www.selleckchem.com/products/zm-306416.html

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883050-24-6

>  <URL> (398)
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Naltrexone HCl

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N/A

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Opioid Receptor

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HCl

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16676-29-2

>  <URL> (399)
http://www.selleckchem.com/products/naltrexone-hcl.html

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1156

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C20H19N5

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Dapivirine (TMC120)

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N/A

>  <Target> (401)
Reverse Transcriptase

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Free Base

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244767-67-7

>  <URL> (401)
http://www.selleckchem.com/products/dapivirine.html

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1160

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C22H20F3N5O3S

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PF 573228

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N/A

>  <Target> (402)
FAK

>  <Form> (402)
Free Base

>  <CAS> (402)
869288-64-2

>  <URL> (402)
http://www.selleckchem.com/products/pf-573228.html

$$$$
icotinib.cdx
csChFnd80/07312111292D

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BPI-2009H 

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EGFR

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Free Base

>  <CAS> (403)
610798-31-7

>  <URL> (403)
http://www.selleckchem.com/products/icotinib.html

$$$$
TAK 715.cdx
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>  <Mol_ID> (404)
1166

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C24H21N3OS

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p38 MAPK

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Free Base

>  <CAS> (404)
303162-79-0

>  <URL> (404)
http://www.selleckchem.com/products/tak-715.html

$$$$
Felbamate.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (405)
1169

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C11H14N2O4

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Felbamate

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NMDAR

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25451-15-4

>  <URL> (405)
http://www.selleckchem.com/products/Felbamate.html

$$$$
Oxcarbazepine.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (406)
1171

>  <Formula> (406)
C15H12N2O2

>  <MolWeight> (406)
252.26798

>  <Cat> (406)
S1391

>  <Name> (406)
Oxcarbazepine

>  <Synonyms> (406)
Trileptal

>  <Target> (406)
Sodium Channel

>  <Form> (406)
Free Base

>  <CAS> (406)
28721-07-5

>  <URL> (406)
http://www.selleckchem.com/products/Oxcarbazepine.html

$$$$
Linezolid.cdx
csChFnd80/07312111292D

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 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 15 19  2  0  0  0  0
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 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
 21 24  1  0  0  0  0
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 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  2  0  0  0  0
M  END
>  <Mol_ID> (407)
1179

>  <Formula> (407)
C23H23N7O5

>  <MolWeight> (407)
477.47262

>  <Cat> (407)
S1497

>  <Name> (407)
Pralatrexate(Folotyn)

>  <Synonyms> (407)
Folotyn

>  <Target> (407)
DHFR

>  <Form> (407)
Free Base

>  <CAS> (407)
146464-95-1

>  <URL> (407)
http://www.selleckchem.com/products/Pralatrexate(Folotyn).html

$$$$
Diclazuril.cdx
csChFnd80/07312111292D

 26 28  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  2 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  3  0  0  0  0
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 12 19  1  0  0  0  0
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M  END
>  <Mol_ID> (408)
1190

>  <Formula> (408)
C17H9Cl3N4O2

>  <MolWeight> (408)
407.63796

>  <Cat> (408)
S2028

>  <Name> (408)
Diclazuril

>  <Synonyms> (408)
N/A

>  <Target> (408)
Antifection

>  <Form> (408)
Free Base

>  <CAS> (408)
101831-37-2

>  <URL> (408)
http://www.selleckchem.com/products/diclazuril.html

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/07312111292D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
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 10 14  1  1  0  0  0
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 14 16  1  0  0  0  0
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 20 30  1  1  0  0  0
 17 16  1  6  0  0  0
M  END
>  <Mol_ID> (409)
1195

>  <Formula> (409)
C24H36O5

>  <MolWeight> (409)
404.53964

>  <Cat> (409)
S2061

>  <Name> (409)
Lovastatin (Mevacor)

>  <Synonyms> (409)
N/A

>  <Target> (409)
HMG-CoA Reductase

>  <Form> (409)
Free Base

>  <CAS> (409)
75330-75-5

>  <URL> (409)
http://www.selleckchem.com/products/lovastatin-mevacor.html

$$$$
Lafutidine.cdx
csChFnd80/07312111292D

 30 32  0  0  0  0  0  0  0  0999 V2000
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
M  END
>  <Mol_ID> (410)
1198

>  <Formula> (410)
C22H29N3O4S

>  <MolWeight> (410)
431.54836

>  <Cat> (410)
S2065

>  <Name> (410)
Lafutidine

>  <Synonyms> (410)
N/A

>  <Target> (410)
Histamine Receptor

>  <Form> (410)
Free Base

>  <CAS> (410)
118288-08-7

>  <URL> (410)
http://www.selleckchem.com/products/lafutidine.html

$$$$
Famotidine.cdx
csChFnd80/07312111292D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.7354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.4379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.7379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.7379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    3.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.8379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    4.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2247    1.0486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9272    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9871    3.3093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3195    2.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1424    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5347    1.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5730    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  2  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  9 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (411)
1204

>  <Formula> (411)
C8H15N7O2S3

>  <MolWeight> (411)
337.4454

>  <Cat> (411)
S2078

>  <Name> (411)
Famotidine (Pepcid)

>  <Synonyms> (411)
N/A

>  <Target> (411)
Histamine Receptor

>  <Form> (411)
Free Base

>  <CAS> (411)
76824-35-6

>  <URL> (411)
http://www.selleckchem.com/products/famotidine-pepcid.html

$$$$
Bexarotene.cdx
csChFnd80/07312111292D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   10.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5124    5.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  4  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
  5 22  1  0  0  0  0
 13 23  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (412)
1211

>  <Formula> (412)
C24H28O2

>  <MolWeight> (412)
348.47792

>  <Cat> (412)
S2098

>  <Name> (412)
Bexarotene

>  <Synonyms> (412)
N/A

>  <Target> (412)
Retinoid Receptor

>  <Form> (412)
Free Base

>  <CAS> (412)
153559-49-0

>  <URL> (412)
http://www.selleckchem.com/products/bexarotene.html

$$$$

csChFnd80/07312111292D

 60 59  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3936    7.0458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8185    7.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6061    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2434    9.8458    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   26.8807    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2434   11.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0931    9.8458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3055    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  2  0  0  0  0
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 12 13  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 17 18  1  0  0  0  0
 25 26  1  0  0  0  0
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 40 45  2  0  0  0  0
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 46 50  1  0  0  0  0
 52 53  1  0  0  0  0
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 51 52  1  0  0  0  0
 59 60  1  0  0  0  0
 51 59  1  0  0  0  0
 49 51  1  0  0  0  0
 43 46  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (413)
1218

>  <Formula> (413)
C44H76N4O10S2

>  <MolWeight> (413)
885.22504

>  <Cat> (413)
S2118

>  <Name> (413)
Ibutilide fumarate

>  <Synonyms> (413)
N/A

>  <Target> (413)
Sodium Channel

>  <Form> (413)
Fumarate

>  <CAS> (413)
122647-32-9

>  <URL> (413)
http://www.selleckchem.com/products/ibutilide-fumarate.html

$$$$
CAPEX (fluocinolone acetonide).cdx
csChFnd80/07312111292D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (414)
1222

>  <Formula> (414)
C24H30F2O6

>  <MolWeight> (414)
452.4882064

>  <Cat> (414)
S2470

>  <Name> (414)
Fluocinolone acetonide (Flucort-N)

>  <Synonyms> (414)
Flucort-N

>  <Target> (414)
Glucocorticoid Receptor

>  <Form> (414)
Free Base

>  <CAS> (414)
67-73-2

>  <URL> (414)
http://www.selleckchem.com/products/Fluocinolone-acetonide(Flucort-N).html

$$$$
Pazopanib.cdx
csChFnd80/07312111292D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (415)
1233

>  <Formula> (415)
C21H23N7O2S

>  <MolWeight> (415)
437.51802

>  <Cat> (415)
S3012

>  <Name> (415)
Pazopanib

>  <Synonyms> (415)
N/A

>  <Target> (415)
VEGFR

>  <Form> (415)
Free Base

>  <CAS> (415)
444731-52-6

>  <URL> (415)
http://www.selleckchem.com/products/pazopanib.html

$$$$
aspirin.cdx
csChFnd80/07312111292D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (416)
1235

>  <Formula> (416)
C9H8O4

>  <MolWeight> (416)
180.15742

>  <Cat> (416)
S3017

>  <Name> (416)
Aspirin (Acetylsalicylic acid)

>  <Synonyms> (416)
N/A

>  <Target> (416)
COX

>  <Form> (416)
Free Base

>  <CAS> (416)
50-78-2

>  <URL> (416)
http://www.selleckchem.com/products/aspirin-acetylsalicylic-acid.html

$$$$
Proparacaine hydrochloride.cdx
csChFnd80/07312111292D

 22 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (417)
1239

>  <Formula> (417)
C16H27ClN2O3

>  <MolWeight> (417)
330.85018

>  <Cat> (417)
S1828

>  <Name> (417)
Proparacaine HCl

>  <Synonyms> (417)
N/A

>  <Target> (417)
Sodium Channel

>  <Form> (417)
Hydrochloride

>  <CAS> (417)
1452000

>  <URL> (417)
http://www.selleckchem.com/products/proparacaine-hcl.html

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/07312111292D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (418)
1240

>  <Formula> (418)
C18H14N4O5S

>  <MolWeight> (418)
398.39256

>  <Cat> (418)
S1576

>  <Name> (418)
Sulfasalazine (Azulfidine)

>  <Synonyms> (418)
Azulfidine, Salazopyrin, Sulphasalazine

>  <Target> (418)
COX,NF-¦ÊB

>  <Form> (418)
Free Base

>  <CAS> (418)
599-79-1

>  <URL> (418)
http://www.selleckchem.com/products/Sulfasalazine(Azulfidine).html

$$$$
LY 2484595.cdx
csChFnd80/07312111292D

 48 52  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (419)
1241

>  <Formula> (419)
C31H36F6N6O2

>  <MolWeight> (419)
638.6469592

>  <Cat> (419)
S2925

>  <Name> (419)
Evacetrapib (LY2484595)

>  <Synonyms> (419)
N/A

>  <Target> (419)
CETP

>  <Form> (419)
Free Base

>  <CAS> (419)
1186486-62-3

>  <URL> (419)
http://www.selleckchem.com/products/evacetrapib-ly2484595.html

$$$$
BAY 11-7082.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (420)
1242

>  <Formula> (420)
C10H9NO2S

>  <MolWeight> (420)
207.24896

>  <Cat> (420)
S2913

>  <Name> (420)
BAY 11-7082 (BAY 11-7821)

>  <Synonyms> (420)
N/A

>  <Target> (420)
I¦ÊB/IKK

>  <Form> (420)
Free Base

>  <CAS> (420)
19542-67-7

>  <URL> (420)
http://www.selleckchem.com/products/bay-11-7082-bay-11-7821.html

$$$$
ZAGAM (sparfloxacin).cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (421)
1251

>  <Formula> (421)
C19H22F2N4O3

>  <MolWeight> (421)
392.3997864

>  <Cat> (421)
S1884

>  <Name> (421)
Sparfloxacin

>  <Synonyms> (421)
N/A

>  <Target> (421)
Antifection

>  <Form> (421)
Free Base

>  <CAS> (421)
110871-86-8

>  <URL> (421)
http://www.selleckchem.com/products/sparfloxacin.html

$$$$
OSI-906.cdx
csChFnd80/07312111292D

 32 37  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (422)
1255

>  <Formula> (422)
C26H23N5O

>  <MolWeight> (422)
421.49372

>  <Cat> (422)
S1091

>  <Name> (422)
OSI-906 (Linsitinib)

>  <Synonyms> (422)
N/A

>  <Target> (422)
IGF-1R

>  <Form> (422)
Free Base

>  <CAS> (422)
867160-71-2

>  <URL> (422)
http://www.selleckchem.com/products/OSI-906.html

$$$$
Cobicistat (GS-9350).cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (423)
1257

>  <Formula> (423)
C40H53N7O5S2

>  <MolWeight> (423)
776.02272

>  <Cat> (423)
S2900

>  <Name> (423)
Cobicistat (GS-9350)

>  <Synonyms> (423)
N/A

>  <Target> (423)
P450 (e.g. CYP17)

>  <Form> (423)
Free Base

>  <CAS> (423)
1004316-88-4

>  <URL> (423)
http://www.selleckchem.com/products/cobicistat-gs-9350.html

$$$$
Cabozantinib£¨XL-184) malate.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (424)
1259

>  <Formula> (424)
C32H30FN3O10

>  <MolWeight> (424)
635.5931032

>  <Cat> (424)
S4001

>  <Name> (424)
Cabozantinib malate

>  <Synonyms> (424)
N/A

>  <Target> (424)
VEGFR

>  <Form> (424)
Malate

>  <CAS> (424)
1140909-48-3

>  <URL> (424)
http://www.selleckchem.com/products/cabozantinib-malate.html

$$$$
PF-04981517.cdx
csChFnd80/07312111292D

 34 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (425)
1261

>  <Formula> (425)
C26H32N8

>  <MolWeight> (425)
456.58588

>  <Cat> (425)
S2921

>  <Name> (425)
PF-4981517

>  <Synonyms> (425)
PF-04981517

>  <Target> (425)
P450

>  <Form> (425)
Free Base

>  <CAS> (425)
1390637-82-7

>  <URL> (425)
http://www.selleckchem.com/products/pf-4981517.html

$$$$
PF-04171426.cdx
csChFnd80/07312111292D

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99464-64-9

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 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (430)
1281

>  <Formula> (430)
C22H20N4O

>  <MolWeight> (430)
356.4204

>  <Cat> (430)
S4902

>  <Name> (430)
QNZ (EVP4593)

>  <Synonyms> (430)
N/A

>  <Target> (430)
NF-¦ÊB

>  <Form> (430)
Free Base

>  <CAS> (430)
545380-34-5

>  <URL> (430)
http://www.selleckchem.com/products/qnz-evp4593.html

$$$$
SN-38.cdx
csChFnd80/07312111292D

 29 33  0  0  0  0  0  0  0  0999 V2000
    6.0313    4.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (431)
1283

>  <Formula> (431)
C22H20N2O5

>  <MolWeight> (431)
392.4046

>  <Cat> (431)
S4908

>  <Name> (431)
SN-38

>  <Synonyms> (431)
N/A

>  <Target> (431)
Topoisomerase

>  <Form> (431)
Free Base

>  <CAS> (431)
86639-52-3

>  <URL> (431)
http://www.selleckchem.com/products/sn-38.html

$$$$
JZL184.cdx
csChFnd80/07312111292D

 38 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (432)
1284

>  <Formula> (432)
C27H24N2O9

>  <MolWeight> (432)
520.48746

>  <Cat> (432)
S4904

>  <Name> (432)
JZL184

>  <Synonyms> (432)
N/A

>  <Target> (432)
Lipase

>  <Form> (432)
Free Base

>  <CAS> (432)
1101854-58-3

>  <URL> (432)
http://www.selleckchem.com/products/jzl184.html

$$$$
Vitamin D3.cdx
csChFnd80/07312111292D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (433)
1291

>  <Formula> (433)
C27H44O

>  <MolWeight> (433)
384.63766

>  <Cat> (433)
S4063

>  <Name> (433)
Vitamin D3 (Cholecalciferol)

>  <Synonyms> (433)
N/A

>  <Target> (433)
Vitamin

>  <Form> (433)
Free Base

>  <CAS> (433)
67-97-0

>  <URL> (433)
http://www.selleckchem.com/products/vitamin-d3-cholecalciferol.html

$$$$
Nafcillin sodium monohydrate.cdx
csChFnd80/07312111292D

 32 34  0  0  0  0  0  0  0  0999 V2000
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    9.6082    1.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  5 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 12  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 18  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  1  0  0  0
 19 27  1  1  0  0  0
 18 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (434)
1292

>  <Formula> (434)
C21H23N2NaO6S

>  <MolWeight> (434)
454.47189

>  <Cat> (434)
S4042

>  <Name> (434)
Nafcillin Sodium

>  <Synonyms> (434)
N/A

>  <Target> (434)
Antifection

>  <Form> (434)
sodium Salt

>  <CAS> (434)
7177-50-6

>  <URL> (434)
http://www.selleckchem.com/products/nafcillin-sodium.html

$$$$
norethindrone.cdx
csChFnd80/07312111292D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.2768    2.8008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2768    4.1994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0626    2.0998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6110    2.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6110    4.6321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0626    4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    5.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    2.8008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0626    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4326    3.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4186    6.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8212    5.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8526    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2290    7.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    1.2467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0117    3.2037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    1.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    3.0814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  6  0  0  0
  5 12  1  1  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  6  0  0  0
  9 15  1  0  0  0  0
 11 16  3  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  1  0  0  0
 15 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (435)
1293

>  <Formula> (435)
C20H26O2

>  <MolWeight> (435)
298.41924

>  <Cat> (435)
S4040

>  <Name> (435)
Norethindrone (Norethisterone)

>  <Synonyms> (435)
N/A

>  <Target> (435)
Others

>  <Form> (435)
Free Base

>  <CAS> (435)
68-22-4

>  <URL> (435)
http://www.selleckchem.com/products/norethindrone-norethisterone.html

$$$$
Diphemanil methylsulfate.cdx
csChFnd80/07312111292D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.3913    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0286    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.0286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914    8.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2912    8.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434    6.0237    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534    5.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545    7.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344    5.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    7.0137    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
M  CFW   0 B_NG_STER 2
M  END
>  <Mol_ID> (436)
1298

>  <Formula> (436)
C21H27NO4S

>  <MolWeight> (436)
389.50838

>  <Cat> (436)
S4034

>  <Name> (436)
Diphemanil Methylsulfate

>  <Synonyms> (436)
N/A

>  <Target> (436)
AChR

>  <Form> (436)
Methylsulfate

>  <CAS> (436)
62-97-5

>  <URL> (436)
http://www.selleckchem.com/products/diphemanil-methylsulfate.html

$$$$
Estradiol benzoate.cdx
csChFnd80/07312111292D

 31 35  0  0  0  0  0  0  0  0999 V2000
    6.0513    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4750    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644    4.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8999    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011    4.1924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6893    4.8934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1141    4.8913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1153    6.2913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9035    6.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6904    6.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4452    4.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2691    5.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4472    6.7228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8795    8.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2629    7.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011    5.5924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1141    3.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6893    3.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    2.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
 11 21  1  6  0  0  0
 10 22  1  6  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 25  1  0  0  0  0
M  END
>  <Mol_ID> (437)
1304

>  <Formula> (437)
C25H28O3

>  <MolWeight> (437)
376.48802

>  <Cat> (437)
S4110

>  <Name> (437)
Estradiol Benzoate

>  <Synonyms> (437)
N/A

>  <Target> (437)
Estrogen/progestogen Receptor

>  <Form> (437)
Free Base

>  <CAS> (437)
50-50-0

>  <URL> (437)
http://www.selleckchem.com/products/estradiol-benzoate.html

$$$$
Bisacodyl.cdx
csChFnd80/07312111292D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    6.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    6.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  8 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27  8  1  0  0  0  0
M  END
>  <Mol_ID> (438)
1307

>  <Formula> (438)
C22H19NO4

>  <MolWeight> (438)
361.39056

>  <Cat> (438)
S4047

>  <Name> (438)
Bisacodyl

>  <Synonyms> (438)
N/A

>  <Target> (438)
Others

>  <Form> (438)
Free Base

>  <CAS> (438)
30652-11-0

>  <URL> (438)
http://www.selleckchem.com/products/bisacodyl.html

$$$$
Estradiol cypionate.cdx
csChFnd80/07312111292D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2060    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8433    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2682    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2682    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0558    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4226    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0341    5.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2686    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3831    6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7442    7.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3696    5.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172    5.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0783    7.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3853    7.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3121    8.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9598    9.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1973    8.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
  2 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
M  END
>  <Mol_ID> (439)
1310

>  <Formula> (439)
C26H36O3

>  <MolWeight> (439)
396.56224

>  <Cat> (439)
S4046

>  <Name> (439)
Estradiol Cypionate

>  <Synonyms> (439)
N/A

>  <Target> (439)
Estrogen/progestogen Receptor

>  <Form> (439)
Free Base

>  <CAS> (439)
313-06-4

>  <URL> (439)
http://www.selleckchem.com/products/estradiol-cypionate.html

$$$$
Mefenamic acid.cdx
csChFnd80/07312111292D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (440)
1313

>  <Formula> (440)
C15H15NO2

>  <MolWeight> (440)
241.2851

>  <Cat> (440)
S4078

>  <Name> (440)
Mefenamic Acid

>  <Synonyms> (440)
N/A

>  <Target> (440)
COX

>  <Form> (440)
Free Base

>  <CAS> (440)
61-68-7

>  <URL> (440)
http://www.selleckchem.com/products/mefenamic-acid.html

$$$$
DYRENIUM (triamterene).cdx
csChFnd80/07312111292D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  0  0  0  0
  5 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (441)
1323

>  <Formula> (441)
C12H11N7

>  <MolWeight> (441)
253.26264

>  <Cat> (441)
S4080

>  <Name> (441)
Triamterene

>  <Synonyms> (441)
N/A

>  <Target> (441)
Sodium Channel

>  <Form> (441)
Free Base

>  <CAS> (441)
396-01-0

>  <URL> (441)
http://www.selleckchem.com/products/triamterene.html

$$$$
Sulconazle Nitrate.cdx
csChFnd80/07312111292D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.2085    9.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    9.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    8.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    7.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.6297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5297    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8297    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.7297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9117    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6992    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9117    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1241    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 16 17  1  0  0  0  0
 21 24  1  0  0  0  0
  7 16  1  0  0  0  0
  5  6  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (442)
1334

>  <Formula> (442)
C18H16Cl3N3O3S

>  <MolWeight> (442)
460.76194

>  <Cat> (442)
S4120

>  <Name> (442)
Sulconazole Nitrate

>  <Synonyms> (442)
N/A

>  <Target> (442)
Antifection

>  <Form> (442)
Nitrate

>  <CAS> (442)
82382-23-8

>  <URL> (442)
https://www.selleckchem.com/products/sulconazole-nitrate.html

$$$$
Azithromycin dihydrate.cdx
csChFnd80/07312111292D

 54 54  0  0  0  0  0  0  0  0999 V2000
   13.1061    7.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1693    6.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8904    6.3813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4904    6.3813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2114    6.9507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6924   11.9273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3924   10.7149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5387    9.3226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5598   12.7502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    7.9911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8301    9.3012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9883   10.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6883   11.9273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8210   12.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1904   13.0413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1292   14.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7328   12.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2543   11.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1814    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6177   10.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7695    8.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6479   12.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7382   10.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9311    9.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9922    5.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7540   10.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1120    4.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3885    5.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1904   14.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1019    3.6111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7396    2.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7295    1.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0818    1.6312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4442    2.9835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4542    3.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7965    3.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3212    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0718    0.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5827    0.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3139    1.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.9911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    7.2911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    7.9911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    9.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.0911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    9.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    5.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9765   10.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0497    8.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 12 11  1  0  0  0  0
  9 16  1  6  0  0  0
  6 17  1  1  0  0  0
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  3 19  1  6  0  0  0
 11 20  1  6  0  0  0
 11 21  1  1  0  0  0
 13 22  1  1  0  0  0
  7 23  1  1  0  0  0
  8 24  1  1  0  0  0
  2 25  2  0  0  0  0
 24 26  1  0  0  0  0
  4 27  1  1  0  0  0
  5 28  1  0  0  0  0
 15 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 30 27  1  6  0  0  0
 34 36  1  1  0  0  0
 32 37  1  1  0  0  0
 33 38  1  6  0  0  0
 32 39  1  6  0  0  0
 39 40  1  0  0  0  0
 10 41  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 44 49  1  1  0  0  0
 43 50  1  6  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
M  END
>  <Mol_ID> (443)
1340

>  <Formula> (443)
C38H76N2O14

>  <MolWeight> (443)
785.01504

>  <Cat> (443)
S4147

>  <Name> (443)
Azithromycin Dihydrate

>  <Synonyms> (443)
N/A

>  <Target> (443)
Antifection

>  <Form> (443)
Free Base

>  <CAS> (443)
117772-70-0

>  <URL> (443)
http://www.selleckchem.com/products/azithromycin-dihydrate.html

$$$$
Amfenac Sodium£¨monohydrate£©.cdx
csChFnd80/07312111292D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    4.2009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0776    1.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    3.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755    4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    6.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    7.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    5.6051    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.7434    5.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5609    5.5989    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (444)
1344

>  <Formula> (444)
C15H14NNaO4

>  <MolWeight> (444)
295.26573

>  <Cat> (444)
S4149

>  <Name> (444)
Amfenac Sodium (monohydrate)

>  <Synonyms> (444)
N/A

>  <Target> (444)
COX

>  <Form> (444)
Free Base

>  <CAS> (444)
61618-27-7

>  <URL> (444)
http://www.selleckchem.com/products/amfenac-sodium-monohydrate.html

$$$$
Benzydamine hydrochloride.cdx
csChFnd80/07312111292D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.7301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    7.8627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    9.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    9.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    8.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909   10.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542   11.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   10.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    3.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7790    1.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (445)
1345

>  <Formula> (445)
C19H24ClN3O

>  <MolWeight> (445)
345.86636

>  <Cat> (445)
S4165

>  <Name> (445)
Benzydamine Hydrochloride

>  <Synonyms> (445)
N/A

>  <Target> (445)
Immunology & Inflammation related

>  <Form> (445)
Hydrochloride

>  <CAS> (445)
132-69-4

>  <URL> (445)
http://www.selleckchem.com/products/benzydamine-hcl.html

$$$$
Cetylpyridinium chloride.cdx
csChFnd80/07312111292D

 23 22  0  0  0  0  0  0  0  0999 V2000
    2.4179    2.1744    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2349    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313    2.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    2.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4728    2.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    2.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8974    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1096    2.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1096    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6848    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6226    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    4.1464    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (446)
1348

>  <Formula> (446)
C21H38ClN

>  <MolWeight> (446)
339.98612

>  <Cat> (446)
S4172

>  <Name> (446)
Cetylpyridinium Chloride

>  <Synonyms> (446)
N/A

>  <Target> (446)
Antifection

>  <Form> (446)
Chloride

>  <CAS> (446)
123-03-5

>  <URL> (446)
http://www.selleckchem.com/products/cetylpyridinium-chloride.html

$$$$
Chlorpropamide.cdx
csChFnd80/07312111292D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5582    1.5949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582    4.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582    0.3824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0582    0.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (447)
1349

>  <Formula> (447)
C10H13ClN2O3S

>  <MolWeight> (447)
276.73982

>  <Cat> (447)
S4166

>  <Name> (447)
Chlorpropamide

>  <Synonyms> (447)
N/A

>  <Target> (447)
Others

>  <Form> (447)
Free Base

>  <CAS> (447)
94-20-2

>  <URL> (447)
http://www.selleckchem.com/products/chlorpropamide.html

$$$$
Chlorquinaldol.cdx
csChFnd80/07312111292D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
  8 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (448)
1350

>  <Formula> (448)
C10H7Cl2NO

>  <MolWeight> (448)
228.07468

>  <Cat> (448)
S4192

>  <Name> (448)
Chlorquinaldol

>  <Synonyms> (448)
N/A

>  <Target> (448)
Antifection

>  <Form> (448)
Free Base

>  <CAS> (448)
72-80-0

>  <URL> (448)
http://www.selleckchem.com/products/chlorquinaldol.html

$$$$
Clofazimine.cdx
csChFnd80/07312111292D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.6445    5.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6869   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744   12.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (449)
1355

>  <Formula> (449)
C27H22Cl2N4

>  <MolWeight> (449)
473.39638

>  <Cat> (449)
S4107

>  <Name> (449)
Clofazimine

>  <Synonyms> (449)
N/A

>  <Target> (449)
Phospholipase (e.g. PLA)

>  <Form> (449)
Free Base

>  <CAS> (449)
2030-63-9

>  <URL> (449)
http://www.selleckchem.com/products/clofazimine.html

$$$$
Cyromazine.cdx
csChFnd80/07312111292D

 12 13  0  0  0  0  0  0  0  0999 V2000
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    0.1876    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  2  9  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
>  <Mol_ID> (450)
1361

>  <Formula> (450)
C6H10N6

>  <MolWeight> (450)
166.1838

>  <Cat> (450)
S4167

>  <Name> (450)
Cyromazine

>  <Synonyms> (450)
N/A

>  <Target> (450)
Antifection

>  <Form> (450)
Free base

>  <CAS> (450)
66215-27-8

>  <URL> (450)
http://www.selleckchem.com/products/cyromazine.html

$$$$
penfluridol.cdx
csChFnd80/07312111292D

 36 39  0  0  0  0  0  0  0  0999 V2000
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 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Mol_ID> (451)
1370

>  <Formula> (451)
C28H27ClF5NO

>  <MolWeight> (451)
523.965096

>  <Cat> (451)
S4151

>  <Name> (451)
Penfluridol

>  <Synonyms> (451)
TLP-607

>  <Target> (451)
Dopamine Receptor

>  <Form> (451)
Free Base

>  <CAS> (451)
26864-56-2

>  <URL> (451)
http://www.selleckchem.com/products/penfluridol.html

$$$$
triclabendazole.cdx
csChFnd80/07312111292D

 21 23  0  0  0  0  0  0  0  0999 V2000
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  2  9  1  0  0  0  0
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M  END
>  <Mol_ID> (452)
1375

>  <Formula> (452)
C14H9Cl3N2OS

>  <MolWeight> (452)
359.65806

>  <Cat> (452)
S4114

>  <Name> (452)
Triclabendazole

>  <Synonyms> (452)
N/A

>  <Target> (452)
Microtubule Associated

>  <Form> (452)
Free Base

>  <CAS> (452)
68786-66-3

>  <URL> (452)
http://www.selleckchem.com/products/triclabendazole.html

$$$$
Primaquine diphosphate.cdx
csChFnd80/07312111292D

 29 28  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
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 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (453)
1378

>  <Formula> (453)
C15H27N3O9P2

>  <MolWeight> (453)
455.337102

>  <Cat> (453)
S4237

>  <Name> (453)
Primaquine Diphosphate

>  <Synonyms> (453)
N/A

>  <Target> (453)
Antifection

>  <Form> (453)
Diphosphate

>  <CAS> (453)
63-45-6

>  <URL> (453)
http://www.selleckchem.com/products/primaquine-diphosphate.html

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/07312111292D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.1947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0995    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5124    3.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    4.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2252    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  2 11  1  0  0  0  0
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 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
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 17 18  2  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (454)
1379

>  <Formula> (454)
C16H19N3O4S

>  <MolWeight> (454)
349.40476

>  <Cat> (454)
S2693

>  <Name> (454)
Resminostat (RAS2410)

>  <Synonyms> (454)
4SC-201, BYK408740

>  <Target> (454)
HDAC

>  <Form> (454)
Free Base

>  <CAS> (454)
864814-88-0

>  <URL> (454)
http://www.selleckchem.com/products/resminostat-ras2410.html

$$$$
Broxyquinoline.cdx
csChFnd80/07312111292D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
M  END
>  <Mol_ID> (455)
1384

>  <Formula> (455)
C9H5Br2NO

>  <MolWeight> (455)
302.9501

>  <Cat> (455)
S4195

>  <Name> (455)
Broxyquinoline

>  <Synonyms> (455)
N/A

>  <Target> (455)
Antifection

>  <Form> (455)
Free Base

>  <CAS> (455)
521-74-4

>  <URL> (455)
http://www.selleckchem.com/products/broxyquinoline.html

$$$$
Deoxycorticosterone acetate.cdx
csChFnd80/07312111292D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
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  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 22 25  1  0  0  0  0
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 25 27  1  0  0  0  0
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 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (456)
1386

>  <Formula> (456)
C23H32O4

>  <MolWeight> (456)
372.49778

>  <Cat> (456)
S4243

>  <Name> (456)
Deoxycorticosterone acetate

>  <Synonyms> (456)
N/A

>  <Target> (456)
Adrenergic Receptor

>  <Form> (456)
Free Base

>  <CAS> (456)
56-47-3

>  <URL> (456)
http://www.selleckchem.com/products/deoxycorticosterone-acetate.html

$$$$
dirithromycin.cdx
csChFnd80/07312111292D

 60 63  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 38  1  0  0  0  0
 18 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 23  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 23 48  1  1  0  0  0
 23 49  1  0  0  0  0
 27 50  1  0  0  0  0
 50 21  1  0  0  0  0
 50 51  1  6  0  0  0
 20 52  1  6  0  0  0
 25 28  1  6  0  0  0
 21 53  1  6  0  0  0
 40 54  1  6  0  0  0
 41 55  1  1  0  0  0
 42 56  1  1  0  0  0
 42 57  1  0  0  0  0
 56 58  1  0  0  0  0
 38 36  1  1  0  0  0
 27 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
>  <Mol_ID> (457)
1387

>  <Formula> (457)
C42H78N2O14

>  <MolWeight> (457)
835.07372

>  <Cat> (457)
S4213

>  <Name> (457)
Dirithromycin

>  <Synonyms> (457)
N/A

>  <Target> (457)
Antifection

>  <Form> (457)
Free Base

>  <CAS> (457)
62013-04-1

>  <URL> (457)
http://www.selleckchem.com/products/dirithromycin.html

$$$$
domiphen bromide.cdx
csChFnd80/07312111292D

 25 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534    0.7024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7659    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6535    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4533    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9783    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1907    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5722    3.4537    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (458)
1388

>  <Formula> (458)
C22H40BrNO

>  <MolWeight> (458)
414.4631

>  <Cat> (458)
S4186

>  <Name> (458)
Domiphen Bromide

>  <Synonyms> (458)
N/A

>  <Target> (458)
Others

>  <Form> (458)
Free Base

>  <CAS> (458)
538-71-6

>  <URL> (458)
http://www.selleckchem.com/products/domiphen-bromide.html

$$$$
Ethacridine lactate monohydrate.cdx
csChFnd80/07312111292D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.2082   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   13.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.8354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   13.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   10.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   13.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   15.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.8379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   13.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   13.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957    4.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081    5.2063    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7163    4.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081    6.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    5.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7163    3.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
  2 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
M  END
>  <Mol_ID> (459)
1390

>  <Formula> (459)
C18H23N3O5

>  <MolWeight> (459)
361.39232

>  <Cat> (459)
S4196

>  <Name> (459)
Ethacridine lactate monohydrate

>  <Synonyms> (459)
N/A

>  <Target> (459)
Antifection

>  <Form> (459)
Lactate

>  <CAS> (459)
6402-23-9

>  <URL> (459)
http://www.selleckchem.com/products/ethacridine-lactate-monohydrate.html

$$$$
Florfenicol.cdx
csChFnd80/07312111292D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  1  1  0  0  0
  8 18  1  6  0  0  0
  7 19  1  0  0  0  0
  7 20  2  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (460)
1391

>  <Formula> (460)
C12H14Cl2FNO4S

>  <MolWeight> (460)
358.2132632

>  <Cat> (460)
S4201

>  <Name> (460)
Florfenicol

>  <Synonyms> (460)
N/A

>  <Target> (460)
Antifection

>  <Form> (460)
Free Base

>  <CAS> (460)
73231-34-2

>  <URL> (460)
http://www.selleckchem.com/products/florfenicol.html

$$$$
teriflunomide.cdx
csChFnd80/07312111292D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    4.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0079    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4079    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  3  0  0  0  0
M  END
>  <Mol_ID> (461)
1397

>  <Formula> (461)
C12H9F3N2O2

>  <MolWeight> (461)
270.2072696

>  <Cat> (461)
S4169

>  <Name> (461)
Teriflunomide

>  <Synonyms> (461)
N/A

>  <Target> (461)
Dehydrogenase,Immunology & Inflammation

>  <Form> (461)
Free Base

>  <CAS> (461)
108605-62-5

>  <URL> (461)
http://www.selleckchem.com/products/teriflunomide.html

$$$$
Valnemulin HCl.cdx
csChFnd80/07312111292D

 41 42  0  0  0  0  0  0  0  0999 V2000
    2.1619    3.6917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1619    2.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1553    1.2934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5602    1.2934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5536    2.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5536    3.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602    4.6851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1553    4.6851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8258    4.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258    1.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931    5.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959    5.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5189    6.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4839    6.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3845    5.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9909    7.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7631    5.3334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2411    6.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    7.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6197    6.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    8.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5202    5.8214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8988    6.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7994    4.9935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3768    7.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1780    5.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0786    4.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6560    6.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3214    3.6776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106    2.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536    1.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9005    1.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    5.6785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (462)
1398

>  <Formula> (462)
C31H53ClN2O5S

>  <MolWeight> (462)
601.28092

>  <Cat> (462)
S4216

>  <Name> (462)
Valnemulin HCl

>  <Synonyms> (462)
N/A

>  <Target> (462)
Antifection

>  <Form> (462)
Hydrochloride

>  <CAS> (462)
133868-46-9

>  <URL> (462)
http://www.selleckchem.com/products/valnemulin-hcl.html

$$$$
Difluprednate.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (463)
1401

>  <Formula> (463)
C27H34F2O7

>  <MolWeight> (463)
508.5514664

>  <Cat> (463)
S4095

>  <Name> (463)
Difluprednate

>  <Synonyms> (463)
N/A

>  <Target> (463)
Others

>  <Form> (463)
Free Base

>  <CAS> (463)
23674-86-4

>  <URL> (463)
http://www.selleckchem.com/products/difluprednate.html

$$$$
Eprosartan mesylate.cdx
csChFnd80/07312111292D

 35 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (464)
1404

>  <Formula> (464)
C24H28N2O7S2

>  <MolWeight> (464)
520.61832

>  <Cat> (464)
S4102

>  <Name> (464)
Eprosartan Mesylate

>  <Synonyms> (464)
N/A

>  <Target> (464)
RAAS

>  <Form> (464)
Mesylate

>  <CAS> (464)
144143-96-4 

>  <URL> (464)
http://www.selleckchem.com/products/eprosartan-mesylate.html

$$$$
flumethasone.cdx
csChFnd80/07312111292D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (465)
1407

>  <Formula> (465)
C22H28F2O5

>  <MolWeight> (465)
410.4515264

>  <Cat> (465)
S4088

>  <Name> (465)
Flumethasone

>  <Synonyms> (465)
N/A

>  <Target> (465)
Glucocorticoid Receptor

>  <Form> (465)
Free Base

>  <CAS> (465)
2135-17-3

>  <URL> (465)
http://www.selleckchem.com/products/flumethasone.html

$$$$
Halcinonide.cdx
csChFnd80/07312111292D

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    7.2643    4.0515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0659    4.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8131    4.1131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5505    2.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4369    3.2402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6692    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6320    5.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9998    6.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8615    7.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6232    6.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2008    5.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9857    1.0602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881    4.1154    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9928    0.9715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375    4.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8295    5.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    7.6063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8060    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9339    4.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3390    6.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2991    4.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 12 22  1  1  0  0  0
  9 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
  2 26  2  0  0  0  0
  5 27  1  1  0  0  0
 14 28  1  1  0  0  0
 19 17  1  0  0  0  0
 21 29  1  0  0  0  0
 16 30  1  6  0  0  0
 18 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (466)
1408

>  <Formula> (466)
C24H32ClFO5

>  <MolWeight> (466)
454.9592832

>  <Cat> (466)
S4098

>  <Name> (466)
Halcinonide

>  <Synonyms> (466)
N/A

>  <Target> (466)
Immunology & Inflammation related

>  <Form> (466)
Free Base

>  <CAS> (466)
3093-35-4

>  <URL> (466)
http://www.selleckchem.com/products/halcinonide.html

$$$$
halobetasol propionate .cdx
csChFnd80/07312111292D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    9.7183    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    6.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3798    6.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0774    5.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0774    7.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4726    7.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 12 23  1  1  0  0  0
 16 24  1  1  0  0  0
 14 25  1  1  0  0  0
  5 26  1  1  0  0  0
  9 27  1  1  0  0  0
 17 28  1  6  0  0  0
  7 29  1  6  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (467)
1409

>  <Formula> (467)
C25H31ClF2O5

>  <MolWeight> (467)
484.9604464

>  <Cat> (467)
S4089

>  <Name> (467)
Halobetasol Propionate

>  <Synonyms> (467)
N/A

>  <Target> (467)
Phospholipase (e.g. PLA)

>  <Form> (467)
Free Base

>  <CAS> (467)
66852-54-8

>  <URL> (467)
http://www.selleckchem.com/products/halobetasol-propionate.html

$$$$
MDBN.cdx
csChFnd80/07312111292D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (468)
1414

>  <Formula> (468)
C9H7NO4

>  <MolWeight> (468)
193.15618

>  <Cat> (468)
S4921

>  <Name> (468)
MNS (3,4-Methylenedioxy-¦Â-nitrostyrene)

>  <Synonyms> (468)
N/A

>  <Target> (468)
Tyrosinase,p97,Syk,Src

>  <Form> (468)
Free Base

>  <CAS> (468)
1485-00-3

>  <URL> (468)
http://www.selleckchem.com/products/mdbn.html

$$$$
Benzethonium chloride.cdx
csChFnd80/07312111292D

 31 31  0  0  0  0  0  0  0  0999 V2000
    4.4487    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    2.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    5.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    2.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    1.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    4.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945    5.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3069    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5193    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7318    5.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9442    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1566    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3691    5.7636    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.5815    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4692    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2690    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7940    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0106    5.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2273    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2273    7.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0106    7.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7940    7.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    1.8148    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (469)
1420

>  <Formula> (469)
C27H42ClNO2

>  <MolWeight> (469)
448.08088

>  <Cat> (469)
S4162

>  <Name> (469)
Benzethonium chloride

>  <Synonyms> (469)
N/A

>  <Target> (469)
AChR

>  <Form> (469)
Chloride

>  <CAS> (469)
121-54-0

>  <URL> (469)
http://www.selleckchem.com/products/benzethonium-chloride.html

$$$$
Chromocarb.cdx
csChFnd80/07312111292D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (470)
1427

>  <Formula> (470)
C10H6O4

>  <MolWeight> (470)
190.15224

>  <Cat> (470)
S4208

>  <Name> (470)
Chromocarb

>  <Synonyms> (470)
N/A

>  <Target> (470)
Others

>  <Form> (470)
Free Base

>  <CAS> (470)
4940-39-0

>  <URL> (470)
http://www.selleckchem.com/products/chromocarb.html

$$$$
Erythritol.cdx
csChFnd80/07312111292D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6928    1.8613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3969    1.3934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7733    0.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283    3.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164    2.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0931    1.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (471)
1431

>  <Formula> (471)
C4H10O4

>  <MolWeight> (471)
122.1198

>  <Cat> (471)
S4224

>  <Name> (471)
Erythritol

>  <Synonyms> (471)
N/A

>  <Target> (471)
Others

>  <Form> (471)
Free Base

>  <CAS> (471)
149-32-6

>  <URL> (471)
http://www.selleckchem.com/products/erythritol.html

$$$$
mevastatin.cdx
csChFnd80/07312111292D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.7009    8.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    9.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    6.3003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2739    8.4028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9073    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    7.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    2.1023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8539    2.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6405    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    4.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    2.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2739    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    2.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6405    6.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    4.1978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6405    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    3.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  6  1  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  6  0  0  0
  7  4  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  1  0  0  0
 18  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 15 10  1  0  0  0  0
 10 29  1  1  0  0  0
 11 14  1  6  0  0  0
 23 11  1  0  0  0  0
 12 14  1  0  0  0  0
 20 12  2  0  0  0  0
 22 12  1  0  0  0  0
 16 13  1  0  0  0  0
 21 13  2  0  0  0  0
 15 18  1  1  0  0  0
 19 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 19 25  1  1  0  0  0
 24 21  1  0  0  0  0
 26 22  1  0  0  0  0
 22 27  1  1  0  0  0
 23 24  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
>  <Mol_ID> (472)
1436

>  <Formula> (472)
C23H34O5

>  <MolWeight> (472)
390.51306

>  <Cat> (472)
S4223

>  <Name> (472)
Mevastatin

>  <Synonyms> (472)
N/A

>  <Target> (472)
HMG-CoA Reductase

>  <Form> (472)
Free Base

>  <CAS> (472)
73573-88-3

>  <URL> (472)
http://www.selleckchem.com/products/mevastatin.html

$$$$
Mexiletine Hydrochloride.cdx
csChFnd80/07312111292D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.4411    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    2.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    2.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    4.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8822    1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    2.7534    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2848    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    4.0491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3402    3.8641    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (473)
1437

>  <Formula> (473)
C11H18ClNO

>  <MolWeight> (473)
215.71972

>  <Cat> (473)
S4225

>  <Name> (473)
Mexiletine HCl

>  <Synonyms> (473)
N/A

>  <Target> (473)
Sodium Channel

>  <Form> (473)
Hydrochloride

>  <CAS> (473)
1267397

>  <URL> (473)
http://www.selleckchem.com/products/mexiletine-hcl.html

$$$$
Nithiamide.cdx
csChFnd80/07312111292D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.4861    2.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065    1.7395    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727    3.9852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843    2.8018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377    2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074    3.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    1.3967    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.6942    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0487    2.0113    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1381    0.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  6  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (474)
1439

>  <Formula> (474)
C5H5N3O3S

>  <MolWeight> (474)
187.1765

>  <Cat> (474)
S4232

>  <Name> (474)
Nithiamide

>  <Synonyms> (474)
N/A

>  <Target> (474)
Antifection

>  <Form> (474)
Free Base

>  <CAS> (474)
140-40-9

>  <URL> (474)
http://www.selleckchem.com/products/nithiamide.html

$$$$
pheniramine maleate .cdx
csChFnd80/07312111292D

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7333    4.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9457    5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5251    5.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7333    3.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1540    4.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1540    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3622    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9457    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (475)
1442

>  <Formula> (475)
C20H24N2O4

>  <MolWeight> (475)
356.41556

>  <Cat> (475)
S4045

>  <Name> (475)
Pheniramine Maleate

>  <Synonyms> (475)
N/A

>  <Target> (475)
Histamine Receptor

>  <Form> (475)
Maleate

>  <CAS> (475)
132-20-7

>  <URL> (475)
http://www.selleckchem.com/products/pheniramine-maleate.html

$$$$
Pilocarpine HCl.cdx
csChFnd80/07312111292D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.1810    3.5554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1070    2.1574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3437    4.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    4.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823    1.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488    0.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8506    4.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887    2.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319    3.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858    5.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1766    2.0398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    6.4521    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (476)
1443

>  <Formula> (476)
C11H17ClN2O2

>  <MolWeight> (476)
244.71788

>  <Cat> (476)
S4231

>  <Name> (476)
Pilocarpine HCl

>  <Synonyms> (476)
N/A

>  <Target> (476)
AChR

>  <Form> (476)
Hydrochloride

>  <CAS> (476)
54-71-7

>  <URL> (476)
http://www.selleckchem.com/products/pilocarpine-hcl.html

$$$$
Mechlorethamine HCl.cdx
csChFnd80/07312111292D

  9  7  0  0  0  0  0  0  0  0999 V2000
    7.2744    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0002    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0713    0.5795    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (477)
1453

>  <Formula> (477)
C5H12Cl3N

>  <MolWeight> (477)
192.51448

>  <Cat> (477)
S4252

>  <Name> (477)
Mechlorethamine HCl

>  <Synonyms> (477)
N/A

>  <Target> (477)
DNA/RNA Synthesis

>  <Form> (477)
Hydrochloride

>  <CAS> (477)
55-86-7

>  <URL> (477)
http://www.selleckchem.com/products/mechlorethamine-hcl.html

$$$$
Epinastine HCl.cdx
csChFnd80/07312111292D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.5193    3.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    3.6741    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4917    2.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (478)
1454

>  <Formula> (478)
C16H16ClN3

>  <MolWeight> (478)
285.77134

>  <Cat> (478)
S4253

>  <Name> (478)
Epinastine HCl

>  <Synonyms> (478)
N/A

>  <Target> (478)
Histamine Receptor

>  <Form> (478)
Hydrochloride

>  <CAS> (478)
108929-04-0

>  <URL> (478)
http://www.selleckchem.com/products/epinastine-hcl.html

$$$$
HA14-1.cdx
csChFnd80/07312111292D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  6  0  0  0
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  7 26  1  1  0  0  0
 19 20  3  0  0  0  0
M  END
>  <Mol_ID> (479)
1455

>  <Formula> (479)
C17H17BrN2O5

>  <MolWeight> (479)
409.23128

>  <Cat> (479)
S1071

>  <Name> (479)
HA14-1

>  <Synonyms> (479)
HA141

>  <Target> (479)
Bcl-2

>  <Form> (479)
Free Base

>  <CAS> (479)
65673-63-4

>  <URL> (479)
http://www.selleckchem.com/products/HA14-1.html

$$$$
Latrepirdine.cdx
csChFnd80/07312111292D

 26 27  0  0  0  0  0  0  0  0999 V2000
   12.0379    7.6833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 17  1  0  0  0  0
  1 14  1  0  0  0  0
  6 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (480)
1456

>  <Formula> (480)
C21H27Cl2N3

>  <MolWeight> (480)
392.36518

>  <Cat> (480)
S1245

>  <Name> (480)
Latrepirdine 2HCl

>  <Synonyms> (480)
Dimebolin

>  <Target> (480)
GluR

>  <Form> (480)
Dihydrochloride

>  <CAS> (480)
97657-92-6

>  <URL> (480)
http://www.selleckchem.com/products/Dimebon.html

$$$$
Idoxuridine.cdx
csChFnd80/07312111292D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.6951    6.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  3  1  1  0  0  0
M  END
>  <Mol_ID> (481)
1470

>  <Formula> (481)
C9H11IN2O5

>  <MolWeight> (481)
354.09851

>  <Cat> (481)
S1883

>  <Name> (481)
Idoxuridin

>  <Synonyms> (481)
N/A

>  <Target> (481)
Antifection

>  <Form> (481)
Free Base

>  <CAS> (481)
54-42-2

>  <URL> (481)
http://www.selleckchem.com/products/idoxuridine.html

$$$$
Rifampin.cdx
csChFnd80/07312111292D

 59 63  0  0  0  0  0  0  0  0999 V2000
    7.2620    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3653    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5735    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 49  1  6  0  0  0
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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (482)
1476

>  <Formula> (482)
C43H58N4O12

>  <MolWeight> (482)
822.94022

>  <Cat> (482)
S1764

>  <Name> (482)
Rifampin

>  <Synonyms> (482)
Rifampicin

>  <Target> (482)
DNA/RNA Synthesis

>  <Form> (482)
Free Base

>  <CAS> (482)
13292-46-1

>  <URL> (482)
http://www.selleckchem.com/products/Rifampin(Rifadin).html

$$$$
Flufenamic acid.cdx
csChFnd80/07312111292D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1870    1.5876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  2  0  0  0  0
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 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (483)
1489

>  <Formula> (483)
C14H10F3NO2

>  <MolWeight> (483)
281.2299096

>  <Cat> (483)
S4268

>  <Name> (483)
Flufenamic acid

>  <Synonyms> (483)
N/A

>  <Target> (483)
COX

>  <Form> (483)
Free Base

>  <CAS> (483)
530-78-9

>  <URL> (483)
http://www.selleckchem.com/products/flufenamic-acid.html

$$$$
Tamibarotene.cdx
csChFnd80/07312111292D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
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 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (484)
1492

>  <Formula> (484)
C22H25NO3

>  <MolWeight> (484)
351.4388

>  <Cat> (484)
S4260

>  <Name> (484)
Tamibarotene

>  <Synonyms> (484)
N/A

>  <Target> (484)
Retinoid Receptor

>  <Form> (484)
Free Base

>  <CAS> (484)
94497-51-5

>  <URL> (484)
http://www.selleckchem.com/products/tamibarotene.html

$$$$
Vinorelbine tartrate.cdx
csChFnd80/07312111292D

 79 85  0  0  0  0  0  0  0  0999 V2000
    6.7339    8.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7339    7.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1587    7.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9463    9.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4902    7.1539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3131    8.2866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9213    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (485)
1498

>  <Formula> (485)
C53H66N4O20

>  <MolWeight> (485)
1079.10594

>  <Cat> (485)
S4269

>  <Name> (485)
Vinorelbine Tartrate

>  <Synonyms> (485)
N/A

>  <Target> (485)
Microtubule Associated

>  <Form> (485)
Tartrate

>  <CAS> (485)
125317-39-7

>  <URL> (485)
http://www.selleckchem.com/products/vinorelbine-tartrate.html

$$$$
Tenovin-6 HCl.cdx
csChFnd80/07312111292D

 33 33  0  0  0  0  0  0  0  0999 V2000
    6.0706    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4159    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0532    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (486)
1499

>  <Formula> (486)
C25H35ClN4O2S

>  <MolWeight> (486)
491.089

>  <Cat> (486)
S4900

>  <Name> (486)
Tenovin-6

>  <Synonyms> (486)
N/A

>  <Target> (486)
p53,Sirtuin

>  <Form> (486)
Free Base

>  <CAS> (486)
1011557-82-6

>  <URL> (486)
http://www.selleckchem.com/products/tenovin-6.html

$$$$
Almorexant HCl.cdx
csChFnd80/07312111292D

 38 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (487)
1500

>  <Formula> (487)
C29H32ClF3N2O3

>  <MolWeight> (487)
549.0241896

>  <Cat> (487)
S2160

>  <Name> (487)
Almorexant HCl

>  <Synonyms> (487)
N/A

>  <Target> (487)
OX Receptor

>  <Form> (487)
Hydrochloride

>  <CAS> (487)
913358-93-7

>  <URL> (487)
http://www.selleckchem.com/products/almorexant-hcl.html

$$$$
Oxiracetam.cdx
csChFnd80/07312111292D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.5135    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  3  7  2  0  0  0  0
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  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (488)
1501

>  <Formula> (488)
C6H10N2O3

>  <MolWeight> (488)
158.1552

>  <Cat> (488)
S4270

>  <Name> (488)
Oxiracetam

>  <Synonyms> (488)
ISF 2522

>  <Target> (488)
GABA Receptor

>  <Form> (488)
Free Base

>  <CAS> (488)
62613-82-5

>  <URL> (488)
http://www.selleckchem.com/products/oxiracetam.html

$$$$
Refametinib (RDEA119, Bay 86-9766) .cdx
csChFnd80/07312111292D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
 30 15  1  0  0  0  0
 17 31  1  1  0  0  0
M  END
>  <Mol_ID> (489)
1504

>  <Formula> (489)
C19H20F3IN2O5S

>  <MolWeight> (489)
572.3371796

>  <Cat> (489)
S1089

>  <Name> (489)
Refametinib (RDEA119, Bay 86-9766)

>  <Synonyms> (489)
BAY 869766

>  <Target> (489)
MEK

>  <Form> (489)
Free Base

>  <CAS> (489)
923032-37-5

>  <URL> (489)
http://www.selleckchem.com/products/refametinib-rdea119-bay86-9766.html

$$$$
Chloroambucil.cdx
csChFnd80/07312111292D

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 14 18  1  0  0  0  0
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M  END
>  <Mol_ID> (490)
1513

>  <Formula> (490)
C14H19Cl2NO2

>  <MolWeight> (490)
304.21216

>  <Cat> (490)
S4288

>  <Name> (490)
Chloroambucil

>  <Synonyms> (490)
Chlorambucil

>  <Target> (490)
DNA/RNA Synthesis

>  <Form> (490)
Free Base

>  <CAS> (490)
305-03-3

>  <URL> (490)
http://www.selleckchem.com/products/chloroambucil.html

$$$$
Temsirolimus.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (491)
1537

>  <Formula> (491)
C56H87NO16

>  <MolWeight> (491)
1030.28708

>  <Cat> (491)
S1044

>  <Name> (491)
Temsirolimus (CCI-779, NSC 683864)

>  <Synonyms> (491)
N/A

>  <Target> (491)
mTOR

>  <Form> (491)
Free Base

>  <CAS> (491)
162635-04-3

>  <URL> (491)
http://www.selleckchem.com/products/Temsirolimus.html

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (492)
1542

>  <Formula> (492)
C25H31N7O6

>  <MolWeight> (492)
525.55694

>  <Cat> (492)
S2018

>  <Name> (492)
ENMD-2076 L-(+)-Tartaric acid

>  <Synonyms> (492)
N/A

>  <Target> (492)
FLT3

>  <Form> (492)
Free Base

>  <CAS> (492)
1291074-87-7

>  <URL> (492)
http://www.selleckchem.com/products/enmd-2076-l-tartaric-acid.html

$$$$
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>  <Formula> (493)
C25H22N4O4

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>  <Cat> (493)
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>  <Name> (493)
Eltrombopag

>  <Synonyms> (493)
N/A

>  <Target> (493)
Thrombin

>  <Form> (493)
Free Base

>  <CAS> (493)
496775-61-2

>  <URL> (493)
http://www.selleckchem.com/products/eltrombopag.html

$$$$
S3027.cdx
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>  <Mol_ID> (494)
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>  <Formula> (494)
C30H30CaO8

>  <MolWeight> (494)
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>  <Cat> (494)
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>  <Name> (494)
Fenoprofen calcium hydrate

>  <Synonyms> (494)
N/A

>  <Target> (494)
Immunology & Inflammation related

>  <Form> (494)
Calcium dihydrate salt

>  <CAS> (494)
71720-56-4

>  <URL> (494)
http://www.selleckchem.com/products/fenoprofen-calcium-hydrate.html

$$$$
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>  <Mol_ID> (495)
1558

>  <Formula> (495)
C21H28Cl2N6O2

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>  <Cat> (495)
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>  <Name> (495)
Quisinostat (JNJ-26481585) 2HCl

>  <Synonyms> (495)
N/A

>  <Target> (495)
HDAC

>  <Form> (495)
Dihydrochloride

>  <CAS> (495)
875320-31-3

>  <URL> (495)
http://www.selleckchem.com/products/JNJ-26481585.html

$$$$
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M  END
>  <Mol_ID> (496)
1559

>  <Formula> (496)
C27H27FN8O3

>  <MolWeight> (496)
530.5534832

>  <Cat> (496)
S1056

>  <Name> (496)
AC480 (BMS-599626)

>  <Synonyms> (496)
N/A

>  <Target> (496)
HER2

>  <Form> (496)
Free Base

>  <CAS> (496)
714971-09-2

>  <URL> (496)
http://www.selleckchem.com/products/BMS-599626.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/07312111292D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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 10  5  1  0  0  0  0
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  6 12  1  0  0  0  0
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 28 23  1  0  0  0  0
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M  END
>  <Mol_ID> (497)
1562

>  <Formula> (497)
C21H20ClNO5

>  <MolWeight> (497)
401.8402

>  <Cat> (497)
S1230

>  <Name> (497)
Flavopiridol (Alvocidib)

>  <Synonyms> (497)
NSC 649890 HCl,HMR-1275

>  <Target> (497)
CDK

>  <Form> (497)
Free Base

>  <CAS> (497)
146426-40-6

>  <URL> (497)
http://www.selleckchem.com/products/Flavopiridol.html

$$$$
Vinblastine sulfate.cdx
csChFnd80/07312111292D

 67 74  0  0  0  0  0  0  0  0999 V2000
   10.3017    8.1853    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5141    8.8853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (498)
1564

>  <Formula> (498)
C46H60N4O13S

>  <MolWeight> (498)
909.0526

>  <Cat> (498)
S4505

>  <Name> (498)
Vinblastine sulfate

>  <Synonyms> (498)
NSC49842

>  <Target> (498)
Microtubule Associated

>  <Form> (498)
Free Base

>  <CAS> (498)
143-67-9

>  <URL> (498)
http://www.selleckchem.com/products/vinblastine-sulfate.html

$$$$
Acetazolamide.cdx
csChFnd80/07312111292D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.7037    1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.9301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689    1.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1291    3.0806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  6 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (499)
1565

>  <Formula> (499)
C4H6N4O3S2

>  <MolWeight> (499)
222.24544

>  <Cat> (499)
S4506

>  <Name> (499)
Acetazolamide

>  <Synonyms> (499)
Diamox

>  <Target> (499)
Carbonic Anhydrase

>  <Form> (499)
Free Base

>  <CAS> (499)
59-66-5

>  <URL> (499)
http://www.selleckchem.com/products/acetazolamide.html

$$$$
Pentamidine isethionate.cdx
csChFnd80/07312111292D

 39 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    9.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    9.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    9.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    7.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    6.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952    7.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    9.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    6.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    5.5344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4201    7.6344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562    0.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728    1.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853    0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6977    1.2856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9143    1.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9977    2.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3977    0.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9830    0.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1996    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4121    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6245    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412    1.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9245    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3245    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  2  0  0  0  0
M  END
>  <Mol_ID> (500)
1576

>  <Formula> (500)
C23H36N4O10S2

>  <MolWeight> (500)
592.68274

>  <Cat> (500)
S4007

>  <Name> (500)
Pentamidine isethionate

>  <Synonyms> (500)
N/A

>  <Target> (500)
Others

>  <Form> (500)
Free Base

>  <CAS> (500)
140-64-7

>  <URL> (500)
http://www.selleckchem.com/products/pentamidine-isethionate.html

$$$$
S4571 Hexylresorcinol.cdx
csChFnd80/07312111292D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6570    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    3.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952    1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082    2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7201    1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9325    2.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (501)
1602

>  <Formula> (501)
C12H18O2

>  <MolWeight> (501)
194.27012

>  <Cat> (501)
S4571

>  <Name> (501)
Hexylresorcinol

>  <Synonyms> (501)
4-Hexylresorcinol

>  <Target> (501)
Tyrosinase

>  <Form> (501)
Free Base

>  <CAS> (501)
136-77-6

>  <URL> (501)
http://www.selleckchem.com/products/hexylresorcinol.html

$$$$
Xylitol.cdx
csChFnd80/07312111292D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (502)
1614

>  <Formula> (502)
C5H12O5

>  <MolWeight> (502)
152.14578

>  <Cat> (502)
S4546

>  <Name> (502)
Xylitol

>  <Synonyms> (502)
Adonitol, Ribitol, Xylite, D-Xylitol, Adonite

>  <Target> (502)
Others

>  <Form> (502)
Free Base

>  <CAS> (502)
87-99-0

>  <URL> (502)
http://www.selleckchem.com/products/xylitol.html

$$$$
S4583 Butamben.cdx
csChFnd80/07312111292D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (503)
1624

>  <Formula> (503)
C11H15NO2

>  <MolWeight> (503)
193.2423

>  <Cat> (503)
S4583

>  <Name> (503)
Butamben

>  <Synonyms> (503)
Butyl 4-aminobenzoate

>  <Target> (503)
Others

>  <Form> (503)
Free Base

>  <CAS> (503)
94-25-7

>  <URL> (503)
http://www.selleckchem.com/products/butamben.html

$$$$
S4576 Sulfabenzamide.cdx
csChFnd80/07312111292D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6356    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    2.8040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    3.5037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472    1.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479    4.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    4.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7065    5.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (504)
1626

>  <Formula> (504)
C13H12N2O3S

>  <MolWeight> (504)
276.31098

>  <Cat> (504)
S4576

>  <Name> (504)
Sulfabenzamide

>  <Synonyms> (504)
Sultrin, N-Sulfanilylbenzamide

>  <Target> (504)
Antifection

>  <Form> (504)
Free Base

>  <CAS> (504)
127-71-9

>  <URL> (504)
http://www.selleckchem.com/products/sulfabenzamide.html

$$$$
S4635 Cyproheptadine hydrochloride.cdx
csChFnd80/07312111292D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.9188    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    6.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393    6.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917    7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1883    5.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1312    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    8.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    8.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5442    5.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2188    8.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    8.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934    5.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1312    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8376    7.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3603    1.0706    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    9.1832    2.6748    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  2  0  0  0  0
 12 19  2  0  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
A   23
?1.5H2O?
M  END
>  <Mol_ID> (505)
1640

>  <Formula> (505)
C21H22ClNR

>  <MolWeight> (505)
323.85908

>  <Cat> (505)
S4635

>  <Name> (505)
Cyproheptadine hydrochloride

>  <Synonyms> (505)
Periactin hydrochloride, Peritol

>  <Target> (505)
5-HT Receptor

>  <Form> (505)
Hydrochloride Sesquihydrate

>  <CAS> (505)
41354-29-4

>  <URL> (505)
http://www.selleckchem.com/products/cyproheptadine-hydrochloride.html

$$$$
S4610 Mebendazole.cdx
csChFnd80/07312111292D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2453    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5933    2.5145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5754    0.2465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8104    1.3697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    4.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5093    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9104    2.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8098    3.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6101    3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
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 17 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (506)
1642

>  <Formula> (506)
C16H13N3O3

>  <MolWeight> (506)
295.29272

>  <Cat> (506)
S4610

>  <Name> (506)
Mebendazole

>  <Synonyms> (506)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (506)
Antifection

>  <Form> (506)
Free Base

>  <CAS> (506)
31431-39-7

>  <URL> (506)
http://www.selleckchem.com/products/mebendazole.html

$$$$
S4650 Atipamezole.cdx
csChFnd80/07312111292D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.6235    2.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040    3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040    1.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135    3.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0335    2.2293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    5.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8114    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7421    1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    4.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 12  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (507)
1653

>  <Formula> (507)
C14H16N2

>  <MolWeight> (507)
212.29024

>  <Cat> (507)
S4650

>  <Name> (507)
Atipamezole

>  <Synonyms> (507)
MPV-1248, MPV1248, MPV 1248, Antisedan

>  <Target> (507)
Adrenergic Receptor

>  <Form> (507)
Free Base

>  <CAS> (507)
104054-27-5

>  <URL> (507)
http://www.selleckchem.com/products/atipamezole.html

$$$$
S4641 Tedizolid Phosphate.cdx
csChFnd80/07312111292D

 31 34  0  0  0  0  0  0  0  0999 V2000
   15.2414    3.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9099    3.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0871    2.7663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9100    1.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2414    2.0663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4773    5.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3740    1.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6530    1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9871    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5871    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8871    0.3414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871    1.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    1.5539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    3.8989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.4663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.0663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    1.6338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7856    0.9899    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.7956    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7755    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6948    2.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  7  8  1  0  0  0  0
  5  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 16 26  1  0  0  0  0
 12 19  1  0  0  0  0
  3  9  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (508)
1656

>  <Formula> (508)
C17H16FN6O6P

>  <MolWeight> (508)
450.3177042

>  <Cat> (508)
S4641

>  <Name> (508)
Tedizolid Phosphate

>  <Synonyms> (508)
TR-701FA

>  <Target> (508)
Antifection

>  <Form> (508)
Free Base

>  <CAS> (508)
856867-55-5

>  <URL> (508)
http://www.selleckchem.com/products/tedizolid-phosphate.html

$$$$
S4646 Ciclesonide.cdx
csChFnd80/07312111292D

 43 48  0  0  0  0  0  0  0  0999 V2000
    8.8953    4.4001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4669    4.1699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5254    3.1240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9594    5.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4062    6.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3376    2.7363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2092    4.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4669    5.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472    2.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9060    3.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1899    4.6496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0539    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3961    7.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9131    4.2180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4677    5.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6915    7.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836    2.8506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.0512    5.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5866    4.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5994    6.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3392    8.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    2.1163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8515    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8586    4.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8674    7.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6460    0.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9980    6.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2010    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2254    4.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
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 10 11  1  0  0  0  0
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 14 18  1  0  0  0  0
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 15 18  1  0  0  0  0
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 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
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 24 31  1  0  0  0  0
 24 32  1  1  0  0  0
 25 30  1  0  0  0  0
 26 33  1  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 28 35  1  0  0  0  0
 30 36  2  0  0  0  0
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 36 38  1  0  0  0  0
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 38 39  2  0  0  0  0
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 14 42  1  1  0  0  0
  3 43  1  1  0  0  0
M  END
>  <Mol_ID> (509)
1676

>  <Formula> (509)
C32H44O7

>  <MolWeight> (509)
540.68756

>  <Cat> (509)
S4646

>  <Name> (509)
Ciclesonide

>  <Synonyms> (509)
Ciclesonide, Alvesco, Omnaris, RPR251526, Zetonna

>  <Target> (509)
Others

>  <Form> (509)
Free Base

>  <CAS> (509)
126544-47-6

>  <URL> (509)
http://www.selleckchem.com/products/ciclesonide.html

$$$$
S4680 Protirelin.cdx
csChFnd80/07312111292D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    8.4578    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9219    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.2544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6703    4.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2843    3.1164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    0.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0329    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9736    8.0378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6736    6.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    2.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    3.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 15  1  6  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 20 21  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Mol_ID> (510)
1680

>  <Formula> (510)
C16H22N6O4

>  <MolWeight> (510)
362.38368

>  <Cat> (510)
S4680

>  <Name> (510)
Protirelin

>  <Synonyms> (510)
Thyroliberin, Lopremone, Synthetic TRH, Thyrotropin-releasing hormone, Rifathyroin

>  <Target> (510)
Others

>  <Form> (510)
Free Base

>  <CAS> (510)
24305-27-9

>  <URL> (510)
http://www.selleckchem.com/products/protirelin.html

$$$$
S4669 Benzocaine hydrochloride.cdx
csChFnd80/07312111292D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (511)
1686

>  <Formula> (511)
C9H12ClNO2

>  <MolWeight> (511)
201.65008

>  <Cat> (511)
S4669

>  <Name> (511)
Benzocaine hydrochloride

>  <Synonyms> (511)
Ethyl 4-aminobenzoate hydrochloride, Benzocaine HCl, Ethyl p-aminobenzoate hydrochloride

>  <Target> (511)
Sodium Channel

>  <Form> (511)
hydrochloride

>  <CAS> (511)
23239-88-5

>  <URL> (511)
http://www.selleckchem.com/products/benzocaine-hydrochloride.html

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/07312111292D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.2729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (512)
1688

>  <Formula> (512)
C14H23ClN2O

>  <MolWeight> (512)
270.79822

>  <Cat> (512)
S4667

>  <Name> (512)
Lidocaine hydrochloride

>  <Synonyms> (512)
	Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (512)
Others

>  <Form> (512)
hydrochloride

>  <CAS> (512)
73-78-9

>  <URL> (512)
http://www.selleckchem.com/products/lidocaine-hydrochloride.html

$$$$
S4697 Saxagliptin hydrate.cdx
csChFnd80/07312111292D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.7000    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9124    5.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    6.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    8.1015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    5.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    4.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    6.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    3.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    5.3015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5455    5.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    5.3015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    7.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9001    3.9092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2695    3.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9695    4.8305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0327    5.8709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4021    6.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2440    4.2631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016    7.1978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    2.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734    1.9857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    3.9063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3055    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  4  1  0  0  0  0
  8 10  1  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
 18 21  1  6  0  0  0
 19 22  1  6  0  0  0
 16 23  1  1  0  0  0
 23 24  3  0  0  0  0
 12 25  1  1  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (513)
1691

>  <Formula> (513)
C18H27N3O3

>  <MolWeight> (513)
333.42528

>  <Cat> (513)
S4697

>  <Name> (513)
Saxagliptin hydrate 

>  <Synonyms> (513)
BMS-477118 hydrate, Onglyza hydrate, BMS 477118 hydrate, BMS477118 hydrate

>  <Target> (513)
DPP-4

>  <Form> (513)
hydrate

>  <CAS> (513)
945667-22-1

>  <URL> (513)
http://www.selleckchem.com/products/saxagliptin-hydrate.html

$$$$
TH-302.cdx
csChFnd80/07312111292D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.4963    6.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963    5.3769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    4.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    3.2225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963    3.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    4.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    4.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926    4.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3194    4.4827    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    4.9851    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0515    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7467    6.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    5.1827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3194    5.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3094    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7443    4.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9525    5.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1607    4.4827    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.3094    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5176    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5176    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (514)
1698

>  <Formula> (514)
C9H16Br2N5O4P

>  <MolWeight> (514)
449.036201

>  <Cat> (514)
S2757

>  <Name> (514)
TH-302

>  <Synonyms> (514)
N/A

>  <Target> (514)
P450

>  <Form> (514)
free base

>  <CAS> (514)
918633-87-1

>  <URL> (514)
http://www.selleckchem.com/products/th-302.html

$$$$
S4727 Cinnarizine.cdx
csChFnd80/07312111292D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (515)
1699

>  <Formula> (515)
C26H28N2

>  <MolWeight> (515)
368.51392

>  <Cat> (515)
S4727

>  <Name> (515)
Cinnarizine

>  <Synonyms> (515)
Stugeron|Dimitronal|Stutgin|Cinarizine

>  <Target> (515)
Calcium Channel

>  <Form> (515)
Free Base

>  <CAS> (515)
298-57-7

>  <URL> (515)
http://www.selleckchem.com/products/cinnarizine.html

$$$$
S4708 Palmitoylethanolamide.cdx
csChFnd80/07312111292D

 21 20  0  0  0  0  0  0  0  0999 V2000
   15.7343    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5056    0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9264    0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2955    0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1552    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0851    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3654    0.0367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1735    2.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9296    0.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5757    0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7102    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4998    0.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0057    0.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0883    0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    0.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    0.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (516)
1706

>  <Formula> (516)
C18H37NO2

>  <MolWeight> (516)
299.49188

>  <Cat> (516)
S4708

>  <Name> (516)
Palmitoylethanolamide

>  <Synonyms> (516)
Palmidrol|N-palmitoylethanolamine

>  <Target> (516)
PPAR

>  <Form> (516)
Free Base

>  <CAS> (516)
544-31-0

>  <URL> (516)
http://www.selleckchem.com/products/palmitoylethanolamide.html

$$$$
S4735 Salvianolic acid B.cdx
csChFnd80/07312111292D

 52 56  0  0  0  0  0  0  0  0999 V2000
   10.9455    3.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2911    3.9469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9455    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    4.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1128    2.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7306    5.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2825    1.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5127    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1015    5.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7406    6.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4990    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2082    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5410    6.8893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5096    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5927    1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6010    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9119    7.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5510    7.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2894    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2927    0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3514    8.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9134    9.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1988    7.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    7.7247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6894    2.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7092    8.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3860    9.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    8.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1883   10.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8594   10.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2586   11.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5667   10.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    6.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7261   12.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    7.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  1  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  1  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 27  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  2  0  0  0  0
 32 25  1  0  0  0  0
 27 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  2  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  1  0  0  0
 34 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 39 43  2  0  0  0  0
 40 45  2  0  0  0  0
 40 46  1  0  0  0  0
 43 47  1  0  0  0  0
 45 48  1  0  0  0  0
 46 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
 49 50  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
>  <Mol_ID> (517)
1720

>  <Formula> (517)
C36H30O16

>  <MolWeight> (517)
718.6138

>  <Cat> (517)
S4735

>  <Name> (517)
Salvianolic acid B

>  <Synonyms> (517)
Lithospermate B

>  <Target> (517)
Others

>  <Form> (517)
Free Base

>  <CAS> (517)
121521-90-2

>  <URL> (517)
http://www.selleckchem.com/products/salvianolic-acid-b.html

$$$$
S4736 Trapidil.cdx
csChFnd80/07312111292D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  2 15  1  0  0  0  0
  4  3  1  0  0  0  0
  1  2  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
>  <Mol_ID> (518)
1724

>  <Formula> (518)
C10H15N5

>  <MolWeight> (518)
205.2596

>  <Cat> (518)
S4736

>  <Name> (518)
Trapidil

>  <Synonyms> (518)
Rocornal, Trapymin, Avantrin, Trapymine

>  <Target> (518)
PDGFR

>  <Form> (518)
Free Base

>  <CAS> (518)
15421-84-8

>  <URL> (518)
http://www.selleckchem.com/products/trapidil.html

$$$$
Imidapril hydrochloride.cdx
csChFnd80/07312111292D

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0453    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4660    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8206    4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1900    4.6093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    5.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9532    6.8621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7838    3.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7574    3.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2433    8.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2065    9.1603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5701    8.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6307    1.1302    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 10  1  0  0  0  0
 11 20  1  6  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 13  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (519)
1738

>  <Formula> (519)
C20H28ClN3O6

>  <MolWeight> (519)
441.90582

>  <Cat> (519)
S2109

>  <Name> (519)
Imidapril HCl

>  <Synonyms> (519)
N/A

>  <Target> (519)
RAAS

>  <Form> (519)
Hydrochloride

>  <CAS> (519)
89396-94-1

>  <URL> (519)
http://www.selleckchem.com/products/imidapril-tanatril.html

$$$$
NS-187.cdx
csChFnd80/07312111292D

 42 46  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.9830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0910    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4604    1.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1604    3.0217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2236    4.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5479    3.1676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.0865    4.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
 32 34  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
  6 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
M  END
>  <Mol_ID> (520)
1744

>  <Formula> (520)
C30H31F3N8O

>  <MolWeight> (520)
576.6153496

>  <Cat> (520)
S1369

>  <Name> (520)
Bafetinib (INNO-406)

>  <Synonyms> (520)
NS-187

>  <Target> (520)
Abl,Lyn

>  <Form> (520)
Free Base

>  <CAS> (520)
859212-16-1

>  <URL> (520)
http://www.selleckchem.com/products/Bafetinib.html

$$$$
S3665 Trolox.cdx
csChFnd80/07312111292D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6386    3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    1.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    3.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    2.1069    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2164    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4444    2.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5475    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3464    1.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208    3.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (521)
1793

>  <Formula> (521)
C14H18O4

>  <MolWeight> (521)
250.29032

>  <Cat> (521)
S3665

>  <Name> (521)
Trolox

>  <Synonyms> (521)
N/A

>  <Target> (521)
Vitamin

>  <Form> (521)
free base

>  <CAS> (521)
53188-07-1

>  <URL> (521)
http://www.selleckchem.com/products/trolox.html

$$$$
S3731 Tipiracil hydrochloride.cdx
csChFnd80/07312111292D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    4.8526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    5.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    2.7598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    6.9597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3405    2.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2590    4.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5379    5.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1738    4.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6554    1.5842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  3  8  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
  9 10  1  0  0  0  0
  5  9  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (522)
1805

>  <Formula> (522)
C9H12Cl2N4O2

>  <MolWeight> (522)
279.12318

>  <Cat> (522)
S3731

>  <Name> (522)
Tipiracil hydrochloride

>  <Synonyms> (522)
MA-1 hydrochloride

>  <Target> (522)
thymidine phosphorylase

>  <Form> (522)
hydrochloride

>  <CAS> (522)
183204-72-0

>  <URL> (522)
http://www.selleckchem.com/products/tipiracil-hydrochloride.html

$$$$
S3659 Fludrocortisone (acetate).cdx
csChFnd80/07312111292D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.8356    2.7560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6921    2.0803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0315    2.0803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8356    4.1607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8356    1.3523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    0.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    2.7560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0315    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    4.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877    4.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    4.1607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6200    2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242    4.8365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2273    5.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    4.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6200    5.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5677    6.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762    6.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5677    8.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8158    8.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8158   10.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0117    8.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    3.4840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    1.3523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  1  0  0  0
  4 11  1  0  0  0  0
  4 12  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 32  1  6  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  1  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  1  0  0  0
 19 24  1  6  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (523)
1821

>  <Formula> (523)
C23H31FO6

>  <MolWeight> (523)
422.4870432

>  <Cat> (523)
S3659

>  <Name> (523)
Fludrocortisone acetate

>  <Synonyms> (523)
9¦Á-fluorocortisol acetate

>  <Target> (523)
others

>  <Form> (523)
free base

>  <CAS> (523)
514-36-3

>  <URL> (523)
http://www.selleckchem.com/products/fludrocortisone-acetate.html

$$$$
S3653 Spermidine trihydrochloride.cdx
csChFnd80/07312111292D

 13  9  0  0  0  0  0  0  0  0999 V2000
    6.3484    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5609    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1982    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.6340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (524)
1828

>  <Formula> (524)
C7H22Cl3N3

>  <MolWeight> (524)
254.62868

>  <Cat> (524)
S3653

>  <Name> (524)
Spermidine trihydrochloride

>  <Synonyms> (524)
 	4-Azaoctamethylenediamine trihydrochloride

>  <Target> (524)
NMDAR,Autophagy

>  <Form> (524)
trihydrochloride

>  <CAS> (524)
334-50-9

>  <URL> (524)
http://www.selleckchem.com/products/spermidine-trihydrochloride.html

$$$$
S3751 Quinidine sulfate.cdx
csChFnd80/07312111292D

 59 62  0  0  0  0  0  0  0  0999 V2000
   22.8927    4.9788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.4929    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3212    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    3.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    6.3569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4305   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0306   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4681    2.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    2.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4644    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2802    2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4364    3.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 46  1  0  0  0  0
 43 48  1  0  0  0  0
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M  END
>  <Mol_ID> (525)
1862

>  <Formula> (525)
C40H54N4O10S

>  <MolWeight> (525)
782.94256

>  <Cat> (525)
S3751

>  <Name> (525)
Quinidine sulfate

>  <Synonyms> (525)
Chinidin Sodium, Pitayine Sodium, ¦Â-quinine Sodium, (+)-quinidine Sodium

>  <Target> (525)
sodium channels

>  <Form> (525)
sulfate dihydrate

>  <CAS> (525)
6591-63-5

>  <URL> (525)
http://www.selleckchem.com/products/quinidine-sulfate.html

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/07312111292D

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  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (526)
1882

>  <Formula> (526)
C18H22O4

>  <MolWeight> (526)
302.36488

>  <Cat> (526)
S3984

>  <Name> (526)
Nordihydroguaiaretic acid

>  <Synonyms> (526)
N/A

>  <Target> (526)
lipoxygenase

>  <Form> (526)
free base

>  <CAS> (526)
500-38-9

>  <URL> (526)
http://www.selleckchem.com/products/nordihydroguaiaretic-acid.html

$$$$
LY2109761.cdx
csChFnd80/07312111292D

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  1  7  1  0  0  0  0
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  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
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 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (527)
2001

>  <Formula> (527)
C26H27N5O2

>  <MolWeight> (527)
441.52488

>  <Cat> (527)
S2704

>  <Name> (527)
LY2109761

>  <Synonyms> (527)
N/A

>  <Target> (527)
TGF-beta/Smad

>  <Form> (527)
Free Base

>  <CAS> (527)
700874-71-1 

>  <URL> (527)
http://www.selleckchem.com/products/ly2109761.html

$$$$
LY364947.cdx
csChFnd80/07312111292D

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 16 21  2  0  0  0  0
 13 16  1  0  0  0  0
  4 14  1  0  0  0  0
M  END
>  <Mol_ID> (528)
2005

>  <Formula> (528)
C17H12N4

>  <MolWeight> (528)
272.30398

>  <Cat> (528)
S2805

>  <Name> (528)
LY364947

>  <Synonyms> (528)
N/A

>  <Target> (528)
TGF-beta/Smad

>  <Form> (528)
Free Base

>  <CAS> (528)
396129-53-6

>  <URL> (528)
http://www.selleckchem.com/products/ly364947.html

$$$$
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>  <Mol_ID> (529)
2007

>  <Formula> (529)
C35H28F3N5O2

>  <MolWeight> (529)
607.6243296

>  <Cat> (529)
S2827

>  <Name> (529)
Torin 1

>  <Synonyms> (529)
N/A 

>  <Target> (529)
mTOR

>  <Form> (529)
Free Base

>  <CAS> (529)
1222998-36-8

>  <URL> (529)
http://www.selleckchem.com/products/torin-1.html

$$$$
TG 100713.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (530)
2012

>  <Formula> (530)
C12H10N6O

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S2870

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TG 100713

>  <Synonyms> (530)
N/A

>  <Target> (530)
PI3K

>  <Form> (530)
Free Base

>  <CAS> (530)
925705-73-3

>  <URL> (530)
http://www.selleckchem.com/products/tg-100713.html

$$$$
KY02111.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (531)
2015

>  <Formula> (531)
C18H17ClN2O3S

>  <MolWeight> (531)
376.85718

>  <Cat> (531)
S7096

>  <Name> (531)
KY02111

>  <Synonyms> (531)
N/A

>  <Target> (531)
Wnt/beta-catenin

>  <Form> (531)
Free Base

>  <CAS> (531)
1118807-13-8

>  <URL> (531)
https://www.selleckchem.com/products/ky02111.html

$$$$
Scriptaid (GCK 1026).cdx
csChFnd80/07312111292D

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>  <Mol_ID> (532)
2017

>  <Formula> (532)
C18H18N2O4

>  <MolWeight> (532)
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>  <Cat> (532)
S8043

>  <Name> (532)
Scriptaid 

>  <Synonyms> (532)
Scriptide, GCK 1026

>  <Target> (532)
HDAC

>  <Form> (532)
Free Base

>  <CAS> (532)
287383-59-9

>  <URL> (532)
https://www.selleckchem.com/products/scriptaid.html

$$$$
PD168393.cdx
csChFnd80/07312111292D

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C17H13BrN4O

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PD168393

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N/A

>  <Target> (533)
EGFR

>  <Form> (533)
Free Base

>  <CAS> (533)
194423-15-9

>  <URL> (533)
https://www.selleckchem.com/products/pd168393.html

$$$$
P505-15.cdx
csChFnd80/07312111292D

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2021

>  <Formula> (534)
C19H24ClN9O

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>  <Cat> (534)
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>  <Name> (534)
PRT062607 (P505-15, PRT2607, BIIB057) HCl

>  <Synonyms> (534)
N/A

>  <Target> (534)
Syk

>  <Form> (534)
Hydrochloride

>  <CAS> (534)
1370261-97-4,1370261-96-3(free base)

>  <URL> (534)
https://www.selleckchem.com/products/prt062607-p505-15-hcl.html

$$$$
Batimastat (BB-94).cdx
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>  <Mol_ID> (535)
2023

>  <Formula> (535)
C23H31N3O4S2

>  <MolWeight> (535)
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>  <Cat> (535)
S7155

>  <Name> (535)
Batimastat (BB-94)

>  <Synonyms> (535)
Batimastat

>  <Target> (535)
MMP

>  <Form> (535)
Free Base

>  <CAS> (535)
130370-60-4

>  <URL> (535)
https://www.selleckchem.com/products/bb-94.html

$$$$
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csChFnd80/07312111292D

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>  <Mol_ID> (536)
2024

>  <Formula> (536)
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>  <Target> (536)
MMP

>  <Form> (536)
Free Base

>  <CAS> (536)
142880-36-2

>  <URL> (536)
https://www.selleckchem.com/products/gm6001.html

$$$$
XL888.cdx
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M  END
>  <Mol_ID> (537)
2026

>  <Formula> (537)
C29H37N5O3

>  <MolWeight> (537)
503.63578

>  <Cat> (537)
S7122

>  <Name> (537)
XL888

>  <Synonyms> (537)
N/A

>  <Target> (537)
HSP (e.g. HSP90)

>  <Form> (537)
Free Base

>  <CAS> (537)
1149705-71-4

>  <URL> (537)
https://www.selleckchem.com/products/xl888.html

$$$$
p276-00.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (538)
2027

>  <Formula> (538)
C21H21Cl2NO5

>  <MolWeight> (538)
438.30114

>  <Cat> (538)
S8058

>  <Name> (538)
P276-00

>  <Synonyms> (538)
N/A

>  <Target> (538)
CDK

>  <Form> (538)
HCl

>  <CAS> (538)
920113-03-7

>  <URL> (538)
https://www.selleckchem.com/products/p276-00.html

$$$$
Amprolium HCl.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (539)
2030

>  <Formula> (539)
C14H20Cl2N4

>  <MolWeight> (539)
315.2414

>  <Cat> (539)
S4144

>  <Name> (539)
Amprolium HCl

>  <Synonyms> (539)
N/A

>  <Target> (539)
Vitamin

>  <Form> (539)
Hydrochloride

>  <CAS> (539)
137-88-2

>  <URL> (539)
http://www.selleckchem.com/products/amprolium-hcl.html

$$$$
NU6027.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (540)
2035

>  <Formula> (540)
C11H17N5O2

>  <MolWeight> (540)
251.28498

>  <Cat> (540)
S7114

>  <Name> (540)
NU6027

>  <Synonyms> (540)
N/A

>  <Target> (540)
CDK

>  <Form> (540)
Free Base

>  <CAS> (540)
220036-08-8

>  <URL> (540)
http://www.selleckchem.com/products/nu6027.html

$$$$
BAM 7.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (541)
2043

>  <Formula> (541)
C21H19N5O2S

>  <MolWeight> (541)
405.47286

>  <Cat> (541)
S7105

>  <Name> (541)
BAM7

>  <Synonyms> (541)
BAX Activator Molecule 7

>  <Target> (541)
Bcl-2

>  <Form> (541)
Free Base

>  <CAS> (541)
331244-89-4

>  <URL> (541)
http://www.selleckchem.com/products/bam7.html

$$$$
CNX-2006.cdx
csChFnd80/07312111292D

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CNX-2006

>  <Synonyms> (542)
N/A

>  <Target> (542)
EGFR

>  <Form> (542)
Free Base

>  <CAS> (542)
1375465-09-0

>  <URL> (542)
http://www.selleckchem.com/products/cnx-2006.html

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>  <Mol_ID> (543)
2045

>  <Formula> (543)
C31H35F3N6O7S2

>  <MolWeight> (543)
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>  <Cat> (543)
S7194

>  <Name> (543)
GZD824 Dimesylate 

>  <Synonyms> (543)
N/A

>  <Target> (543)
Bcr-Abl

>  <Form> (543)
Mesylate

>  <CAS> (543)
1421783-64-3

>  <URL> (543)
http://www.selleckchem.com/products/gzd824.html

$$$$
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>  <Formula> (544)
C17H11Cl3N2O3

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>  <Cat> (544)
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LDN-57444

>  <Synonyms> (544)
N/A

>  <Target> (544)
Proteasome

>  <Form> (544)
Free Base

>  <CAS> (544)
668467-91-2

>  <URL> (544)
http://www.selleckchem.com/products/ldn-57444.html

$$$$
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>  <Formula> (545)
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>  <MolWeight> (545)
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>  <Cat> (545)
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N/A

>  <Target> (545)
ROCK

>  <Form> (545)
Free Base

>  <CAS> (545)
1342278-01-6

>  <URL> (545)
http://www.selleckchem.com/products/rki-1447.html

$$$$
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    3.2710    9.4904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    8.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2746    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (546)
2049

>  <Formula> (546)
C24H25ClN6O

>  <MolWeight> (546)
448.9479

>  <Cat> (546)
S7106

>  <Name> (546)
AZD3463

>  <Synonyms> (546)
N/A

>  <Target> (546)
ALK

>  <Form> (546)
Free Base

>  <CAS> (546)
1356962-20-3

>  <URL> (546)
http://www.selleckchem.com/products/azd3463.html

$$$$
P005091(P5091) .cdx
csChFnd80/07312111292D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4032    4.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7347    2.5005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1658    6.0926    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5352    6.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759    7.0825    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9527    3.6331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9503    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0503    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7503    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0503    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7479    3.6331    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1454    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (547)
2050

>  <Formula> (547)
C12H7Cl2NO3S2

>  <MolWeight> (547)
348.22488

>  <Cat> (547)
S7132

>  <Name> (547)
P5091 (P005091)

>  <Synonyms> (547)
N/A

>  <Target> (547)
DUB

>  <Form> (547)
Free Base

>  <CAS> (547)
882257-11-6

>  <URL> (547)
http://www.selleckchem.com/products/p5091-p005091.html

$$$$
S3897 (-)-Arctigenin.cdx
csChFnd80/07312111292D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.3586    2.1648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9538    2.1536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1716    3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8030    0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222    3.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5637    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1366    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3785    4.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1500    1.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011    4.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7736    4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5453    1.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    1.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    4.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3645    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5817    5.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    0.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7570    2.7657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9744    5.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581    2.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (548)
2083

>  <Formula> (548)
C21H24O6

>  <MolWeight> (548)
372.41166

>  <Cat> (548)
S3897

>  <Name> (548)
(-)-Arctigenin

>  <Synonyms> (548)
N/A

>  <Target> (548)
Others

>  <Form> (548)
free base

>  <CAS> (548)
7770-78-7

>  <URL> (548)
http://www.selleckchem.com/products/neg-rotation-arctigenin.html

$$$$
S3898 Hydroxy Camptothecine.cdx
csChFnd80/07312111292D

 27 31  0  0  0  0  0  0  0  0999 V2000
    9.4336    2.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2459    4.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0378    1.7141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0787    3.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6639    5.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6272    3.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4145    1.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6854    1.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1416    0.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4700    4.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2868    5.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4702    6.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2092    2.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9847    0.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3226    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1172    4.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4255    6.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280    6.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    4.0681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    6.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    4.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    6.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456    6.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    4.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (549)
2084

>  <Formula> (549)
C20H16N2O5

>  <MolWeight> (549)
364.35144

>  <Cat> (549)
S3898

>  <Name> (549)
Hydroxy Camptothecine

>  <Synonyms> (549)
10-Hydroxycamptothecin, Hydroxycamptothecine

>  <Target> (549)
DNA topoisomerase I

>  <Form> (549)
free base

>  <CAS> (549)
64439-81-2

>  <URL> (549)
http://www.selleckchem.com/products/hydroxy-camptothecine.html

$$$$
S3988 Theophylline-7-acetic acid.cdx
csChFnd80/07312111292D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6380    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686    3.9379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733    1.6727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985    5.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7672    5.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    1.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7062    4.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1971    6.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <Mol_ID> (550)
2150

>  <Formula> (550)
C9H10N4O4

>  <MolWeight> (550)
238.2001

>  <Cat> (550)
S3988

>  <Name> (550)
Theophylline-7-acetic acid

>  <Synonyms> (550)
Acefylline, acetyloxytheophylline, Carboxymethyltheophylline

>  <Target> (550)
adenosine receptor

>  <Form> (550)
free base

>  <CAS> (550)
652-37-9

>  <URL> (550)
http://www.selleckchem.com/products/theophylline-7-acetic.html

$$$$
S4817 Atenolol.cdx
csChFnd80/07312111292D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (551)
2162

>  <Formula> (551)
C14H22N2O3

>  <MolWeight> (551)
266.33608

>  <Cat> (551)
S4817

>  <Name> (551)
Atenolol

>  <Synonyms> (551)
Tenormin, Normiten, Blokium

>  <Target> (551)
¦Â1 receptor,¦Â2 receptor

>  <Form> (551)
free base

>  <CAS> (551)
29122-68-7

>  <URL> (551)
http://www.selleckchem.com/products/atenolol.html

$$$$
S4836 Nilutamide.cdx
csChFnd80/07312111292D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6535    2.5478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0535    2.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640    1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    3.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7558    3.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579    1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916    1.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646    3.2333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860    5.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1760    3.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1565    1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592    0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8502    2.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8760    4.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2502    2.5044    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5761    6.1564    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734    5.6381    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0983    4.2381    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9526    1.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9478    3.7127    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7  9  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (552)
2188

>  <Formula> (552)
C12H10F3N3O4

>  <MolWeight> (552)
317.2207096

>  <Cat> (552)
S4836

>  <Name> (552)
Nilutamide

>  <Synonyms> (552)
RU23908

>  <Target> (552)
Androgen Receptor

>  <CAS> (552)
63612-50-0

>  <URL> (552)
http://selleckchem.com/products/nilutamide.html

$$$$
S4856 Iproniazid.cdx
csChFnd80/07312111292D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2155    2.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    4.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    4.9319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202    4.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093    4.2504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    4.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    6.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (553)
2192

>  <Formula> (553)
C9H13N3O

>  <MolWeight> (553)
179.21902

>  <Cat> (553)
S4856

>  <Name> (553)
Iproniazid

>  <Synonyms> (553)
Marsilid, Iprazid

>  <Target> (553)
MAO

>  <Form> (553)
free base

>  <CAS> (553)
54-92-2

>  <URL> (553)
http://selleckchem.com/products/Iproniazid.html

$$$$
S5006 Teprenone.cdx
csChFnd80/07312111292D

 24 23  0  0  0  0  0  0  0  0999 V2000
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
M  END
>  <Mol_ID> (554)
2195

>  <Formula> (554)
C23H38O

>  <MolWeight> (554)
330.54722

>  <Cat> (554)
S5006

>  <Name> (554)
Teprenone

>  <Synonyms> (554)
geranylgeranylacetone, Tetraprenylacetone

>  <Target> (554)
Others

>  <CAS> (554)
6809-52-5

>  <URL> (554)
http://selleckchem.com/products/teprenone.html

$$$$
S5012 Octenidine Dihydrochloride.cdx
csChFnd80/07312111292D

 42 41  0  0  0  0  0  0  0  0999 V2000
   12.6204    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6204    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4079    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8328    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4079    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1955    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0452    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1955    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2577    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9830    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4701    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7706    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6825    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7706    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8950    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1074    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3198    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5323    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7447    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9571    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1696    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9571    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3820    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1696    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3820    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5945    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.8069    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8069    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0193    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0193    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2318    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2318    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4442    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4442    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   25.4342    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   25.4342    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (555)
2196

>  <Formula> (555)
C36H64Cl2N4

>  <MolWeight> (555)
623.82616

>  <Cat> (555)
S5012

>  <Name> (555)
Octenidine Dihydrochloride

>  <Synonyms> (555)
N/A

>  <Target> (555)
Anti-infection

>  <CAS> (555)
70775-75-6

>  <URL> (555)
http://selleckchem.com/products/octenidine-ihydrochloride.html

$$$$
S4849 Levocetirizine Dihydrochloride.cdx
csChFnd80/07312111292D

 29 29  0  0  0  0  0  0  0  0999 V2000
   22.1836    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9712    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1836    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3960    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7587    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5463    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3339    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1214    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1214    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9090    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9090    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4841    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4841    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4841    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0593    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0593    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6344    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.1035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.1035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 15  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  1  0  0  0  0
 14 21  1  0  0  0  0
 14 11  1  0  0  0  0
  7  8  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (556)
2199

>  <Formula> (556)
C21H27Cl3N2O3

>  <MolWeight> (556)
461.80968

>  <Cat> (556)
S4849

>  <Name> (556)
Levocetirizine Dihydrochloride

>  <Synonyms> (556)
Xyzal Dihydrochloride, (-)-Cetirizine Dihydrochloride

>  <Target> (556)
Histamine Receptor

>  <Form> (556)
dihydrochloride 

>  <CAS> (556)
130018-87-0

>  <URL> (556)
http://selleckchem.com/products/levocetirizine-dihydrochloride.html

$$$$
S4977 Efonidipine.cdx
csChFnd80/07312111292D

 45 49  0  0  0  0  0  0  0  0999 V2000
   12.3119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    2.8000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.6746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  2  0  0  0  0
 12 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 12  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 18 32  1  0  0  0  0
 20 33  1  0  0  0  0
 17 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 28 42  1  0  0  0  0
 34 45  2  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (557)
2253

>  <Formula> (557)
C34H38N3O7P

>  <MolWeight> (557)
631.655181

>  <Cat> (557)
S4977

>  <Name> (557)
Efonidipine

>  <Synonyms> (557)
NZ-105

>  <Target> (557)
Calcium Channel

>  <Form> (557)
free base

>  <CAS> (557)
111011-63-3

>  <URL> (557)
http://selleckchem.com/products/efonidipine.html

$$$$
Ulipristal acetate.cdx
csChFnd80/07312111292D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2512    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1708    4.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    1.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3144    7.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206    6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1608    4.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5131    4.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7984    2.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  1  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  2 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  3  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  2  0  0  0  0
 22 24  2  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  6  0  0  0
  5 29  1  1  0  0  0
  3 30  1  1  0  0  0
  4 31  1  6  0  0  0
 27 32  2  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 25 37  1  0  0  0  0
M  END
>  <Mol_ID> (558)
2281

>  <Formula> (558)
C30H37NO4

>  <MolWeight> (558)
475.61908

>  <Cat> (558)
S3081

>  <Name> (558)
Ulipristal acetate

>  <Synonyms> (558)
CDB-2914

>  <Target> (558)
Estrogen/progestogen Receptor

>  <CAS> (558)
126784-99-4

>  <URL> (558)
http://selleckchem.com/products/ulipristal.html

$$$$
untitled.cdx
csChFnd80/07312111292D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    9.0879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    6.2927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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>  <Mol_ID> (559)
2289

>  <Formula> (559)
C24H25ClFN5O3

>  <MolWeight> (559)
485.9384032

>  <Cat> (559)
S1019

>  <Name> (559)
CI-1033 (Canertinib)

>  <Synonyms> (559)
PD-183805 

>  <Target> (559)
EGFR, HER2

>  <Form> (559)
Free Base

>  <CAS> (559)
267243-28-7

>  <URL> (559)
http://www.selleckchem.com/products/CI-1033(Canertinib).html

$$$$
untitled.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (560)
2291

>  <Formula> (560)
C31H42N6O4

>  <MolWeight> (560)
562.70298

>  <Cat> (560)
S1043

>  <Name> (560)
Tandutinib (MLN518)

>  <Synonyms> (560)
CT53518

>  <Target> (560)
Flt

>  <Form> (560)
Free Base

>  <CAS> (560)
387867-13-2

>  <URL> (560)
http://www.selleckchem.com/products/Tandutinib-(MLN518).html

$$$$
untitled.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (561)
2292

>  <Formula> (561)
C22H24BrFN4O2

>  <MolWeight> (561)
475.3539632

>  <Cat> (561)
S1046

>  <Name> (561)
Vandetanib (ZD6474)

>  <Synonyms> (561)
N/A

>  <Target> (561)
VEGFR

>  <Form> (561)
Free Base

>  <CAS> (561)
443913-73-3

>  <URL> (561)
http://www.selleckchem.com/products/Vandetanib.html

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (562)
2299

>  <Formula> (562)
C18H21N5O2

>  <MolWeight> (562)
339.39164

>  <Cat> (562)
S5365

>  <Name> (562)
Alogliptin

>  <CAS> (562)
850649-61-5

$$$$
Mozavaptan.cdx
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 29 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (563)
2304

>  <Formula> (563)
C27H29N3O2

>  <MolWeight> (563)
427.53806

>  <Cat> (563)
S2920

>  <Name> (563)
Mozavaptan

>  <Synonyms> (563)
N/A

>  <Target> (563)
Others

>  <Form> (563)
Free Base

>  <CAS> (563)
137975-06-5

>  <URL> (563)
http://www.selleckchem.com/products/mozavaptan.html

$$$$
DEPEN (penicillamine).cdx
csChFnd80/07312111292D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  9  1  6  0  0  0
M  END
>  <Mol_ID> (564)
2306

>  <Formula> (564)
C5H11NO2S

>  <MolWeight> (564)
149.21134

>  <Cat> (564)
S1853

>  <Name> (564)
Penicillamine (Cuprimine)

>  <Synonyms> (564)
Depen, Distamine, D-Mercaptovaline, D-Penamine, Kuprenil

>  <Target> (564)
Others

>  <Form> (564)
Free Base

>  <CAS> (564)
52-67-5

>  <URL> (564)
http://www.selleckchem.com/products/Penicillamine(Cuprimine).html

$$$$
Sarafloxacin hydrochloride.cdx
csChFnd80/07312111292D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4165    8.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (565)
2307

>  <Formula> (565)
C20H18ClF2N3O3

>  <MolWeight> (565)
421.8250264

>  <Cat> (565)
S1977

>  <Name> (565)
Sarafloxacin HCl

>  <Synonyms> (565)
N/A

>  <Target> (565)
Antifection

>  <Form> (565)
Hydrochloride

>  <CAS> (565)
91296-87-6

>  <URL> (565)
http://www.selleckchem.com/products/sarafloxacin-hydrochloride.html

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/07312111292D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4641    2.6922    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  2  0  0  0  0
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 11 15  1  0  0  0  0
  5  8  2  0  0  0  0
M  END
>  <Mol_ID> (566)
2316

>  <Formula> (566)
C11H6F3NO2S

>  <MolWeight> (566)
273.2310496

>  <Cat> (566)
S8005

>  <Name> (566)
SMI-4a

>  <Synonyms> (566)
N/A

>  <Target> (566)
Pim

>  <Form> (566)
Free Base

>  <CAS> (566)
438190-29-5

>  <URL> (566)
http://www.selleckchem.com/products/smi-4a.html

$$$$
VE-821.cdx
csChFnd80/07312111292D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (567)
2317

>  <Formula> (567)
C18H16N4O3S

>  <MolWeight> (567)
368.40964

>  <Cat> (567)
S8007

>  <Name> (567)
VE-821

>  <Synonyms> (567)
N/A

>  <Target> (567)
ATM/ATR

>  <Form> (567)
Free Base

>  <CAS> (567)
1232410-49-9

>  <URL> (567)
http://www.selleckchem.com/products/ve-821.html

$$$$
ACY-1215.cdx
csChFnd80/07312111292D

 32 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (568)
2321

>  <Formula> (568)
C24H27N5O3

>  <MolWeight> (568)
433.50288

>  <Cat> (568)
S8001

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1143532-39-1

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>  <Synonyms> (573)
N/A

>  <Target> (573)
Rac

>  <Form> (573)
HCl

>  <CAS> (573)
1177865-17-6

>  <URL> (573)
http://www.selleckchem.com/products/nsc-23766.html

$$$$
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>  <Mol_ID> (574)
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>  <Formula> (574)
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>  <MolWeight> (574)
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>  <Cat> (574)
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>  <Name> (574)
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>  <Synonyms> (574)
N/A

>  <Target> (574)
Bcl-2

>  <Form> (574)
Free Base

>  <CAS> (574)
1257044-40-8

>  <URL> (574)
http://www.selleckchem.com/products/abt-199.html

$$$$
Birinapant (TL32711).cdx
csChFnd80/07312111292D

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Birinapant (TL32711)

>  <Synonyms> (575)
N/A

>  <Target> (575)
Caspase

>  <Form> (575)
Free Base

>  <CAS> (575)
1260251-31-7

>  <URL> (575)
http://www.selleckchem.com/products/birinapant-tl32711.html

$$$$
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>  <Formula> (576)
C25H32N4O7S

>  <MolWeight> (576)
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>  <Cat> (576)
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>  <Name> (576)
Oprozomib (ONX 0912)

>  <Synonyms> (576)
N/A

>  <Target> (576)
Proteasome

>  <Form> (576)
Free Base

>  <CAS> (576)
935888-69-0

>  <URL> (576)
http://www.selleckchem.com/products/oprozomib-onx-0912.html

$$$$
VX661.cdx
csChFnd80/07312111292D

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C26H27F3N2O6

>  <MolWeight> (577)
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CFTR

>  <Form> (577)
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>  <CAS> (577)
1152311-62-0

>  <URL> (577)
http://www.selleckchem.com/products/vx-661.html

$$$$
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>  <MolWeight> (578)
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>  <Cat> (578)
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>  <Synonyms> (578)
N/A

>  <Target> (578)
BET

>  <Form> (578)
Free Base

>  <CAS> (578)
1268524-70-4

>  <URL> (578)
http://www.selleckchem.com/products/jq1.html

$$$$
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M  END
>  <Mol_ID> (579)
2353

>  <Formula> (579)
C24H28ClN5O2

>  <MolWeight> (579)
453.96442

>  <Cat> (579)
S7070

>  <Name> (579)
GSK J4 HCl

>  <Synonyms> (579)
N/A

>  <Target> (579)
Histone Demethylase

>  <Form> (579)
Hydrochloride

>  <CAS> (579)
1373423-53-0(free base)

>  <URL> (579)
http://www.selleckchem.com/products/gsk-j4-hcl.html

$$$$
STATTIC.cdx
csChFnd80/07312111292D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (580)
2354

>  <Formula> (580)
C8H5NO4S

>  <MolWeight> (580)
211.1946

>  <Cat> (580)
S7024

>  <Name> (580)
Stattic

>  <Synonyms> (580)
N/A

>  <Target> (580)
STAT

>  <Form> (580)
Free Base

>  <CAS> (580)
19983-44-9

>  <URL> (580)
http://www.selleckchem.com/products/stattic.html

$$$$
Terbutaline sulfate.cdx
csChFnd80/07312111292D

 37 36  0  0  0  0  0  0  0  0999 V2000
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   10.1566   11.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3733    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (581)
2363

>  <Formula> (581)
C24H40N2O10S

>  <MolWeight> (581)
548.6468

>  <Cat> (581)
S4127

>  <Name> (581)
Terbutaline Sulfate

>  <Synonyms> (581)
N/A

>  <Target> (581)
Adrenergic Receptor

>  <Form> (581)
Sulfate

>  <CAS> (581)
23031-32-5 

>  <URL> (581)
https://www.selleckchem.com/products/terbutaline-sulfate.html

$$$$
(-)-Blebbistatin.cdx
csChFnd80/07312111292D

 22 25  0  0  0  0  0  0  0  0999 V2000
    7.8947    2.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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M  END
>  <Mol_ID> (582)
2368

>  <Formula> (582)
C18H16N2O2

>  <MolWeight> (582)
292.33184

>  <Cat> (582)
S7099

>  <Name> (582)
(-)-Blebbistatin

>  <Synonyms> (582)
N/A

>  <Target> (582)
ATPase

>  <Form> (582)
Free Base

>  <CAS> (582)
856925-71-8

>  <URL> (582)
https://www.selleckchem.com/products/blebbistatin.html

$$$$
GDC-0349.cdx
csChFnd80/07312111292D

 33 37  0  0  0  0  0  0  0  0999 V2000
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   11.4141   12.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (583)
2369

>  <Formula> (583)
C24H32N6O3

>  <MolWeight> (583)
452.54928

>  <Cat> (583)
S8040

>  <Name> (583)
GDC-0349

>  <Synonyms> (583)
RG7603

>  <Target> (583)
mTOR

>  <Form> (583)
Free Base

>  <CAS> (583)
1207360-89-1

>  <URL> (583)
https://www.selleckchem.com/products/gdc-0349.html

$$$$
AZD 2461.cdx
csChFnd80/07312111292D

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PARP

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Free Base

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1174043-16-3

>  <URL> (584)
https://www.selleckchem.com/products/azd2461.html

$$$$
Embelin.cdx
csChFnd80/07312111292D

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2371

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C17H26O4

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294.38594

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S7025

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Embelin

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Embelic Acid

>  <Target> (585)
IAP

>  <Form> (585)
Free Base

>  <CAS> (585)
550-24-3

>  <URL> (585)
https://www.selleckchem.com/products/embelin.html

$$$$
NVP-TAE684.cdx
csChFnd80/07312111292D

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2372

>  <Formula> (586)
C30H40ClN7O3S

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S1108

>  <Name> (586)
TAE684 (NVP-TAE684)

>  <Synonyms> (586)
N/A 

>  <Target> (586)
ALK 

>  <Form> (586)
Free Base

>  <CAS> (586)
761439-42-3

>  <URL> (586)
http://www.selleckchem.com/products/NVP-TAE684.html

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/07312111292D

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2379

>  <Formula> (587)
C16H15BrClN5O4S

>  <MolWeight> (587)
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PIK-75 

>  <Synonyms> (587)
N/A

>  <Target> (587)
PI3K, DNA-PK

>  <Form> (587)
Hydrochloride

>  <CAS> (587)
372196-77-5

>  <URL> (587)
http://www.selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
Imiquimod.cdx
csChFnd80/07312111292D

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    1.2124    0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3999    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7646    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6981    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  5  1  0  0  0  0
  6 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (588)
2380

>  <Formula> (588)
C14H16N4

>  <MolWeight> (588)
240.30364

>  <Cat> (588)
S1211

>  <Name> (588)
Imiquimod

>  <Synonyms> (588)
Aldara

>  <Target> (588)
Immunology & Inflammation related

>  <Form> (588)
Free Base

>  <CAS> (588)
99011-02-6

>  <URL> (588)
http://www.selleckchem.com/products/Imiquimod.html

$$$$
Carboplatin.cdx
csChFnd80/07312111292D

 13 10  0  0  0  0  0  0  0  0999 V2000
    3.2875    2.4207    0.0000 Pt  0  2  0  0  0  0  0  0  0  0  0  0
    3.9875    1.2082    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3875    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.6331    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0851    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0851    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0674    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774    3.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
>  <Mol_ID> (589)
2382

>  <Formula> (589)
C6H12N2O4Pt

>  <MolWeight> (589)
371.24848

>  <Cat> (589)
S1215

>  <Name> (589)
Carboplatin

>  <Synonyms> (589)
Paraplatin

>  <Target> (589)
DNA/RNA Synthesis

>  <Form> (589)
Free Base

>  <CAS> (589)
41575-94-4

>  <URL> (589)
http://www.selleckchem.com/products/Carboplatin.html

$$$$
Eloxatin (Oxaliplatin).cdx
csChFnd80/07312111292D

 15 13  0  0  0  0  0  0  0  0999 V2000
    7.6418    1.5200    0.0000 Pt  0  2  0  0  0  0  0  0  0  0  0  0
    8.4646    0.3874    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7961    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    2.6527    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9248    3.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9248    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  6  0  0  0
 12 15  1  1  0  0  0
M  END
>  <Mol_ID> (590)
2383

>  <Formula> (590)
C8H14N2O4Pt

>  <MolWeight> (590)
397.28576

>  <Cat> (590)
S1224

>  <Name> (590)
Oxaliplatin (Eloxatin)

>  <Synonyms> (590)
Eloxatin

>  <Target> (590)
DNA/RNA Synthesis 

>  <Form> (590)
Free Base

>  <CAS> (590)
61825-94-3

>  <URL> (590)
http://www.selleckchem.com/products/Eloxatin.html

$$$$
Oxibendazole.cdx
csChFnd80/07312111292D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8329    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5073    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9024    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8097    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (591)
2386

>  <Formula> (591)
C12H15N3O3

>  <MolWeight> (591)
249.2658

>  <Cat> (591)
S1851

>  <Name> (591)
Oxibendazole

>  <Synonyms> (591)
N/A

>  <Target> (591)
Others

>  <Form> (591)
Free Base

>  <CAS> (591)
20559-55-1

>  <URL> (591)
http://www.selleckchem.com/products/oxibendazole.html

$$$$
Ketoconazole.cdx
csChFnd80/07312111292D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.3005   11.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382    9.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    9.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428   10.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528   11.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   12.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   13.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   14.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   13.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718   12.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617   11.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476   14.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087   16.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2669    8.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6145    8.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6045    7.4278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6045    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7589    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    7.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6356    5.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5724    6.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8724    7.2761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5030    6.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 20 23  1  1  0  0  0
 20 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (592)
2395

>  <Formula> (592)
C26H28Cl2N4O4

>  <MolWeight> (592)
531.43092

>  <Cat> (592)
S1353

>  <Name> (592)
Ketoconazole

>  <Synonyms> (592)
Nizoral, Extina, Xolegel, Kuric

>  <Target> (592)
P450

>  <Form> (592)
Free Base

>  <CAS> (592)
65277-42-1

>  <URL> (592)
http://www.selleckchem.com/products/Ketoconazole.html

$$$$
Dorzolamide HCL.cdx
csChFnd80/07312111292D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9646    1.4798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    2.6124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5826    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5570    2.4534    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  2 17  1  1  0  0  0
  3 18  2  0  0  0  0
  3 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (593)
2398

>  <Formula> (593)
C10H17ClN2O4S3

>  <MolWeight> (593)
360.90098

>  <Cat> (593)
S1375

>  <Name> (593)
Dorzolamide HCL

>  <Synonyms> (593)
Trusopt, Cosopt

>  <Target> (593)
Carbonic Anhydrase

>  <Form> (593)
Hydrochloride

>  <CAS> (593)
130693-82-2

>  <URL> (593)
http://www.selleckchem.com/products/Dorzolamide-HCL.html

$$$$
CHIBROXIN (norfloxacin).cdx
csChFnd80/07312111292D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (594)
2407

>  <Formula> (594)
C16H18FN3O3

>  <MolWeight> (594)
319.3308232

>  <Cat> (594)
S1509

>  <Name> (594)
Norfloxacin (Norxacin)

>  <Synonyms> (594)
Chibroxin, MK-366, Baccidal, Sebercim, Zoroxin 

>  <Target> (594)
Others

>  <Form> (594)
Free Base

>  <CAS> (594)
70458-96-7

>  <URL> (594)
http://www.selleckchem.com/products/Norfloxacin(Norxacin).html

$$$$
Cidofovir .cdx
csChFnd80/07312111292D

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  1  7  1  0  0  0  0
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M  END
>  <Mol_ID> (595)
2408

>  <Formula> (595)
C8H14N3O6P

>  <MolWeight> (595)
279.187021

>  <Cat> (595)
S1516

>  <Name> (595)
Cidofovir (Vistide)

>  <Synonyms> (595)
Vistide

>  <Target> (595)
Others

>  <Form> (595)
Free Base

>  <CAS> (595)
113852-37-2

>  <URL> (595)
http://www.selleckchem.com/products/Cidofovir.html

$$$$
CCT129202.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (596)
2410

>  <Formula> (596)
C23H25ClN8OS

>  <MolWeight> (596)
497.0156

>  <Cat> (596)
S1519

>  <Name> (596)
CCT129202

>  <Synonyms> (596)
N/A

>  <Target> (596)
Aurora Kinase

>  <Form> (596)
Free Base

>  <CAS> (596)
942947-93-5

>  <URL> (596)
http://www.selleckchem.com/products/CCT129202.html

$$$$
ALDOMET (methyldopa).cdx
csChFnd80/07312111292D

 15 15  0  0  0  0  0  0  0  0999 V2000
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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M  END
>  <Mol_ID> (597)
2417

>  <Formula> (597)
C10H13NO4

>  <MolWeight> (597)
211.21452

>  <Cat> (597)
S1642

>  <Name> (597)
Methyldopa (Aldomet)

>  <Synonyms> (597)
Aldoril 

>  <Target> (597)
Others

>  <Form> (597)
Free Base

>  <CAS> (597)
555-30-6

>  <URL> (597)
http://www.selleckchem.com/products/Methyldopa(Aldomet).html

$$$$
DEMADEX (torsemide).cdx
csChFnd80/07312111292D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (598)
2419

>  <Formula> (598)
C16H20N4O3S

>  <MolWeight> (598)
348.42

>  <Cat> (598)
S1698

>  <Name> (598)
Torsemide (Demadex)

>  <Synonyms> (598)
Demadex

>  <Target> (598)
Others

>  <Form> (598)
Free Base

>  <CAS> (598)
56211-40-6

>  <URL> (598)
http://www.selleckchem.com/products/Torsemide(Demadex).html

$$$$
EPLERENONE (eplerenone).cdx
csChFnd80/07312111292D

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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
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 11 32  1  6  0  0  0
M  END
>  <Mol_ID> (599)
2420

>  <Formula> (599)
C24H30O6

>  <MolWeight> (599)
414.4914

>  <Cat> (599)
S1707

>  <Name> (599)
Eplerenone

>  <Synonyms> (599)
Inspra

>  <Target> (599)
Glucocorticoid Receptor

>  <Form> (599)
Free Base

>  <CAS> (599)
107724-20-9

>  <URL> (599)
http://www.selleckchem.com/products/Eplerenone(Inspra).html

$$$$
Rheochrysidin.cdx
csChFnd80/07312111292D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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  1 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
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 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (600)
2428

>  <Formula> (600)
C16H12O5

>  <MolWeight> (600)
284.26348

>  <Cat> (600)
S2395

>  <Name> (600)
Rheochrysidin (Physcione)

>  <Synonyms> (600)
Physcion, Physcione, Parietin, Emodin 3-methyl ether, NSC 251670 

>  <Target> (600)
Others

>  <Form> (600)
Free Base

>  <CAS> (600)
521-61-9

>  <URL> (600)
http://www.selleckchem.com/products/Rheochrysidin-Physcione.html

$$$$
Fudosteine.cdx
csChFnd80/07312111292D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.1024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (601)
2429

>  <Formula> (601)
C6H13NO3S

>  <MolWeight> (601)
179.23732

>  <Cat> (601)
S2129

>  <Name> (601)
Fudosteine

>  <Synonyms> (601)
N/A

>  <Target> (601)
Others

>  <Form> (601)
Free Base

>  <CAS> (601)
13189-98-5

>  <URL> (601)
http://www.selleckchem.com/products/Fudosteine.html

$$$$
Neratinib.cdx
csChFnd80/07312111292D

 40 43  0  0  0  0  0  0  0  0999 V2000
    7.2536    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
  1 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 16 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
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 30 25  1  0  0  0  0
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 39 34  1  0  0  0  0
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M  END
>  <Mol_ID> (602)
2432

>  <Formula> (602)
C30H29ClN6O3

>  <MolWeight> (602)
557.04266

>  <Cat> (602)
S2150

>  <Name> (602)
Neratinib (HKI-272)

>  <Synonyms> (602)
N/A 

>  <Target> (602)
HER2, EGFR

>  <Form> (602)
Free Base

>  <CAS> (602)
698387-09-6

>  <URL> (602)
http://www.selleckchem.com/products/Neratinib(HKI-272).html

$$$$
Itraconazole.cdx
csChFnd80/07312111292D

 49 55  0  0  0  0  0  0  0  0999 V2000
   13.1467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
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 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
  8 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 33 36  1  1  0  0  0
 33 37  1  6  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 42 43  1  0  0  0  0
 40 44  1  0  0  0  0
 36 45  1  0  0  0  0
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 48 49  2  0  0  0  0
 49 45  1  0  0  0  0
M  END
>  <Mol_ID> (603)
2437

>  <Formula> (603)
C35H38Cl2N8O4

>  <MolWeight> (603)
705.63342

>  <Cat> (603)
S2476

>  <Name> (603)
Itraconazole (Sporanox)

>  <Synonyms> (603)
Sporanox

>  <Target> (603)
P450 (e.g. CYP17)

>  <Form> (603)
Free Base

>  <CAS> (603)
84625-61-6

>  <URL> (603)
http://www.selleckchem.com/products/Itraconazole(Sporanox).html

$$$$
Methacycline hydrochloride.cdx
csChFnd80/07312111292D

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.8771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.5771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.5771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.4771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4971    8.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4770    8.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1499    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 17  1  0  0  0  0
  3 22  1  0  0  0  0
 10 23  2  0  0  0  0
  7 24  2  0  0  0  0
 15 25  2  0  0  0  0
 19 26  2  0  0  0  0
  9 27  1  6  0  0  0
 14 28  1  6  0  0  0
 13 29  1  6  0  0  0
 18 30  1  6  0  0  0
 12 31  1  6  0  0  0
 11 32  1  0  0  0  0
  7  8  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (604)
2440

>  <Formula> (604)
C22H23ClN2O8

>  <MolWeight> (604)
478.87962

>  <Cat> (604)
S2527

>  <Name> (604)
Methacycline hydrochloride (Physiomycine)

>  <Synonyms> (604)
Adriamicina, Ciclobiotic, Germiciclin, Londomycin, Metacyclin hydrochloride, Metadomus, Methacycline 

>  <Target> (604)
Antifection

>  <Form> (604)
Hydrochloride 

>  <CAS> (604)
3963-95-9

>  <URL> (604)
http://www.selleckchem.com/products/Methacycline-hydrochloride-Physiomycine.html

$$$$
7-Aminocephalosporanic acid.cdx
csChFnd80/07312111292D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3865    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5990    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5990    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8072    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0196    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2278    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4361    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6443    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4361    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 18  1  6  0  0  0
  2 19  1  1  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (605)
2441

>  <Formula> (605)
C10H12N2O5S

>  <MolWeight> (605)
272.27768

>  <Cat> (605)
S2530

>  <Name> (605)
7-Aminocephalosporanic acid

>  <Synonyms> (605)
7-ACA 

>  <Target> (605)
Others

>  <Form> (605)
Free Base

>  <CAS> (605)
957-68-6

>  <URL> (605)
http://www.selleckchem.com/products/7-Aminocephalosporanic-acid.html

$$$$
untitled.cdx
csChFnd80/07312111292D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (606)
2445

>  <Formula> (606)
C19H12F4N4O2

>  <MolWeight> (606)
404.3177928

>  <Cat> (606)
S6005

>  <Name> (606)
VX-702

>  <Synonyms> (606)
N/A

>  <Target> (606)
p38 MAPK 

>  <Form> (606)
Free Base

>  <CAS> (606)
745833-23-2

>  <URL> (606)
http://www.selleckchem.com/products/VX-702.html

$$$$
PK-1587.cdx
csChFnd80/07312111292D

 45 50  0  0  0  0  0  0  0  0999 V2000
    3.6331    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    3.4903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1571    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9984    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2066    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  7  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 36  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
>  <Mol_ID> (607)
2450

>  <Formula> (607)
C32H41N9O4

>  <MolWeight> (607)
615.72584

>  <Cat> (607)
S2628

>  <Name> (607)
PF-05212384 (PKI-587)

>  <Synonyms> (607)
N/A 

>  <Target> (607)
mTOR, PI3K

>  <Form> (607)
Free Base

>  <CAS> (607)
1197160-78-3

>  <URL> (607)
http://www.selleckchem.com/products/pki587.html

$$$$
SCH 900776.cdx
csChFnd80/07312111292D

 23 26  0  0  0  0  0  0  0  0999 V2000
    5.9324    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9324    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3573    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3573    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9324    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9324    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3573    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3573    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5655    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5655    4.1976    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.8538    8.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4614    8.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920    7.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5274    6.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870    7.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9579    5.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  5 13  1  0  0  0  0
  4 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17  1  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (608)
2455

>  <Formula> (608)
C15H18BrN7

>  <MolWeight> (608)
376.25432

>  <Cat> (608)
S2735

>  <Name> (608)
MK-8776 (SCH 900776)

>  <Synonyms> (608)
N/A

>  <Target> (608)
CHK

>  <Form> (608)
Free Base

>  <CAS> (608)
891494-63-6

>  <URL> (608)
http://www.selleckchem.com/products/sch-900776.html

$$$$
Meclizine dihydrochloride.cdx
csChFnd80/07312111292D

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6827    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (609)
2458

>  <Formula> (609)
C25H29Cl3N2

>  <MolWeight> (609)
463.87016

>  <Cat> (609)
S1986

>  <Name> (609)
Meclizine dihydrochloride

>  <Synonyms> (609)
N/A

>  <Target> (609)
Others

>  <Form> (609)
Dihydrochloride

>  <CAS> (609)
1104-22-9

>  <URL> (609)
http://www.selleckchem.com/products/meclizine-dihydrochloride.html

$$$$
Flubendazole.cdx
csChFnd80/07312111292D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5573    2.5628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9496    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5190    3.6954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6472    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0423    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  4 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  4  1  0  0  0  0
  7 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (610)
2465

>  <Formula> (610)
C16H12FN3O3

>  <MolWeight> (610)
313.2831832

>  <Cat> (610)
S1837

>  <Name> (610)
Flubendazole (Flutelmium)

>  <Synonyms> (610)
N/A 

>  <Target> (610)
Others

>  <Form> (610)
Free Base

>  <CAS> (610)
31430-15-6

>  <URL> (610)
http://www.selleckchem.com/products/flubendazole-flutelmium.html

$$$$
Clindamycin phosphate.cdx
csChFnd80/07312111292D

 31 32  0  0  0  0  0  0  0  0999 V2000
    4.0034    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0034    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2158    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4282    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4282    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2158    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6407    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6407    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8531    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0655    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8531    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2738    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5527    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4895    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7895    4.4810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4201    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158    6.2951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3570    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8428    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7445    5.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3119    7.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    4.8976    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  9 11  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  6  0  0  0
 15 13  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
  2 20  1  6  0  0  0
  1 21  1  1  0  0  0
  6 22  1  1  0  0  0
 18 23  1  1  0  0  0
 22 24  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (611)
2468

>  <Formula> (611)
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Clindamycin phosphate

>  <Synonyms> (611)
N/A

>  <Target> (611)
Antifection

>  <Form> (611)
Free Base

>  <CAS> (611)
24729-96-2

>  <URL> (611)
http://www.selleckchem.com/products/clindamycin-phosphate.html

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CCT137690

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N/A

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Aurora Kinase

>  <Form> (612)
Free Base

>  <CAS> (612)
1095382-05-0

>  <URL> (612)
http://www.selleckchem.com/products/cct137690.html

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P22077

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N/A

>  <Target> (613)
DUB

>  <Form> (613)
Free Base

>  <CAS> (613)
1247819-59-5

>  <URL> (613)
http://www.selleckchem.com/products/p22077.html

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PR-619

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N/A

>  <Target> (614)
DUB

>  <Form> (614)
Free Base

>  <CAS> (614)
2645-32-1

>  <URL> (614)
http://www.selleckchem.com/products/pr-619.html

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Proflavine Hemisulfate

>  <Synonyms> (615)
N/A

>  <Target> (615)
Antifection

>  <Form> (615)
Sulfate

>  <CAS> (615)
1811-28-5

>  <URL> (615)
http://www.selleckchem.com/products/proflavine-hemisulfate.html

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M  END
>  <Mol_ID> (616)
2487

>  <Formula> (616)
C25H34N6O3S

>  <MolWeight> (616)
498.64086

>  <Cat> (616)
S7010

>  <Name> (616)
GDC-0152

>  <Synonyms> (616)
N/A

>  <Target> (616)
IAP

>  <Form> (616)
Free Base

>  <CAS> (616)
873652-48-3

>  <URL> (616)
http://www.selleckchem.com/products/gdc-0152.html

$$$$
S2597-Oseltamivir phosphate.cdx
csChFnd80/07312111292D

 27 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (617)
2501

>  <Formula> (617)
C16H31N2O8P

>  <MolWeight> (617)
410.399701

>  <Cat> (617)
S2597

>  <Name> (617)
Oseltamivir Phosphate

>  <Synonyms> (617)
N/A

>  <Target> (617)
Antifection

>  <Form> (617)
Phosphate salt

>  <CAS> (617)
204255-11-8

>  <URL> (617)
http://www.selleckchem.com/products/oseltamivir-phosphate-Tamiflu.html

$$$$
Dibutyryl-cAMP.cdx
csChFnd80/07312111292D

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M  CFW  16 BOND_GSTEREO 5
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M  END
>  <Mol_ID> (618)
2510

>  <Formula> (618)
C18H23N5NaO8P

>  <MolWeight> (618)
491.367451

>  <Cat> (618)
S7858

>  <Name> (618)
Dibutyryl-cAMP (Bucladesine)

>  <Synonyms> (618)
dbcAMP

>  <Target> (618)
PKA

>  <Form> (618)
sodium salt

>  <CAS> (618)
16980-89-5

>  <URL> (618)
http://www.selleckchem.com/products/dibutyryl-camp-bucladesine.html

$$$$
Oltipraz.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (619)
2522

>  <Formula> (619)
C8H6N2S3

>  <MolWeight> (619)
226.34164

>  <Cat> (619)
S7864

>  <Name> (619)
Oltipraz

>  <Synonyms> (619)
N/A

>  <Target> (619)
Nrf2

>  <Form> (619)
Free Base

>  <CAS> (619)
64224-21-1

>  <URL> (619)
http://www.selleckchem.com/products/oltipraz.html

$$$$
GDC-0032 (RG-7604).cdx
csChFnd80/07312111292D

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M  END
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2527

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C24H28N8O2

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GDC-0032

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RG7604

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PI3K

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Free Base

>  <CAS> (620)
1282512-48-4

>  <URL> (620)
http://www.selleckchem.com/products/gdc-0032.html

$$$$
SB239063.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (621)
2541

>  <Formula> (621)
C20H21FN4O2

>  <MolWeight> (621)
368.4047432

>  <Cat> (621)
S7741

>  <Name> (621)
SB239063

>  <Synonyms> (621)
N/A

>  <Target> (621)
p38 MAPK

>  <Form> (621)
Free Base

>  <CAS> (621)
193551-21-2

>  <URL> (621)
http://www.selleckchem.com/products/sb239063.html

$$$$
ONC201.cdx
csChFnd80/07312111292D

 29 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (622)
2549

>  <Formula> (622)
C24H26N4O

>  <MolWeight> (622)
386.48944

>  <Cat> (622)
S7963

>  <Name> (622)
TIC10

>  <Synonyms> (622)
N/A

>  <Target> (622)
Akt

>  <Form> (622)
Free Base

>  <CAS> (622)
1616632-77-9

>  <URL> (622)
http://www.selleck.cn/products/tic-10.html

$$$$
S3891 Vincamine.cdx
csChFnd80/07312111292D

 27 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (623)
2592

>  <Formula> (623)
C21H26N2O3

>  <MolWeight> (623)
354.44274

>  <Cat> (623)
S3891

>  <Name> (623)
Vincamine

>  <Synonyms> (623)
Angiopac, Devincan, Equipur, Minorin, Novicet, Oxybral, Perval, Sostenil, Tripervan

>  <Target> (623)
Others

>  <Form> (623)
free base

>  <CAS> (623)
1617-90-9

>  <URL> (623)
http://www.selleckchem.com/products/vincamine.html

$$$$
Bromosporine.cdx
csChFnd80/07312111292D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (624)
2602

>  <Formula> (624)
C17H20N6O4S

>  <MolWeight> (624)
404.4435

>  <Cat> (624)
S7233

>  <Name> (624)
Bromosporine

>  <Synonyms> (624)
N/A

>  <Target> (624)
Epigenetic Reader Domain

>  <Form> (624)
Free Base

>  <URL> (624)
http://www.selleckchem.com/products/bromosporine.html

$$$$
Minocycline hydrochloride.cdx
csChFnd80/07312111292D

 36 38  0  0  0  0  0  0  0  0999 V2000
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Minocycline HCl

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Antifectio

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Hydrochloride

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13614-98-7

>  <URL> (625)
http://www.selleckchem.com/products/minocycline-hcl.html

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p53

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Free Base

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71555-25-4

>  <URL> (626)
http://www.selleckchem.com/products/nsc319726.html

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SKI II (SphK-I2).cdx
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C15H11ClN2OS

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SKI II

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SphK-I2, Sphingosine Kinase Inhibitor 2

>  <Target> (627)
S1P Receptor

>  <Form> (627)
Free Base

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312636-16-1

>  <URL> (627)
http://www.selleckchem.com/products/ski-ii.html

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GW501516.cds
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GW501516

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N/A

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PPAR¦Ä

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free base

>  <CAS> (628)
317318-70-0

>  <URL> (628)
http://selleckchem.com/products/.html

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MEK

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606143-89-9

>  <URL> (629)
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ATPase

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>  <Target> (631)
P-gp

>  <Form> (631)
Free Base

>  <CAS> (631)
895158-95-9

>  <URL> (631)
http://www.selleckchem.com/products/sc144.html

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I-BET-762

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GSK525762, GSK525762A

>  <Target> (632)
Epigenetic Reader Domain

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Free Base

>  <CAS> (632)
1260907-17-2

>  <URL> (632)
http://www.selleckchem.com/products/i-bet-762.html

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2625

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C18H19Na2O8P

>  <MolWeight> (633)
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>  <Name> (633)
Fosbretabulin (Combretastatin A4 Phosphate, 

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N/A

>  <Target> (633)
Microtubule Associated

>  <Form> (633)
Disodium salt

>  <CAS> (633)
168555-66-6

>  <URL> (633)
http://www.selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-dis

$$$$
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RepSox

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TGF-beta/Smad

>  <Form> (634)
Free Base

>  <CAS> (634)
446859-33-2

>  <URL> (634)
http://www.selleckchem.com/products/repsox.html

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csChFnd80/07312111292D

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2629

>  <Formula> (635)
C21H19FN4O

>  <MolWeight> (635)
362.4001632

>  <Cat> (635)
S7229

>  <Name> (635)
RGFP966

>  <Synonyms> (635)
N/A

>  <Target> (635)
HDAC

>  <Form> (635)
Free Base

>  <CAS> (635)
1396841-57-8

>  <URL> (635)
http://www.selleckchem.com/products/rgfp966.html

$$$$
AZD2858.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (636)
2631

>  <Formula> (636)
C21H23N7O3S

>  <MolWeight> (636)
453.51742

>  <Cat> (636)
S7253

>  <Name> (636)
AZD2858

>  <Synonyms> (636)
N/A

>  <Target> (636)
GSK-3

>  <Form> (636)
Free Base

>  <CAS> (636)
486424-20-8

>  <URL> (636)
http://www.selleckchem.com/products/azd2858.html

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/07312111292D

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>  <Mol_ID> (637)
2632

>  <Formula> (637)
C15H14O3

>  <MolWeight> (637)
242.26986

>  <Cat> (637)
S7261

>  <Name> (637)
Beta-Lapachone

>  <Synonyms> (637)
¦Â-Lapachone, ARQ-501

>  <Target> (637)
Topoisomerase

>  <Form> (637)
Free Base

>  <CAS> (637)
4707-32-8

>  <URL> (637)
http://www.selleckchem.com/products/beta-lapachone.html

$$$$
RAD51 inhibitor RI-1.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (638)
2638

>  <Formula> (638)
C14H11Cl3N2O3

>  <MolWeight> (638)
361.60774

>  <Cat> (638)
S8077

>  <Name> (638)
RI-1

>  <Synonyms> (638)
RAD51 inhibitor 1

>  <Target> (638)
Others

>  <Form> (638)
Free Base

>  <CAS> (638)
415713-60-9

>  <URL> (638)
http://www.selleckchem.com/products/ri-1.html

$$$$
Ro 31-8220 mesylate.cdx
csChFnd80/07312111292D

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   12.6871    1.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 17 28  1  0  0  0  0
 10 27  2  0  0  0  0
 24 30  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (639)
2639

>  <Formula> (639)
C26H27N5O5S2

>  <MolWeight> (639)
553.65308

>  <Cat> (639)
S7207

>  <Name> (639)
Ro 31-8220 Mesylate

>  <Synonyms> (639)
Bisindolylmaleimide IX Mesylate

>  <Target> (639)
PKC

>  <Form> (639)
Mesylate

>  <CAS> (639)
138489-18-6

>  <URL> (639)
http://www.selleckchem.com/products/ro-31-8220-mesylate.html

$$$$
Bardoxolone Methyl.cdx
csChFnd80/07312111292D

 40 44  0  0  0  0  0  0  0  0999 V2000
    9.7022    7.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157    8.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1271    7.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1251    5.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9136    5.2628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9095    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6960    3.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    3.8629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    3.1633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2691    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    1.7683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6308    1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189    1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    3.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    3.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    3.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0598    3.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    5.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    5.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    5.2630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7007    5.9621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1310    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1310    3.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3302    5.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    7.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    1.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    4.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8140    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0205    9.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3302    6.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    2.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7007    4.5621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    6.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066    0.4160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
  1 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  5 23  1  1  0  0  0
 20 26  2  0  0  0  0
 14 27  2  0  0  0  0
 17 28  1  1  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
 33 34  3  0  0  0  0
 15 33  1  0  0  0  0
 25 35  1  0  0  0  0
  9 36  1  1  0  0  0
  8 37  1  6  0  0  0
 22 38  1  1  0  0  0
 21 39  1  1  0  0  0
 12 40  1  6  0  0  0
M  END
>  <Mol_ID> (640)
2641

>  <Formula> (640)
C32H43NO4

>  <MolWeight> (640)
505.68812

>  <Cat> (640)
S8078

>  <Name> (640)
Bardoxolone Methyl

>  <Synonyms> (640)
RTA 402, TP-155, NSC 713200, CDDO Methyl Ester

>  <Target> (640)
I¦ÊB/IKK

>  <Form> (640)
Free Base

>  <CAS> (640)
218600-53-4

>  <URL> (640)
http://www.selleckchem.com/products/bardoxolone-methyl.html

$$$$
SGI-1027.cdx
csChFnd80/07312111292D

 35 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
M  END
>  <Mol_ID> (641)
2643

>  <Formula> (641)
C27H23N7O

>  <MolWeight> (641)
461.51782

>  <Cat> (641)
S7276

>  <Name> (641)
SGI-1027

>  <Synonyms> (641)
DNA Methyltransferase Inhibitor II

>  <Target> (641)
DNA Methyltransferase

>  <Form> (641)
Free Base

>  <CAS> (641)
1020149-73-8

>  <URL> (641)
http://www.selleckchem.com/products/sgi-1027.html

$$$$
ETP-46464.cdx
csChFnd80/07312111292D

 36 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974    3.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4874    1.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  3  0  0  0  0
 12 36  2  0  0  0  0
M  END
>  <Mol_ID> (642)
2645

>  <Formula> (642)
C30H22N4O2

>  <MolWeight> (642)
470.52128

>  <Cat> (642)
S8050

>  <Name> (642)
ETP-46464

>  <Synonyms> (642)
N/A

>  <Target> (642)
mTOR

>  <Form> (642)
Free Base

>  <CAS> (642)
1345675-02-6

>  <URL> (642)
http://www.selleckchem.com/products/etp-46464.html

$$$$
Golgicide A.cdx
csChFnd80/07312111292D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3583    3.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  9 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 10  1  0  0  0  0
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 12 22  1  1  0  0  0
 11 23  1  1  0  0  0
M  END
>  <Mol_ID> (643)
2646

>  <Formula> (643)
C17H14F2N2

>  <MolWeight> (643)
284.3032664

>  <Cat> (643)
S7266

>  <Name> (643)
Golgicide A

>  <Synonyms> (643)
N/A

>  <Target> (643)
ATPase

>  <Form> (643)
Free Base

>  <CAS> (643)
1139889-93-2

>  <URL> (643)
http://www.selleckchem.com/products/golgicide-a.html

$$$$
XL388.cdx
csChFnd80/07312111292D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3608    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3331    1.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    2.8342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3608    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5955    3.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0858    5.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9751    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4866    2.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8709    2.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7438    3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2323    4.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8480    4.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1022    5.6937    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0554    4.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4234    1.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8234    1.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
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 10 11  2  0  0  0  0
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 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 18 12  1  0  0  0  0
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 26 21  1  0  0  0  0
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 25 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (644)
2647

>  <Formula> (644)
C23H22FN3O4S

>  <MolWeight> (644)
455.5018832

>  <Cat> (644)
S7035

>  <Name> (644)
XL388

>  <Synonyms> (644)
N/A

>  <Target> (644)
mTOR

>  <Form> (644)
Free Base

>  <CAS> (644)
1251156-08-7

>  <URL> (644)
http://www.selleckchem.com/products/xl388.html

$$$$
CO-1686(AVL-301).cdx
csChFnd80/07312111292D

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.1124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.6876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8 10  1  0  0  0  0
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M  END
>  <Mol_ID> (645)
2648

>  <Formula> (645)
C27H28F3N7O3

>  <MolWeight> (645)
555.5515296

>  <Cat> (645)
S7284

>  <Name> (645)
Rociletinib (CO-1686, AVL-301)

>  <Synonyms> (645)
CNX-419, AVL-301

>  <Target> (645)
EGFR

>  <Form> (645)
Free Base

>  <CAS> (645)
1374640-70-6

>  <URL> (645)
http://www.selleckchem.com/products/co-1686.html

$$$$
KPT-185.cdx
csChFnd80/07312111292D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5124    3.6876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (646)
2651

>  <Formula> (646)
C16H16F3N3O3

>  <MolWeight> (646)
355.3117496

>  <Cat> (646)
S7125

>  <Name> (646)
KPT-185

>  <Synonyms> (646)
N/A

>  <Target> (646)
CRM1

>  <Form> (646)
Free Base

>  <CAS> (646)
1333151-73-7

>  <URL> (646)
http://www.selleckchem.com/products/kpt-185.html

$$$$
KPT-276.cdx
csChFnd80/07312111292D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (647)
2652

>  <Formula> (647)
C16H10F8N4O

>  <MolWeight> (647)
426.2640256

>  <Cat> (647)
S7251

>  <Name> (647)
KPT-276

>  <Synonyms> (647)
N/A

>  <Target> (647)
CRM1

>  <Form> (647)
Free Base

>  <CAS> (647)
1421919-75-6

>  <URL> (647)
http://www.selleckchem.com/products/kpt-276.html

$$$$
Skepinone-L.cdx
csChFnd80/07312111292D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (648)
2653

>  <Formula> (648)
C24H21F2NO4

>  <MolWeight> (648)
425.4246464

>  <Cat> (648)
S7214

>  <Name> (648)
Skepinone-L

>  <Synonyms> (648)
N/A

>  <Target> (648)
p38 MAPK

>  <Form> (648)
Free Base

>  <CAS> (648)
1221485-83-1

>  <URL> (648)
http://www.selleckchem.com/products/skepinone-l.html

$$$$
aminacrine.cdx
csChFnd80/07312111292D

 15 17  0  0  0  0  0  0  0  0999 V2000
    4.8275    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (649)
2655

>  <Formula> (649)
C13H10N2

>  <MolWeight> (649)
194.2319

>  <Cat> (649)
S4303

>  <Name> (649)
9-Aminoacridine
9-Aminoacridine
Aminoacrid

>  <Synonyms> (649)
Aminacrine

>  <Target> (649)
Others

>  <Form> (649)
Free Base

>  <CAS> (649)
90-45-9

>  <URL> (649)
http://www.selleckchem.com/products/9-aminoacridine.html

$$$$
bendroflumethiazide.cdx
csChFnd80/07312111292D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.9450    2.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (650)
2658

>  <Formula> (650)
C15H14F3N3O4S2

>  <MolWeight> (650)
421.4145696

>  <Cat> (650)
S4387

>  <Name> (650)
bendroflumethiazide

>  <Synonyms> (650)
Bendrofluazide

>  <Target> (650)
Others

>  <Form> (650)
Free Base

>  <CAS> (650)
73-48-3

>  <URL> (650)
http://www.selleckchem.com/products/bendroflumethiazide.html

$$$$
clofoctol.cdx
csChFnd80/07312111292D

 24 25  0  0  0  0  0  0  0  0999 V2000
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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (651)
2672

>  <Formula> (651)
C21H26Cl2O

>  <MolWeight> (651)
365.33654

>  <Cat> (651)
S4394

>  <Name> (651)
clofoctol

>  <Synonyms> (651)
N/A

>  <Target> (651)
Others

>  <Form> (651)
Free Base

>  <CAS> (651)
37693-01-9

>  <URL> (651)
http://www.selleckchem.com/products/clofoctol.html

$$$$
DicycloMine Hydrochloride.cdx
csChFnd80/07312111292D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8725    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725    3.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880    3.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    5.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2605    4.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5761    3.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6485    4.4995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4054    5.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0898    6.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9641    4.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0366    4.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9523    0.0620    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (652)
2673

>  <Formula> (652)
C19H36ClNO2

>  <MolWeight> (652)
345.94764

>  <Cat> (652)
S4373

>  <Name> (652)
DicycloMine  Hydrochloride

>  <Synonyms> (652)
Dicycloverine HCl

>  <Target> (652)
Others

>  <Form> (652)
Hydrochloride

>  <CAS> (652)
67-92-5

>  <URL> (652)
http://www.selleckchem.com/products/dicyclomine-hcl.html

$$$$
isoetharine mesylate.cdx
csChFnd80/07312111292D

 22 21  0  0  0  0  0  0  0  0999 V2000
    2.1000    7.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000    7.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    5.4477    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3000    7.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    5.4477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8000    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5960    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (653)
2680

>  <Formula> (653)
C14H25NO6S

>  <MolWeight> (653)
335.4164

>  <Cat> (653)
S4330

>  <Name> (653)
isoetharine mesylate

>  <Synonyms> (653)
N/A

>  <Target> (653)
Others

>  <Form> (653)
mesylate

>  <CAS> (653)
7279-75-6

>  <URL> (653)
http://www.selleckchem.com/products/isoetharine-mesylate.html

$$$$
mesoridazine besylate.cdx
csChFnd80/07312111292D

 36 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5666    5.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5666    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7790    2.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9915    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9915    5.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7790    5.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1997    5.7806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.8973    4.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4079    6.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5021    6.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
M  END
>  <Mol_ID> (654)
2684

>  <Formula> (654)
C27H32N2O4S3

>  <MolWeight> (654)
544.74898

>  <Cat> (654)
S4334

>  <Name> (654)
mesoridazine besylate

>  <Synonyms> (654)
N/A

>  <Target> (654)
Others

>  <Form> (654)
besylate

>  <CAS> (654)
32672-69-8

>  <URL> (654)
http://www.selleckchem.com/products/mesoridazine-besylate.html

$$$$
metaraminol bitartrate.cdx
csChFnd80/07312111292D

 22 21  0  0  0  0  0  0  0  0999 V2000
    3.6458    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    8.4073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    7.7073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    9.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9041    1.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1165    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  1  6  0  0  0
 15 22  1  6  0  0  0
M  END
>  <Mol_ID> (655)
2686

>  <Formula> (655)
C13H19NO8

>  <MolWeight> (655)
317.29186

>  <Cat> (655)
S4336

>  <Name> (655)
metaraminol bitartrate

>  <Synonyms> (655)
Metaradrine Bitartrate

>  <Target> (655)
Others

>  <Form> (655)
bitartrate

>  <CAS> (655)
33402-03-8

>  <URL> (655)
http://www.selleckchem.com/products/metaraminol-bitartrate.html

$$$$
terfenadine.cdx
csChFnd80/07312111292D

 35 38  0  0  0  0  0  0  0  0999 V2000
    3.5000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.7751    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.2000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9000    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4000    3.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (656)
2703

>  <Formula> (656)
C32H41NO2

>  <MolWeight> (656)
471.67344

>  <Cat> (656)
S4353

>  <Name> (656)
terfenadine

>  <Synonyms> (656)
N/A

>  <Target> (656)
Others

>  <Form> (656)
Free Base

>  <CAS> (656)
50679-08-8

>  <URL> (656)
http://www.selleckchem.com/products/terfenadine.html

$$$$
Ebastine.cdx
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>  <Mol_ID> (657)
2706

>  <Formula> (657)
C32H39NO2

>  <MolWeight> (657)
469.65756

>  <Cat> (657)
S4262

>  <Name> (657)
Ebastine

>  <Synonyms> (657)
N/A

>  <Target> (657)
Others

>  <Form> (657)
Free Base

>  <CAS> (657)
90729-43-4

>  <URL> (657)
http://www.selleckchem.com/products/ebastine.html

$$$$
bms-345541.cdx
csChFnd80/07312111292D

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>  <Formula> (658)
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>  <MolWeight> (658)
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>  <Name> (658)
bms-345541

>  <Synonyms> (658)
N/A

>  <Target> (658)
I¦ÊB/IKK

>  <Form> (658)
Free Base

>  <CAS> (658)
445430-58-0

>  <URL> (658)
http://www.selleckchem.com/products/bms-345541.html

$$$$
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csChFnd80/07312111292D

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>  <Mol_ID> (659)
2709

>  <Formula> (659)
C34H44N4O4

>  <MolWeight> (659)
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>  <Cat> (659)
S7128

>  <Name> (659)
Tazemetostat (EPZ-6438)

>  <Synonyms> (659)
E7438

>  <Target> (659)
Histone Methyltransferase

>  <Form> (659)
Free Base

>  <CAS> (659)
1403254-99-8

>  <URL> (659)
http://www.selleckchem.com/products/epz-6438.html

$$$$
IOWH 032.cdx
csChFnd80/07312111292D

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Raf

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Free Base

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1228591-30-7

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http://www.selleckchem.com/products/tak-632.html

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519055-62-0

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csChFnd80/07312111292D

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>  <URL> (663)
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1202757-89-8

>  <URL> (664)
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>  <Mol_ID> (665)
2726

>  <Formula> (665)
C28H32N4O3

>  <MolWeight> (665)
472.57868

>  <Cat> (665)
S8057

>  <Name> (665)
Pacritinib (SB1518)

>  <Synonyms> (665)
N/A

>  <Target> (665)
JAK

>  <Form> (665)
Free Base

>  <CAS> (665)
937272-79-2

>  <URL> (665)
http://www.selleckchem.com/products/pacritinib-sb1518.html

$$$$
Sorafenib.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (666)
2729

>  <Formula> (666)
C21H16ClF3N4O3

>  <MolWeight> (666)
464.8249496

>  <Cat> (666)
S7397

>  <Name> (666)
Sorafenib

>  <Synonyms> (666)
BAY 43-9006

>  <Target> (666)
Raf

>  <Form> (666)
Free Base

>  <CAS> (666)
284461-73-0

>  <URL> (666)
http://www.selleckchem.com/products/sorafenib.html

$$$$
RG2833 (RGFP109).cdx
csChFnd80/07312111292D

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>  <Mol_ID> (667)
2730

>  <Formula> (667)
C20H25N3O2

>  <MolWeight> (667)
339.4314

>  <Cat> (667)
S7292

>  <Name> (667)
RG2833 (RGFP109)

>  <Synonyms> (667)
N/A

>  <Target> (667)
HDAC

>  <Form> (667)
Free Base

>  <CAS> (667)
1215493-56-3

>  <URL> (667)
http://www.selleckchem.com/products/rg2833-rgfp109.html

$$$$
PF-562271.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (668)
2731

>  <Formula> (668)
C21H21ClF3N7O3S

>  <MolWeight> (668)
543.9497496

>  <Cat> (668)
S7357

>  <Name> (668)
PF-562271 HCl

>  <Synonyms> (668)
N/A

>  <Target> (668)
FAK

>  <Form> (668)
Hydrochloride

>  <URL> (668)
http://www.selleckchem.com/products/pf-562271-hcl.html

$$$$
STF-118804.cdx
csChFnd80/07312111292D

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M  END
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2758

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C23H30N8O

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Ribociclib (LEE011)

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N/A

>  <Target> (681)
CDK

>  <Form> (681)
Free Base

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1211441-98-3

>  <URL> (681)
http://www.selleckchem.com/products/lee011.html

$$$$
LM-3230 NH125.cdx
csChFnd80/07312111292D

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2765

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C27H45IN2

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524.56407

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S7436

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NH125

>  <Synonyms> (682)
N/A

>  <Target> (682)
CaMK

>  <Form> (682)
iodide

>  <CAS> (682)
278603-08-0

>  <URL> (682)
http://www.selleckchem.com/products/nh125.html

$$$$
NSC697923.cdx
csChFnd80/07312111292D

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2766

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C11H9NO5S

>  <MolWeight> (683)
267.25786

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NSC697923

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N/A

>  <Target> (683)
E2 conjugating

>  <Form> (683)
Free Base

>  <CAS> (683)
343351-67-7

>  <URL> (683)
http://www.selleckchem.com/products/nsc697923.html

$$$$
LM-3264 Triapine.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (684)
2770

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C7H9N5S

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Triapine

>  <Synonyms> (684)
3-AP

>  <Target> (684)
DNA/RNA Synthesis

>  <Form> (684)
Free Base

>  <CAS> (684)
236392-56-6

>  <URL> (684)
http://www.selleckchem.com/products/triapine.html

$$$$
1-Azakenpaullone.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (685)
2775

>  <Formula> (685)
C15H10BrN3O

>  <MolWeight> (685)
328.1634

>  <Cat> (685)
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>  <Name> (685)
1-Azakenpaullone

>  <Synonyms> (685)
N/A

>  <Target> (685)
GSK-3

>  <Form> (685)
Free Base

>  <CAS> (685)
676596-65-9

>  <URL> (685)
http://www.selleckchem.com/products/1-azakenpaullone.html

$$$$
4E1RCat.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (690)
2782

>  <Formula> (690)
C19H23N3O3

>  <MolWeight> (690)
341.40422

>  <Cat> (690)
S7473

>  <Name> (690)
Nexturastat A

>  <Synonyms> (690)
N/A

>  <Target> (690)
Nexturastat A

>  <Form> (690)
Free Base

>  <CAS> (690)
1403783-31-2

>  <URL> (690)
http://www.selleckchem.com/products/nexturastat-a.html

$$$$
VER-49009.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (691)
2787

>  <Formula> (691)
C19H18ClN3O4

>  <MolWeight> (691)
387.81692

>  <Cat> (691)
S7458

>  <Name> (691)
VER-49009

>  <Synonyms> (691)
CCT0129397

>  <Target> (691)
HSP

>  <Form> (691)
Free Base

>  <CAS> (691)
940289-57-6

>  <URL> (691)
http://www.selleckchem.com/products/ver-49009.html

$$$$
GS-9973.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (692)
2788

>  <Formula> (692)
C23H21N7O

>  <MolWeight> (692)
411.45914

>  <Cat> (692)
S7523

>  <Name> (692)
Entospletinib (GS-9973)

>  <Synonyms> (692)
N/A

>  <Target> (692)
Syk

>  <Form> (692)
Free Base

>  <CAS> (692)
1229208-44-9

>  <URL> (692)
http://www.selleckchem.com/products/gs-9973.html

$$$$
K-Ras(G12C) inhibitor 6.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (693)
2789

>  <Formula> (693)
C17H22Cl2N2O3S

>  <MolWeight> (693)
405.33918

>  <Cat> (693)
S7333

>  <Name> (693)
K-Ras(G12C) inhibitor 6

>  <Synonyms> (693)
N/A

>  <Target> (693)
Rho

>  <Form> (693)
Free Base

>  <CAS> (693)
No

>  <URL> (693)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-6.html

$$$$
DMH1.cdx
csChFnd80/07312111292D

 29 33  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (694)
2790

>  <Formula> (694)
C24H20N4O

>  <MolWeight> (694)
380.4418

>  <Cat> (694)
S7146

>  <Name> (694)
DMH1

>  <Synonyms> (694)
N/A

>  <Target> (694)
TGF-beta/Smad

>  <Form> (694)
Free Base

>  <CAS> (694)
1206711-16-1

>  <URL> (694)
http://www.selleckchem.com/products/dmh1.html

$$$$
LDN-212854.cdx
csChFnd80/07312111292D

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BMP Inhibitor III

>  <Target> (695)
TGF-beta/Smad

>  <Form> (695)
Free Base

>  <CAS> (695)
1432597-26-6

>  <URL> (695)
http://www.selleckchem.com/products/ldn-212854.html

$$$$
LB 42708.cdx
csChFnd80/07312111292D

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>  <Name> (696)
LB42708

>  <Synonyms> (696)
N/A

>  <Target> (696)
Transferase

>  <Form> (696)
Free Base

>  <CAS> (696)
226929-39-1

>  <URL> (696)
http://www.selleckchem.com/products/lb42708.html

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/07312111292D

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>  <Mol_ID> (697)
2794

>  <Formula> (697)
C15H26N2O5

>  <MolWeight> (697)
314.37734

>  <Cat> (697)
S7392

>  <Name> (697)
Loxistatin Acid (E-64C)

>  <Synonyms> (697)
NSC 694279, EP 475

>  <Target> (697)
Cysteine Protease

>  <Form> (697)
Free Base

>  <CAS> (697)
76684-89-4

>  <URL> (697)
http://www.selleckchem.com/products/loxistatin-acid-e-64c.html

$$$$
PU-H71.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (698)
2797

>  <Formula> (698)
C18H21IN6O2S

>  <MolWeight> (698)
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>  <Cat> (698)
S8039

>  <Name> (698)
PU-H71

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NSC 750424

>  <Target> (698)
HSP 

>  <Form> (698)
Free Base

>  <CAS> (698)
873436-91-0

>  <URL> (698)
http://www.selleckchem.com/products/pu-h71.html

$$$$
NMS-E973.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (703)
2822

>  <Formula> (703)
C24H20F3N5O4S

>  <MolWeight> (703)
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>  <Cat> (703)
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>  <Name> (703)
Alvelestat (AZD9668£©

>  <Synonyms> (703)
N/A

>  <Target> (703)
Serine Protease

>  <Form> (703)
Free Base

>  <CAS> (703)
848141-11-7

>  <URL> (703)
http://www.selleckchem.com/products/avelestat-azd9668.html

$$$$
Darapladib.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (704)
2823

>  <Formula> (704)
C36H38F4N4O2S

>  <MolWeight> (704)
666.7711328

>  <Cat> (704)
S7520

>  <Name> (704)
Darapladib (SB-480848)

>  <Synonyms> (704)
N/A

>  <Target> (704)
Phospholipase (e.g. PLA)

>  <Form> (704)
Free Base

>  <CAS> (704)
356057-34-6

>  <URL> (704)
http://www.selleckchem.com/products/darapladib-sb-480848.html

$$$$
PTC-209 HBr.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (705)
2828

>  <Formula> (705)
C17H14Br3N5OS

>  <MolWeight> (705)
576.10296

>  <Cat> (705)
S7539

>  <Name> (705)
PTC-209 HBr

>  <Synonyms> (705)
N/A

>  <Target> (705)
Others

>  <Form> (705)
Free Base

>  <CAS> (705)
1217022-63-3

>  <URL> (705)
http://www.selleckchem.com/products/ptc-209-hbr.html

$$$$
PF-3758309.cdx
csChFnd80/07312111292D

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 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  1  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
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 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
>  <Mol_ID> (706)
2844

>  <Formula> (706)
C25H30N8OS

>  <MolWeight> (706)
490.6237

>  <Cat> (706)
S7094

>  <Name> (706)
PF-3758309

>  <Synonyms> (706)
PF-03758309

>  <Target> (706)
PAK

>  <Form> (706)
Free Base

>  <CAS> (706)
898044-15-0

>  <URL> (706)
http://www.selleckchem.com/products/pf-3758309.html

$$$$
Puromycin dihydrochloride.cdx
csChFnd80/07312111292D

 36 37  0  0  0  0  0  0  0  0999 V2000
    9.7222   32.6282    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   31.6633    8.4643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   30.4513    6.3618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   30.4513    9.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9062    6.6314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   30.4513   10.5642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8366    3.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   22.8945    5.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7745    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5620    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3496    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1372    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4118    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 13 14  1  1  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  1  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
  9 15  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
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 33 27  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 25 36  1  6  0  0  0
M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (707)
2848

>  <Formula> (707)
C22H31Cl2N7O5

>  <MolWeight> (707)
544.43144

>  <Cat> (707)
S7417

>  <Name> (707)
Puromycin 2HCl

>  <Synonyms> (707)
N/A

>  <Target> (707)
Antifection

>  <Form> (707)
Dihydrochloride

>  <CAS> (707)
58-58-2

>  <URL> (707)
http://www.selleckchem.com/products/Puromycin-2HCl.html

$$$$
Pepstatin A.cdx
csChFnd80/07312111292D

 48 47  0  0  0  0  0  0  0  0999 V2000
   20.6114    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  1  6  0  0  0
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 29 36  2  0  0  0  0
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 39 40  1  0  0  0  0
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 41 48  2  0  0  0  0
 35 39  1  0  0  0  0
M  END
>  <Mol_ID> (708)
2857

>  <Formula> (708)
C34H63N5O9

>  <MolWeight> (708)
685.89212

>  <Cat> (708)
S7381

>  <Name> (708)
Pepstatin A

>  <Synonyms> (708)
N/A

>  <Target> (708)
HIV Protease

>  <Form> (708)
Free Base

>  <CAS> (708)
26305-03-3

>  <URL> (708)
http://www.selleckchem.com/products/pepstatin-a.html

$$$$
BAY 87-2243.cdx
csChFnd80/07312111292D

 38 43  0  0  0  0  0  0  0  0999 V2000
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 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (709)
2860

>  <Formula> (709)
C26H26F3N7O2

>  <MolWeight> (709)
525.5255496

>  <Cat> (709)
S7309

>  <Name> (709)
BAY 87-2243

>  <Synonyms> (709)
N/A

>  <Target> (709)
HIF

>  <Form> (709)
Free Base

>  <CAS> (709)
1227158-85-1

>  <URL> (709)
http://www.selleckchem.com/products/bay-87-2243.html

$$$$
filgotinib.cdx
csChFnd80/07312111292D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Target> (710)
JAK

>  <Form> (710)
Free Base

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1206161-97-8

>  <URL> (710)
http://www.selleckchem.com/products/filgotinib.html

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IAP

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>  <CAS> (711)
1005342-46-0

>  <URL> (711)
http://www.selleckchem.com/products/lcl161.html

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FGFR

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1254473-64-7

>  <URL> (712)
http://www.selleckchem.com/products/ly2874455.html

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890842-28-1

>  <URL> (713)
http://www.selleckchem.com/products/gsk650394.html

$$$$
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M  END
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2919

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C17H22N8O

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354.40958

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N/A

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PI3K

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Free Base

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1246560-33-7

>  <URL> (714)
http://www.selleckchem.com/products/vs-5584-sb2343.html

$$$$
PJ34.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (715)
2922

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C17H18ClN3O2

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331.79672

>  <Cat> (715)
S7300

>  <Name> (715)
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N/A

>  <Target> (715)
PARP

>  <Form> (715)
Hydrochloride

>  <CAS> (715)
344458-15-7

>  <URL> (715)
http://www.selleckchem.com/products/pj34-hcl.html

$$$$
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csChFnd80/07312111292D

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2923

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C13H15NO2S

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Bay 11-7085

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Bay 11-7083

>  <Target> (716)
I¦ÊB/IKK

>  <Form> (716)
Free Base

>  <CAS> (716)
196309-76-9

>  <URL> (716)
http://www.selleckchem.com/products/bay-11-7085.html

$$$$
Nutlin-3b.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (717)
2925

>  <Formula> (717)
C30H30Cl2N4O4

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S8065

>  <Name> (717)
Nutlin-3b

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(+)-Nutlin-3

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Mdm2

>  <Form> (717)
Free Base

>  <CAS> (717)
675576-97-3

>  <URL> (717)
http://www.selleckchem.com/products/nutlin-3b.html

$$$$
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JAK

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1369761-01-2

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N/A

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Mdm2

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Free Base

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1229705-06-9

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ALK

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1454846-35-5

>  <URL> (721)
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2943

>  <Formula> (722)
C40H41F6N3O5S

>  <MolWeight> (722)
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>  <Cat> (722)
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>  <Name> (722)
Lomitapide Mesylate

>  <Synonyms> (722)
N/A

>  <Target> (722)
Others

>  <Form> (722)
Mesylate

>  <CAS> (722)
202914-84-9

>  <URL> (722)
http://www.selleckchem.com/products/lomitapide-mesylate.html

$$$$
PND-1186 (VS-471).cdx
csChFnd80/07312111292D

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>  <Mol_ID> (723)
2959

>  <Formula> (723)
C25H26F3N5O3

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501.5008496

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>  <Name> (723)
PND-1186 (VS-4718)

>  <Synonyms> (723)
SR-2156

>  <Target> (723)
FAK

>  <Form> (723)
Free Base

>  <CAS> (723)
1061353-68-1

>  <URL> (723)
http://www.selleckchem.com/products/pnd-1186-vs-4718.html

$$$$
Defactinib.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (724)
2960

>  <Formula> (724)
C20H21F3N8O3S

>  <MolWeight> (724)
510.4927496

>  <Cat> (724)
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>  <Name> (724)
Defactinib (VS-6063, PF-04554878)

>  <Synonyms> (724)
VS-6063, PF-04554878

>  <Target> (724)
FAK

>  <Form> (724)
Free Base

>  <CAS> (724)
1073154-85-4

>  <URL> (724)
http://www.selleckchem.com/products/defactinib.html

$$$$
Poziotinib (HM781-36B, NOV120101).cdx
csChFnd80/07312111292D

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EGFR

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1092364-38-9

>  <URL> (725)
http://www.selleckchem.com/products/poziotinib-hm781-36b.html

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Angiogenesis

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Free Base

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1404456-53-6

>  <URL> (726)
http://www.selleckchem.com/products/gsk2830371.html

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FLT3

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Lactate

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915769-50-5

>  <URL> (727)
http://www.selleckchem.com/products/dovitinib-tki258-lactate.html

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603288-22-8

>  <URL> (728)
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3001

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C43H59NO17

>  <MolWeight> (729)
861.92506

>  <Cat> (729)
S7787

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Docetaxel Trihydrate

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RP56976 (NSC 628503) Trihydrate

>  <Target> (729)
Microtubule Associated

>  <Form> (729)
Trihydrate

>  <CAS> (729)
148408-66-6

>  <URL> (729)
http://www.selleckchem.com/products/docetaxel-trihydrate.html

$$$$
LM-3572.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (730)
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Sunitinib

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SU11248

>  <Target> (730)
PDGFR

>  <Form> (730)
Free Base

>  <CAS> (730)
557795-19-4

>  <URL> (730)
http://www.selleckchem.com/products/sunitinib.html

$$$$
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143664-11-3

>  <URL> (731)
http://www.selleckchem.com/products/elacridar-gf120918.html

$$$$
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M  END
>  <Mol_ID> (732)
3008

>  <Formula> (732)
C22H23N3O4

>  <MolWeight> (732)
393.43572

>  <Cat> (732)
S7786

>  <Name> (732)
Erlotinib

>  <Synonyms> (732)
CP358774, NSC 718781

>  <Target> (732)
EGFR

>  <Form> (732)
Free Base

>  <CAS> (732)
183321-74-6

>  <URL> (732)
http://www.selleckchem.com/products/erlotinib.html

$$$$
PF-00080665.cdx
csChFnd80/07312111292D

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 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (733)
3012

>  <Formula> (733)
C26H35N7O6S

>  <MolWeight> (733)
573.6644

>  <Cat> (733)
S1579

>  <Name> (733)
PD 0332991 (Palbociclib) Isethionate

>  <Synonyms> (733)
N/A

>  <Target> (733)
CDK

>  <Form> (733)
Isethionate

>  <CAS> (733)
827022-33-3, 571190-30-2(free base)

>  <URL> (733)
http://www.selleckchem.com/products/pd-0332991-palbociclib-isethionate.html

$$$$
S-crizotinib.cdx
csChFnd80/07312111292D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (734)
3013

>  <Formula> (734)
C21H22Cl2FN5O

>  <MolWeight> (734)
450.3366832

>  <Cat> (734)
S7505

>  <Name> (734)
(S)-crizotinib

>  <Synonyms> (734)
N/A

>  <Target> (734)
MTH1

>  <Form> (734)
Free Base

>  <CAS> (734)
1374356-45-2

>  <URL> (734)
http://www.selleckchem.com/products/s-crizotinib.html

$$$$
Combretastatin A4.cdx
csChFnd80/07312111292D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (735)
3018

>  <Formula> (735)
C18H20O5

>  <MolWeight> (735)
316.3484

>  <Cat> (735)
S7783

>  <Name> (735)
Combretastatin A4

>  <Synonyms> (735)
N/A

>  <Target> (735)
Microtubule Associated

>  <Form> (735)
Free Base

>  <CAS> (735)
117048-59-6

>  <URL> (735)
http://www.selleckchem.com/products/combretastatin-a4.html

$$$$
Afatinib dimaleate.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (736)
3023

>  <Formula> (736)
C32H33ClFN5O11

>  <MolWeight> (736)
718.0827232

>  <Cat> (736)
S7810

>  <Name> (736)
Afatinib (BIBW2992) Dimaleate

>  <Synonyms> (736)
N/A

>  <Target> (736)
EGFR

>  <Form> (736)
Dimaleate

>  <CAS> (736)
850140-73-7

>  <URL> (736)
http://www.selleckchem.com/products/afatinib-bibw2992-dimaleate.html

$$$$
Afuresertib £¨GSK2110183).cdx
csChFnd80/07312111292D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (737)
3026

>  <Formula> (737)
C18H17Cl2FN4OS

>  <MolWeight> (737)
427.3231832

>  <Cat> (737)
S7521

>  <Name> (737)
Afuresertib (GSK2110183)

>  <Synonyms> (737)
N/A

>  <Target> (737)
Akt

>  <Form> (737)
Free Base

>  <CAS> (737)
1047644-62-1

>  <URL> (737)
http://www.selleckchem.com/products/afuresertib-gsk2110183.html

$$$$
Marimastat (BB-25.cdx
csChFnd80/07312111292D

 23 22  0  0  0  0  0  0  0  0999 V2000
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 10  9  1  0  0  0  0
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M  END
>  <Mol_ID> (738)
3034

>  <Formula> (738)
C15H29N3O5

>  <MolWeight> (738)
331.40786

>  <Cat> (738)
S7156

>  <Name> (738)
Marimastat (BB-2516)

>  <Synonyms> (738)
N/A

>  <Target> (738)
MMP

>  <Form> (738)
Free Base

>  <CAS> (738)
154039-60-8

>  <URL> (738)
http://www.selleckchem.com/products/marimastat.html

$$$$
Anisomycin.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (739)
3035

>  <Formula> (739)
C14H19NO4

>  <MolWeight> (739)
265.30496

>  <Cat> (739)
S7409

>  <Name> (739)
Anisomycin

>  <Synonyms> (739)
Flagecidin 

>  <Target> (739)
JNK

>  <Form> (739)
Free Base

>  <CAS> (739)
22862-76-6

>  <URL> (739)
http://www.selleckchem.com/products/anisomycin.html

$$$$
D 4476.cdx
csChFnd80/07312111292D

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>  <Target> (740)
Others

>  <Form> (740)
Free Base

>  <CAS> (740)
301836-43-1

>  <URL> (740)
http://www.selleckchem.com/products/d-4476.html

$$$$
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csChFnd80/07312111292D

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>  <Mol_ID> (741)
3043

>  <Formula> (741)
C25H25ClN6O4S

>  <MolWeight> (741)
541.0218

>  <Cat> (741)
S7645

>  <Name> (741)
Pilaralisib (XL147)

>  <Synonyms> (741)
N/A

>  <Target> (741)
PI3K

>  <Form> (741)
Free Base

>  <CAS> (741)
934526-89-3

>  <URL> (741)
http://www.selleckchem.com/products/pilaralisib-xl147.html

$$$$
GDC-0973(XL518,RG7420.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (742)
3054

>  <Formula> (742)
C21H21F3IN3O2

>  <MolWeight> (742)
531.3100196

>  <Cat> (742)
S8041

>  <Name> (742)
Cobimetinib (GDC-0973, RG7420)

>  <Synonyms> (742)
XL518

>  <Target> (742)
MEK

>  <Form> (742)
Free Base

>  <CAS> (742)
934660-93-2

>  <URL> (742)
http://www.selleckchem.com/products/cobimetinib-gdc-0973-rg7420.html

$$$$
BVD-523.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (743)
3055

>  <Formula> (743)
C21H22Cl2N4O2

>  <MolWeight> (743)
433.33098

>  <Cat> (743)
S7854

>  <Name> (743)
Ulixertinib (BVD-523, VRT752271)

>  <Synonyms> (743)
N/A

>  <Target> (743)
ERK

>  <Form> (743)
Free Base

>  <CAS> (743)
869886-67-9

>  <URL> (743)
http://www.selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

$$$$
Licochalcone A.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (744)
3059

>  <Formula> (744)
C21H22O4

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Licochalcone A

>  <Synonyms> (744)
N/A

>  <Target> (744)
Estrogen/progestogen Receptor

>  <Form> (744)
Free Base

>  <CAS> (744)
58749-22-7

>  <URL> (744)
http://www.selleckchem.com/products/licochalcone-a.html

$$$$
T-705 (Favipiravir).cdx
csChFnd80/07312111292D

 11 11  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (745)
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C5H4FN3O2

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S7975

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Favipiravir (T-705)

>  <Synonyms> (745)
N/A

>  <Target> (745)
DNA/RNA Synthesis

>  <Form> (745)
Free Base

>  <CAS> (745)
259793-96-9

>  <URL> (745)
http://www.selleckchem.com/products/favipiravir-t-705.html

$$$$
BBI608(Napabucasin.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (746)
3066

>  <Formula> (746)
C14H8O4

>  <MolWeight> (746)
240.21092

>  <Cat> (746)
S7977

>  <Name> (746)
Napabucasin

>  <Synonyms> (746)
N/A

>  <Target> (746)
STAT

>  <Form> (746)
Free Base

>  <CAS> (746)
83280-65-3

>  <URL> (746)
http://www.selleckchem.com/products/napabucasin-bbi608.html

$$$$
Riociguat(BAY 63-2521).cdx
csChFnd80/07312111292D

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>  <Mol_ID> (747)
3098

>  <Formula> (747)
C20H19FN8O2

>  <MolWeight> (747)
422.4156632

>  <Cat> (747)
S8135

>  <Name> (747)
Riociguat (BAY 63-2521)

>  <Synonyms> (747)
N/A

>  <Target> (747)
Others

>  <Form> (747)
Free Base

>  <CAS> (747)
625115-55-1

>  <URL> (747)
http://www.selleckchem.com/products/riociguat-bay-63-2521.html

$$$$
Resiquimod.cdx
csChFnd80/07312111292D

 23 25  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (748)
3100

>  <Formula> (748)
C17H22N4O2

>  <MolWeight> (748)
314.38218

>  <Cat> (748)
S8133

>  <Name> (748)
Resiquimod

>  <Synonyms> (748)
R-848

>  <Target> (748)
TLR

>  <Form> (748)
Free Base

>  <CAS> (748)
144875-48-9

>  <URL> (748)
http://www.selleckchem.com/products/resiquimod.html

$$$$
Voxtalisib (XL765, SAR245409).cdx
csChFnd80/07312111292D

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>  <Mol_ID> (749)
3101

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C13H14N6O

>  <MolWeight> (749)
270.28986

>  <Cat> (749)
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Voxtalisib (XL765, SAR245409)

>  <Synonyms> (749)
N/A

>  <Target> (749)
PI3K

>  <Form> (749)
Free Base

>  <CAS> (749)
934493-76-2

>  <URL> (749)
http://www.selleckchem.com/products/voxtalisib-xl765-sar245409.html

$$$$
KD025 (SLx-2119).cdx
csChFnd80/07312111292D

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http://www.selleckchem.com/products/bay-k-8644.html

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M  END
>  <Mol_ID> (755)
3156

>  <Formula> (755)
C21H20F7N3O4S

>  <MolWeight> (755)
543.4550224

>  <Cat> (755)
S8219

>  <Name> (755)
Bitopertin (RG1678,RO-4917838)

>  <Synonyms> (755)
RG1678, RO-4917838

>  <Target> (755)
GlyT

>  <Form> (755)
Free Base

>  <CAS> (755)
845614-11-1

>  <URL> (755)
http://www.selleckchem.com/products/bitopertin-rg1678-ro-4917838.html

$$$$
Halofuginone.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (756)
3157

>  <Formula> (756)
C16H17BrClN3O3

>  <MolWeight> (756)
414.68148

>  <Cat> (756)
S8144

>  <Name> (756)
Halofuginone

>  <Synonyms> (756)
N/A

>  <Target> (756)
Others

>  <Form> (756)
Free Base

>  <CAS> (756)
55837-20-2

>  <URL> (756)
http://www.selleckchem.com/products/halofuginone.html

$$$$
SB366791.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (757)
3174

>  <Formula> (757)
C16H14ClNO2

>  <MolWeight> (757)
287.74086

>  <Cat> (757)
S8238

>  <Name> (757)
SB366791 (SB-366791)

>  <Synonyms> (757)
N/A

>  <Target> (757)
TRPV

>  <Form> (757)
Free Base

>  <CAS> (757)
472981-92-3

>  <URL> (757)
http://www.selleckchem.com/products/sb366791.html

$$$$
BI-78D3.cdx
csChFnd80/07312111292D

 25 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (758)
3186

>  <Formula> (758)
C13H9N5O5S2

>  <MolWeight> (758)
379.37106

>  <Cat> (758)
S8201

>  <Name> (758)
BI-78D3

>  <Synonyms> (758)
N/A

>  <Target> (758)
JNK

>  <Form> (758)
Free Base

>  <CAS> (758)
883065-90-5

>  <URL> (758)
http://www.selleckchem.com/products/bi-78d3.html

$$$$
Tyloxapol.cdx
csChFnd80/07312111292D

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A   61
m
A   62
m
A   63
m
A   64
n
A   65
m=6-8;n<=5
M  END
>  <Mol_ID> (759)
3200

>  <Formula> (759)
C51H80O6R5

>  <MolWeight> (759)
789.1773

>  <Cat> (759)
S4578

>  <Name> (759)
Tyloxapol

>  <Synonyms> (759)
Triton WR1339

>  <Target> (759)
Others

>  <Form> (759)
Free Base

>  <CAS> (759)
25301-02-4

>  <URL> (759)
http://www.selleckchem.com/products/tyloxapol.html

$$$$
SKF96365.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (760)
3206

>  <Formula> (760)
C22H27ClN2O3

>  <MolWeight> (760)
402.91438

>  <Cat> (760)
S7999

>  <Name> (760)
SKF96365

>  <Synonyms> (760)
N/A

>  <Target> (760)
Calcium Channel

>  <Form> (760)
Hydrochloride

>  <CAS> (760)
130495-35-1

>  <URL> (760)
http://www.selleckchem.com/products/skf96365.html

$$$$
S4675 Tiagabine.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (761)
3226

>  <Formula> (761)
C20H25NO2S2

>  <MolWeight> (761)
375.548

>  <Cat> (761)
S4675

>  <Name> (761)
Tiagabine

>  <Synonyms> (761)
Gabitril, NO050328, NO328, TGB

>  <Target> (761)
GABA Receptor

>  <Form> (761)
Free Base

>  <CAS> (761)
115103-54-3

>  <URL> (761)
http://www.selleckchem.com/products/tiagabine.html

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (762)
3238

>  <Formula> (762)
C26H28N4O4S

>  <MolWeight> (762)
492.58992

>  <Cat> (762)
S7625

>  <Name> (762)
MK-4827(Niraparib) tosylate

>  <Synonyms> (762)
Niraparib tosylate, MK 4827 tosylate

>  <Target> (762)
PARP

>  <Form> (762)
4-?methylbenzen

>  <CAS> (762)
1038915-73-9

>  <URL> (762)
http://www.selleckchem.com/products/mk-4827-niraparib-tosylate.html

$$$$
LY3023414.cdx
csChFnd80/07312111292D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  1  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (763)
3242

>  <Formula> (763)
C23H26N4O3

>  <MolWeight> (763)
406.47754

>  <Cat> (763)
S8322

>  <Name> (763)
LY3023414

>  <Synonyms> (763)
GTPL8918

>  <Target> (763)
Akt

>  <Form> (763)
Free Base

>  <CAS> (763)
1386874-06-1

>  <URL> (763)
http://www.selleckchem.com/products/ly3023414.html

$$$$
S4709 Latanoprost.cdx
csChFnd80/07312111292D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.2373    7.3057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 11 13  1  0  0  0  0
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 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (764)
3290

>  <Formula> (764)
C26H40O5

>  <MolWeight> (764)
432.5928

>  <Cat> (764)
S4709

>  <Name> (764)
Latanoprost

>  <Synonyms> (764)
Xalatan, PhXA41, PHXA-41

>  <Target> (764)
GPR

>  <Form> (764)
Free Base

>  <CAS> (764)
130209-82-4

>  <URL> (764)
http://www.selleckchem.com/products/latanoprost.html

$$$$
Voreloxin  SNS-595.cdx
csChFnd80/07312111292D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0028    5.8834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (765)
3292

>  <Formula> (765)
C18H20ClN5O4S

>  <MolWeight> (765)
437.9005

>  <Cat> (765)
S7518

>  <Name> (765)
Voreloxin (SNS-595) hydrochloride

>  <Synonyms> (765)
N/A

>  <Target> (765)
Topoisomerase

>  <Form> (765)
hydrochloride

>  <CAS> (765)
175519-16-1

>  <URL> (765)
http://www.selleckchem.com/products/voreloxin-sns-595.html

$$$$
GGTI 298.cdx
csChFnd80/07312111292D

 41 42  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Cat> (766)
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>  <Name> (766)
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>  <Synonyms> (766)
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>  <Target> (766)
Transferase

>  <Form> (766)
trifluoroacetat

>  <CAS> (766)
1217457-86-7

>  <URL> (766)
http://www.selleckchem.com/products/ggti-298.html

$$$$
untitled.cdx
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>  <Formula> (767)
C38H47ClN4O4

>  <MolWeight> (767)
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>  <Cat> (767)
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>  <Name> (767)
NVP-CGM097

>  <Synonyms> (767)
CGM-097, CGM 097, CGM 097, NVP CGM097

>  <Target> (767)
E3 Ligase

>  <Form> (767)
Free Base

>  <CAS> (767)
1313363-54-0

>  <URL> (767)
http://www.selleckchem.com/products/nvp-cgm097.html

$$$$
LY2801653 (Merestinib).cdx
csChFnd80/07312111292D

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C30H22F2N6O3

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>  <Name> (768)
LY2801653 (Merestinib)

>  <Synonyms> (768)
N/A

>  <Target> (768)
c-Met

>  <Form> (768)
Free Base

>  <CAS> (768)
1206799-15-6

>  <URL> (768)
http://www.selleckchem.com/products/ly2801653-merestinib.html

$$$$
Etomoxir (Na salt).cdx
csChFnd80/07312111292D

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3328

>  <Formula> (769)
C15H18ClNaO4

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>  <Cat> (769)
S8244

>  <Name> (769)
Etomoxir (Na salt)

>  <Synonyms> (769)
N/A

>  <Target> (769)
Transferase

>  <Form> (769)
sodium salt

>  <CAS> (769)
828934-41-4

>  <URL> (769)
http://www.selleckchem.com/products/etomoxir-na-salt.html

$$$$
JNJ-42756493 (Erdafitinib).cdx
csChFnd80/07312111292D

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   10.8827    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4617    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    3.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 14 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 11  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (770)
3334

>  <Formula> (770)
C25H30N6O2

>  <MolWeight> (770)
446.5447

>  <Cat> (770)
S8401

>  <Name> (770)
JNJ-42756493 (Erdafitinib)

>  <Synonyms> (770)
N/A

>  <Target> (770)
FGFR

>  <Form> (770)
Free Base

>  <CAS> (770)
1346242-81-6

>  <URL> (770)
http://www.selleckchem.com/products/jnj-42756493-erdafitinib.html

$$$$
Y-39983 HCl.cdx
csChFnd80/07312111292D

 24 24  0  0  0  0  0  0  0  0999 V2000
    9.6794    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6794    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8919    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1043    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1043    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8919    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6390    3.2632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2085    1.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6008    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3168    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7416    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3789    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.5914    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5914    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.4575    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.4575    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
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 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
M  END
>  <Mol_ID> (771)
3337

>  <Formula> (771)
C16H18Cl2N4O

>  <MolWeight> (771)
353.24632

>  <Cat> (771)
S7935

>  <Name> (771)
Y-39983 HCl

>  <Synonyms> (771)
Y-33075 HCl

>  <Target> (771)
ROCK

>  <Form> (771)
dihydrochloride

>  <CAS> (771)
173897-44-4

>  <URL> (771)
http://www.selleckchem.com/products/y-39983-hcl.html

$$$$
E7449.cdx
csChFnd80/07312111292D

 24 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (772)
3395

>  <Formula> (772)
C18H15N5O

>  <MolWeight> (772)
317.3446

>  <Cat> (772)
S8419

>  <Name> (772)
E7449

>  <Synonyms> (772)
N/A

>  <Target> (772)
PARP

>  <Form> (772)
Free Base

>  <CAS> (772)
1140964-99-3

>  <URL> (772)
http://www.selleckchem.com/products/e7449.html

$$$$
BIX01294 3HCl.cdx
csChFnd80/07312111292D

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  1 10  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 20 21  2  0  0  0  0
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 12 18  1  0  0  0  0
 11 15  1  0  0  0  0
 25 26  1  0  0  0  0
  8 25  1  0  0  0  0
 27 28  1  0  0  0  0
  7 27  1  0  0  0  0
 29 30  1  0  0  0  0
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 34 35  1  0  0  0  0
 29 35  1  0  0  0  0
 32 36  1  0  0  0  0
  2 29  1  0  0  0  0
M  END
>  <Mol_ID> (773)
3416

>  <Formula> (773)
C28H41Cl3N6O2

>  <MolWeight> (773)
600.02314

>  <Cat> (773)
S8006

>  <Name> (773)
BIX 01294

>  <Synonyms> (773)
N/A

>  <Target> (773)
Histone Methyltransferase

>  <Form> (773)
trihydrochloride

>  <CAS> (773)
1392399-03-9

>  <URL> (773)
http://www.selleckchem.com/products/bix-01294.html

$$$$
DAPTA.cdx
csChFnd80/07312111292D

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   12.1244    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 28 63  1  6  0  0  0
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M  END
>  <Mol_ID> (774)
3422

>  <Formula> (774)
C35H56N10O15

>  <MolWeight> (774)
856.87714

>  <Cat> (774)
S8501

>  <Name> (774)
DAPTA

>  <Synonyms> (774)
D-Ala-peptide T-amide, peptide T

>  <Target> (774)
gp120 Bal-CCR5,CM235-CCR5

>  <Form> (774)
free base

>  <CAS> (774)
106362-34-9

>  <URL> (774)
http://www.selleckchem.com/products/dapta.html

$$$$
Tofogliflozin(CSG 452).cdx
csChFnd80/07312111292D

 29 31  0  0  0  0  0  0  0  0999 V2000
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    7.3604    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1480    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    6.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812    5.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    3.9944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2347    3.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    2.3719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7388    1.3315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1082    1.6226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5408    2.9540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4326    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    0.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9102    3.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5728    3.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7853    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    3.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2102    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2102    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6350    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  1  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
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 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (775)
3461

>  <Formula> (775)
C22H28O7

>  <MolWeight> (775)
404.45352

>  <Cat> (775)
S8558

>  <Name> (775)
Tofogliflozin(CSG 452)

>  <Synonyms> (775)
N/A

>  <Target> (775)
hSGLT2

>  <Form> (775)
hydrate 

>  <CAS> (775)
1201913-82-7

>  <URL> (775)
http://www.selleckchem.com/products/tofogliflozin-csg-452.html

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/07312111292D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (776)
3465

>  <Formula> (776)
C2HCl2NaO2

>  <MolWeight> (776)
150.92391

>  <Cat> (776)
S8615

>  <Name> (776)
Sodium dichloroacetate (DCA)

>  <Synonyms> (776)
bichloroacetic acid, BCA

>  <Target> (776)
PDK

>  <Form> (776)
sodium salt

>  <CAS> (776)
2156-56-1

>  <URL> (776)
http://www.selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
Gilteritinib (ASP2215).cdx
csChFnd80/07312111292D

 40 44  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 14  1  0  0  0  0
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 17 18  2  0  0  0  0
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 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 13 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 13  1  0  0  0  0
M  END
>  <Mol_ID> (777)
3475

>  <Formula> (777)
C29H44N8O3

>  <MolWeight> (777)
552.71146

>  <Cat> (777)
S7754

>  <Name> (777)
Gilteritinib (ASP2215)

>  <Synonyms> (777)
N/A

>  <Target> (777)
FLT3,Axl 

>  <Form> (777)
free base

>  <CAS> (777)
1254053-43-4

>  <URL> (777)
http://www.selleckchem.com/products/gilteritinib-asp2215.html

$$$$
Tucidinostat (Chidamide).cdx
csChFnd80/07312111292D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 13 22  2  0  0  0  0
  9 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27  9  1  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (778)
3477

>  <Formula> (778)
C22H19FN4O2

>  <MolWeight> (778)
390.4102632

>  <Cat> (778)
S8567

>  <Name> (778)
Tucidinostat (Chidamide)

>  <Synonyms> (778)
HBI-8000, CS-055

>  <Target> (778)
HDAC3,HDAC10,HDAC1,HDAC2 

>  <Form> (778)
free base

>  <CAS> (778)
743420-02-2

>  <URL> (778)
http://www.selleckchem.com/products/tucidinostat-chidamide.html

$$$$
S3669 Carmustine.cdx
csChFnd80/07312111292D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (779)
3502

>  <Formula> (779)
C5H9Cl2N3O2

>  <MolWeight> (779)
214.04986

>  <Cat> (779)
S3669

>  <Name> (779)
Carmustine

>  <Synonyms> (779)
bis-chloroethylnitrosourea, BCNU, BiCNU|

>  <Target> (779)
Others

>  <Form> (779)
free base

>  <CAS> (779)
154-93-8

>  <URL> (779)
http://www.selleckchem.com/products/carmustine.html

$$$$
Diphenyleneiodonium chloride (DPI).cdx
csChFnd80/07312111292D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.9260    1.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983    2.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447    3.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    4.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464    4.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224    1.4396    0.0000 I   0  3  0  0  0  0  0  0  0  0  0  0
    4.5634    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446    3.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9298    1.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773    2.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4584    4.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921    4.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
M  END
>  <Mol_ID> (780)
3505

>  <Formula> (780)
C12H8ClI

>  <MolWeight> (780)
314.54939

>  <Cat> (780)
S8639

>  <Name> (780)
Diphenyleneiodonium chloride (DPI)

>  <Synonyms> (780)
N/A

>  <Target> (780)
NADPH oxidase

>  <Form> (780)
chloride

>  <CAS> (780)
4673-26-1

>  <URL> (780)
http://www.selleckchem.com/products/diphenyleneiodonium-chloride-dpi.html

$$$$
S5141 Pyrithioxin.cdx
csChFnd80/07312111292D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6448    4.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    5.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349    3.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    3.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199    4.1653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696    4.1826    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    5.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    7.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646    5.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2846    3.4870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4945    4.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7094    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7144    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9194    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9294    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5045    1.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1343    3.5043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1393    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9344    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2896    2.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3542    1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (781)
3544

>  <Formula> (781)
C16H20N2O4S2

>  <MolWeight> (781)
368.471

>  <Cat> (781)
S5141

>  <Name> (781)
Pyrithioxin

>  <Synonyms> (781)
Bonifen, Encefabol, Pyritinol, Vitamin B6 disulfide

>  <Target> (781)
Others

>  <Form> (781)
free base

>  <CAS> (781)
1098-97-1

>  <URL> (781)
http://www.selleckchem.com/products/pyrithioxin.html

$$$$
S5136 Calcium folinate.cdx
csChFnd80/07312111292D

 36 37  0  0  0  0  0  0  0  0999 V2000
   17.6717    1.7626    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.6577    7.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747    6.3010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    8.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    6.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8747    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    9.0920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    9.1117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    7.0072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    4.9321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    8.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2948    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0971    4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    8.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5095    7.0031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    6.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9559    7.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    4.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579    6.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9500    4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579    4.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3690    4.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5810    4.9248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3690    2.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7944    4.2242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9583    4.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7569    2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1937    4.2115    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9583    6.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5603    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5538    0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7585    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3408    0.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    4.2113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 25  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 35  2  0  0  0  0
 33 34  1  0  0  0  0
  7 36  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (782)
3559

>  <Formula> (782)
C20H21CaN7O7

>  <MolWeight> (782)
511.50144

>  <Cat> (782)
S5136

>  <Name> (782)
Calcium folinate

>  <Synonyms> (782)
Leucovorin calcium, Folinic acid calcium salt, Wellcovorin

>  <Target> (782)
Others

>  <Form> (782)
calcium salt

>  <CAS> (782)
1492-18-8

>  <URL> (782)
http://www.selleckchem.com/products/calcium-folinate.html

$$$$
S5033 Terconazole.cdx
csChFnd80/07312111292D

 36 40  0  0  0  0  0  0  0  0999 V2000
   14.3228    6.8085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2596    5.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4554    7.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3860    5.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3091    9.0237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3877   11.0932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6228    8.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    3.5155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8270    4.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3495    9.9605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    2.1022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7801   11.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0967    9.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6290    6.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7637    3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071    6.3375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6264    4.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    2.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    3.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    1.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2534    7.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    3.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5658    5.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8946    5.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4762    4.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0699    2.6469    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  1  0  0  0
  4  1  1  0  0  0  0
  7  1  1  0  0  0  0
  1  2  1  6  0  0  0
  9  2  1  0  0  0  0
 14  2  2  0  0  0  0
  5  3  1  0  0  0  0
 17  4  1  0  0  0  0
 10  5  1  0  0  0  0
 13  5  1  0  0  0  0
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  6 12  1  0  0  0  0
 22  7  1  0  0  0  0
  8 16  1  0  0  0  0
 18  8  1  0  0  0  0
 19  8  1  0  0  0  0
 15  9  2  0  0  0  0
 27  9  1  0  0  0  0
 12 10  2  0  0  0  0
 11 21  1  0  0  0  0
 26 11  1  0  0  0  0
 20 11  1  0  0  0  0
 29 14  1  0  0  0  0
 15 25  1  0  0  0  0
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 24 16  2  0  0  0  0
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 17 22  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 23 33  2  0  0  0  0
 24 32  1  0  0  0  0
 25 29  2  0  0  0  0
 34 25  1  0  0  0  0
 26 35  1  0  0  0  0
 26 36  1  0  0  0  0
 28 31  1  0  0  0  0
 30 28  1  0  0  0  0
 32 30  2  0  0  0  0
 33 30  1  0  0  0  0
M  END
>  <Mol_ID> (783)
3603

>  <Formula> (783)
C26H31Cl2N5O3

>  <MolWeight> (783)
532.46204

>  <Cat> (783)
S5033

>  <Name> (783)
Terconazole

>  <Synonyms> (783)
Terazol 3, Terazol 7, Triaconazole, Gyno-Terazol 

>  <Target> (783)
Anti-infection

>  <Form> (783)
free base

>  <CAS> (783)
67915-31-5

>  <URL> (783)
http://selleckchem.com/products/terconazole.html

$$$$
S5049 Thiocolchicoside.cdx
csChFnd80/07312111292D

 39 42  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    8.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7617    9.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692    5.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3415    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8286    9.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692   11.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7415    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8286   10.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0900   11.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0456   12.7720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3834   13.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4415    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7415    4.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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 10 16  1  0  0  0  0
 11 17  1  1  0  0  0
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 14 20  1  0  0  0  0
 15 36  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 23 20  1  1  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
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 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
 27 38  1  1  0  0  0
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 28 30  1  0  0  0  0
 30 32  1  6  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (784)
3604

>  <Formula> (784)
C27H33NO10S

>  <MolWeight> (784)
563.61662

>  <Cat> (784)
S5049

>  <Name> (784)
Thiocolchicoside

>  <Synonyms> (784)
Thiocolchicine 2-glucoside analog, Coltramyl

>  <Target> (784)
GABA Receptor

>  <CAS> (784)
602-41-5

>  <URL> (784)
http://selleckchem.com/products/thiocolchicoside.html

$$$$
S5200 Diaveridine.cdx
csChFnd80/07312111292D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8587    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719    2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    0.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957    2.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    2.7978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191    2.0819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957    4.1866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4946    0.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    0.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    2.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9307    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (785)
3626

>  <Formula> (785)
C13H16N4O2

>  <MolWeight> (785)
260.29174

>  <Cat> (785)
S5200

>  <Name> (785)
Diaveridine

>  <Synonyms> (785)
AI3-23935, CCRIS-3784

>  <Target> (785)
DHFR

>  <Form> (785)
free base

>  <CAS> (785)
5355-16-8

>  <URL> (785)
http://selleckchem.com/products/diaveridine.html

$$$$
S5210 Sulfamethazine Sodium Salt.cdx
csChFnd80/07312111292D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
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  5 10  1  0  0  0  0
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 10 13  2  0  0  0  0
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 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
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 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (786)
3632

>  <Formula> (786)
C12H13N4NaO2S

>  <MolWeight> (786)
300.31199

>  <Cat> (786)
S5210

>  <Name> (786)
Sulfamethazine Sodium Salt

>  <Synonyms> (786)
Sulfadimethyldiazine Sodium Salt

>  <Target> (786)
Anti-infection

>  <Form> (786)
sodium salt 

>  <CAS> (786)
1981-58-4

>  <URL> (786)
http://selleckchem.com/products/sulfamethazine-sodium-salt.html

$$$$
S5062 Daclatasvir Digydrochloride.cdx
csChFnd80/07312111292D

 56 59  0  0  0  0  0  0  0  0999 V2000
   25.8373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4144    4.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0829    4.4605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0829    3.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4144    2.6279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9503    2.2376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6188    2.6702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7959    1.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6188    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.8602    2.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1917    3.0605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1917    4.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8602    4.8931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3243    5.2834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1862    4.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1230    5.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8168    4.2928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8800    3.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3842    5.6243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3111    1.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5153    3.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5884    7.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (787)
3644

>  <Formula> (787)
C40H52Cl2N8O6

>  <MolWeight> (787)
811.79688

>  <Cat> (787)
S5062

>  <Name> (787)
Daclatasvir Digydrochloride

>  <Synonyms> (787)
N/A

>  <Target> (787)
HCV Protease

>  <Form> (787)
dihydrochloride 

>  <CAS> (787)
1009119-65-6

>  <URL> (787)
http://selleckchem.com/products/daclatasvir-digydrochloride.html

$$$$
S5077 Regorafenib Monohydrate.cdx
csChFnd80/07312111292D

 34 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (788)
3648

>  <Formula> (788)
C21H17ClF4N4O4

>  <MolWeight> (788)
500.8306928

>  <Cat> (788)
S5077

>  <Name> (788)
Regorafenib Monohydrate

>  <Synonyms> (788)
N/A

>  <Target> (788)
VEGFR,PDGFR,c-Kit,c-RET,Raf

>  <Form> (788)
monohydrate

>  <CAS> (788)
1019206-88-2

>  <URL> (788)
http://selleckchem.com/products/regorafenib-monohydrate.html

$$$$
SNS-314.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (789)
3666

>  <Formula> (789)
C18H15ClN6OS2

>  <MolWeight> (789)
430.9343

>  <Cat> (789)
S8699

>  <Name> (789)
SNS-314 Mesylate

>  <Synonyms> (789)
N/A

>  <Target> (789)
Aurora Kinase

>  <CAS> (789)
1057249-41-8

>  <URL> (789)
http://selleckchem.com/products/sns-314.html

$$$$
S4957 Linalool.cdx
csChFnd80/07312111292D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    5.3622    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (790)
3670

>  <Formula> (790)
C10H18O

>  <MolWeight> (790)
154.24932

>  <Cat> (790)
S4957

>  <Name> (790)
Linalool

>  <Synonyms> (790)
Phantol

>  <Target> (790)
NMDAR

>  <Form> (790)
free base

>  <CAS> (790)
78-70-6

>  <URL> (790)
http://selleckchem.com/products/linalool.html

$$$$
S5029 Etofylline.cdx
csChFnd80/07312111292D

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 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (791)
3689

>  <Formula> (791)
C9H12N4O3

>  <MolWeight> (791)
224.21658

>  <Cat> (791)
S5029

>  <Name> (791)
Etofylline

>  <Synonyms> (791)
Aethophyllinum, Cordalin, Oxyphylline

>  <Target> (791)
Others

>  <CAS> (791)
 519-37-9

>  <URL> (791)
http://selleckchem.com/products/etofylline.html

$$$$
S5032 Mephenesin.cdx
csChFnd80/07312111292D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2089    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0408    2.8010    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2801    2.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0408    4.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4608    2.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (792)
3690

>  <Formula> (792)
C10H14O3

>  <MolWeight> (792)
182.21636

>  <Cat> (792)
S5032

>  <Name> (792)
Mephenesin

>  <Synonyms> (792)
Decontractyl, Cresoxydiol, Memphenesin, Mephedan

>  <Target> (792)
NMDAR

>  <Form> (792)
free base

>  <CAS> (792)
59-47-2

>  <URL> (792)
http://selleckchem.com/products/mephenesin.html

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/07312111292D

 35 35  0  0  0  0  0  0  0  0999 V2000
   21.7944    4.8951    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.2073    7.0895    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.7940    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    4.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7940    4.9059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0065    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2189    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    2.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6438    4.9059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5816    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0065    7.0059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3692    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1567    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1567    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9401    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    4.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    6.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5075    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5075    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.0227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    2.1181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    2.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    4.2201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  3 11  2  0  0  0  0
  3 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 13 20  2  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 24 33  2  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 25 35  1  0  0  0  0
 23 30  1  0  0  0  0
 21 23  1  0  0  0  0
 17 21  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (793)
3703

>  <Formula> (793)
C20H20N8Na2O5

>  <MolWeight> (793)
498.40294

>  <Cat> (793)
S5097

>  <Name> (793)
Methotrexate disodium

>  <Synonyms> (793)
N/A

>  <Target> (793)
DHFR,Dehydrogenase

>  <Form> (793)
disodium salt

>  <CAS> (793)
7413-34-5

>  <URL> (793)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S5232 Alectinib hydrochloride.cdx
csChFnd80/07312111292D

 37 41  0  0  0  0  0  0  0  0999 V2000
   13.4556    5.2894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    5.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    3.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    3.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556    3.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0249    1.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4173    1.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2401    2.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6708    4.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2785    4.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6325    2.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0248    2.4389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    1.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    5.5567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    7.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    6.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    9.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.6567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    6.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8116    6.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0118    6.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    2.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    3.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8698    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  1 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5 14  2  0  0  0  0
 18 19  3  0  0  0  0
 11 18  1  0  0  0  0
  6 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 24 30  1  0  0  0  0
 16 21  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
 35 36  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
>  <Mol_ID> (794)
3705

>  <Formula> (794)
C30H35ClN4O2

>  <MolWeight> (794)
519.0775

>  <Cat> (794)
S5232

>  <Name> (794)
Alectinib hydrochloride

>  <Synonyms> (794)
AF802 hydrochloride

>  <Target> (794)
ALK

>  <Form> (794)
hydrochloride 

>  <CAS> (794)
1256589-74-8

>  <URL> (794)
http://selleckchem.com/products/alectinib-hydrochloride.html

$$$$
S5273 Canrenone.cdx
csChFnd80/07312111292D

 28 32  0  0  0  0  0  0  0  0999 V2000
    8.4670    4.5554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1590    4.2459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3253    3.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7163    5.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4987    5.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1715    2.7853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9789    4.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9569    5.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4299    2.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5682    6.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1535    6.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284    2.1168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7948    4.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5871    7.5609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8113    2.7975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0284    0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    2.1622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8897    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188    3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    2.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1715    1.5103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9789    3.5568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    1.4277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  6  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 11  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  1  0  0  0
 13 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  6  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 19  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (795)
3734

>  <Formula> (795)
C22H28O3

>  <MolWeight> (795)
340.45592

>  <Cat> (795)
S5273

>  <Name> (795)
Canrenone

>  <Synonyms> (795)
Aldadiene, SC-9376, RP-11614, 6,7-Dehydro-7¦Á-desthioacetylspironolactone

>  <Target> (795)
Others

>  <Form> (795)
free base

>  <CAS> (795)
976-71-6

>  <URL> (795)
http://selleckchem.com/products/canrenone.html

$$$$
S5243 Ruxolitinib  Phosphate.cdx
csChFnd80/07312111292D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    2.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    0.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    6.3506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    6.3506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371    7.4831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1678    8.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    7.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    9.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   11.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7984    9.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (796)
3754

>  <Formula> (796)
C17H21N6O4P

>  <MolWeight> (796)
404.360201

>  <Cat> (796)
S5243

>  <Name> (796)
Ruxolitinib Phosphate

>  <Synonyms> (796)
INCB018424, INC424

>  <Target> (796)
JAK

>  <Form> (796)
phosphate 

>  <CAS> (796)
1092939-17-7

>  <URL> (796)
http://selleckchem.com/products/ruxolitinib-phosphate.html

$$$$
S5098 Gefitinib hydrochloride.cdx
csChFnd80/07312111292D

 32 34  0  0  0  0  0  0  0  0999 V2000
   10.9179    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1553    4.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9179    6.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6978    4.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1579    7.0386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 26 27  1  0  0  0  0
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 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (797)
3768

>  <Formula> (797)
C22H25Cl2FN4O3

>  <MolWeight> (797)
483.3633032

>  <Cat> (797)
S5098

>  <Name> (797)
Gefitinib hydrochloride

>  <Synonyms> (797)
ZD1839 hydrochloride

>  <Target> (797)
EGFR

>  <Form> (797)
hydrochloride 

>  <CAS> (797)
184475-55-6

>  <URL> (797)
http://selleckchem.com/products/gefitinib-hydrochloride.html

$$$$
S5233 Fenretinide.cdx
csChFnd80/07312111292D

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.4121    2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    2.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
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 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
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M  END
>  <Mol_ID> (798)
3769

>  <Formula> (798)
C26H33NO2

>  <MolWeight> (798)
391.54572

>  <Cat> (798)
S5233

>  <Name> (798)
Fenretinide

>  <Synonyms> (798)
4-hydroxy(phenyl)retinamide, 4-HPR, MK-4016

>  <Target> (798)
Others

>  <Form> (798)
free base

>  <CAS> (798)
65646-68-6

>  <URL> (798)
http://selleckchem.com/products/fenretinide.html

$$$$
S5279 Fendiline hydrochloride.cdx
csChFnd80/07312111292D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (799)
3774

>  <Formula> (799)
C23H26ClN

>  <MolWeight> (799)
351.91224

>  <Cat> (799)
S5279

>  <Name> (799)
Fendiline hydrochloride

>  <Synonyms> (799)
N/A

>  <Target> (799)
Calcium Channel,Ras

>  <Form> (799)
hydrochloride 

>  <CAS> (799)
13636-18-5

>  <URL> (799)
http://selleckchem.com/products/fendiline-hydrochloride.html

$$$$
S5285 RU58841.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (800)
3775

>  <Formula> (800)
C17H18F3N3O3

>  <MolWeight> (800)
369.3383296

>  <Cat> (800)
S5285

>  <Name> (800)
RU58841

>  <Synonyms> (800)
PSK3841, HMR3841

>  <Target> (800)
Androgen Receptor

>  <Form> (800)
free base

>  <CAS> (800)
154992-24-2

>  <URL> (800)
http://selleckchem.com/products/ru58841.html

$$$$
S5286 Ramatroban.cdx
csChFnd80/07312111292D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.9247    5.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243    4.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    6.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1374    6.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926    3.9301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1367    3.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    5.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240    7.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3456    5.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1611    2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3494    4.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    5.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316    7.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5539    6.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    6.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4591    6.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0638    4.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9694    5.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7475    8.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8473    6.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4477    9.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5476    8.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8444    9.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5420   10.6207    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  6  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
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 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
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 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (801)
3776

>  <Formula> (801)
C21H21FN2O4S

>  <MolWeight> (801)
416.4658432

>  <Cat> (801)
S5286

>  <Name> (801)
Ramatroban

>  <Synonyms> (801)
BAY u 3405

>  <Target> (801)
Thrombin

>  <Form> (801)
free base

>  <CAS> (801)
116649-85-5

>  <URL> (801)
http://selleckchem.com/products/ramatroban.html

$$$$
S5297 Vidarabine monohydrate.cdx
csChFnd80/07312111292D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.1810    6.9304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154    7.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396    5.6018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3610    8.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279    8.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146    6.6489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    5.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617    4.4758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2016    9.1981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369    9.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9393    7.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2735    2.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    2.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  1  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (802)
3784

>  <Formula> (802)
C10H15N5O5

>  <MolWeight> (802)
285.2566

>  <Cat> (802)
S5297

>  <Name> (802)
Vidarabine monohydrate

>  <Synonyms> (802)
Spongoadenosine monohydrate, Vira-A monohydrate

>  <Target> (802)
DNA/RNA Synthesis

>  <Form> (802)
hydrate 

>  <CAS> (802)
24356-66-9

>  <URL> (802)
http://selleckchem.com/products/vidarabine-monohydrate.html

$$$$
S5298 Amoxicillin trihydrate.cdx
csChFnd80/07312111292D

 29 28  0  0  0  0  0  0  0  0999 V2000
   17.2020    7.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1920    6.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7536    4.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5718    3.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6081    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6162    4.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7439    2.5076    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4144    2.9461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1883    1.5644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0089    2.9576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0189    1.9676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6658    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6759    1.3523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0382    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3236    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9612    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6090    3.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6190    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9813    1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3336    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3124    3.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5626    6.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   29.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   19.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 15 21  2  0  0  0  0
 12 22  2  0  0  0  0
  3 23  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  2  0  0  0  0
  2 26  1  0  0  0  0
M  END
>  <Mol_ID> (803)
3785

>  <Formula> (803)
C16H25N3O8S

>  <MolWeight> (803)
419.45

>  <Cat> (803)
S5298

>  <Name> (803)
Amoxicillin trihydrate

>  <Synonyms> (803)
Amoxil trihydrate, Amoxipen trihydrate, Moxaline trihydrate 

>  <Target> (803)
Anti-infection

>  <Form> (803)
trihydrate

>  <CAS> (803)
61336-70-7

>  <URL> (803)
http://selleckchem.com/products/amoxicillin-trihydrate.html

$$$$
S5069 Dabrafenib Mesylate.cdx
csChFnd80/07312111292D

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9777    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.1777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.3777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3373    2.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1470    8.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7947    8.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2695    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1938    2.0356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  8  2  0  0  0  0
  8  1  1  0  0  0  0
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  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  2  0  0  0  0
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 25 26  1  0  0  0  0
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 29 30  2  0  0  0  0
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 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (804)
3841

>  <Formula> (804)
C24H24F3N5O5S3

>  <MolWeight> (804)
615.6680696

>  <Cat> (804)
S5069

>  <Name> (804)
Dabrafenib Mesylate

>  <Synonyms> (804)
GSK2118436 Mesylate

>  <Target> (804)
Raf

>  <Form> (804)
mesylate

>  <CAS> (804)
1195768-06-9

>  <URL> (804)
http://selleckchem.com/products/dabrafenib-mesylate.html

$$$$
S5325 Nitisinone.cdx
csChFnd80/07312111292D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    3.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.5125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7869    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.4126    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2748    6.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    6.1126    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (805)
3848

>  <Formula> (805)
C14H10F3NO5

>  <MolWeight> (805)
329.2281096

>  <Cat> (805)
S5325

>  <Name> (805)
Nitisinone

>  <Synonyms> (805)
N/A

>  <Target> (805)
Others

>  <Form> (805)
free base

>  <CAS> (805)
104206-65-7

>  <URL> (805)
http://selleckchem.com/products/nitisinone.html

$$$$
S5341 Metroprolol succinate.cdx
csChFnd80/07312111292D

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    7.3289    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3314    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9643    2.8054    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   15.8135    2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5942    4.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8066    5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3818    5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0191    4.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1693    4.4812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0191    3.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2903    6.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    8.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5002    8.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    5.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8619    7.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7089    7.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    6.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9232    8.3663    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6365    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3476    8.3671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5598    7.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7723    8.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5598    6.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
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  7  9  1  0  0  0  0
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 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
M  END
>  <Mol_ID> (806)
3851

>  <Formula> (806)
C34H56N2O10

>  <MolWeight> (806)
652.81584

>  <Cat> (806)
S5341

>  <Name> (806)
Metroprolol succinate

>  <Synonyms> (806)
Metoprolol succinate

>  <Target> (806)
Adrenergic Receptor

>  <Form> (806)
succinate

>  <CAS> (806)
98418-47-4

>  <URL> (806)
http://selleckchem.com/products/metroprolol-succinate.html

$$$$
S5234 Nintedanib Ethanesulfonate Salt.cdx
csChFnd80/07312111292D

 46 49  0  0  0  0  0  0  0  0999 V2000
    7.3937    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8363    6.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840    5.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4941    6.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    8.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    8.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1987    7.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    5.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    6.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1242    9.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4936    9.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4303    8.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    7.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262   10.8811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2956   11.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6579   12.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2855   10.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6378   10.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6278    9.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9801    9.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3424   11.2693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3525   12.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0002   11.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6947   11.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9362   11.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4689    4.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6813    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2565    4.0011    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9565    2.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5565    5.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0440    3.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 10  1  0  0  0  0
  2 13  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 15  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
 31 32  1  0  0  0  0
 28 29  1  0  0  0  0
 28 39  1  0  0  0  0
 25 28  1  0  0  0  0
 21 22  1  0  0  0  0
 14 21  1  0  0  0  0
  3 14  2  0  0  0  0
 12 40  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (807)
3858

>  <Formula> (807)
C33H39N5O7S

>  <MolWeight> (807)
649.75706

>  <Cat> (807)
S5234

>  <Name> (807)
Nintedanib Ethanesulfonate Salt

>  <Synonyms> (807)
Intedanib, BIBF 1120

>  <Target> (807)
VEGFR,FGFR,PDGFR

>  <Form> (807)
ethanesulfonate 

>  <CAS> (807)
656247-18-6

>  <URL> (807)
http://selleckchem.com/products/nintedanib-ethanesulfonate-salt.html

$$$$
S5242 Cediranib Maleate.cdx
csChFnd80/07312111292D

 41 44  0  0  0  0  0  0  0  0999 V2000
   10.8290    3.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    3.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    7.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    7.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    7.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8912    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1036    7.8882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2500    9.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6194    9.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3194    8.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3826    7.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    9.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    9.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    5.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    3.2556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    5.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    3.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    7.1882    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7509    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9633    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7509    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9591    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9633    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1715    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9591    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1673    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 12  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 14 15  1  0  0  0  0
  8 11  1  0  0  0  0
 20 21  1  0  0  0  0
  7 20  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 23 31  1  0  0  0  0
 26 31  2  0  0  0  0
 24 32  1  0  0  0  0
 27 33  1  0  0  0  0
 22 28  1  0  0  0  0
  4 22  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 35 39  1  0  0  0  0
 37 40  2  0  0  0  0
 37 41  1  0  0  0  0
M  END
>  <Mol_ID> (808)
3860

>  <Formula> (808)
C29H31FN4O7

>  <MolWeight> (808)
566.5774432

>  <Cat> (808)
S5242

>  <Name> (808)
Cediranib Maleate

>  <Synonyms> (808)
AZD-2171 maleate

>  <Target> (808)
VEGFR

>  <Form> (808)
maleate

>  <CAS> (808)
 857036-77-2

>  <URL> (808)
http://selleckchem.com/products/cediranib-maleate.html

$$$$
S5453 Hyperoside.cdx
csChFnd80/07312111292D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    7.0063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    8.4063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9082    7.0189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6849    9.1126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2600    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9009    8.4189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1243    6.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6776   10.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1097    9.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1316    4.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  6  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 25 31  1  1  0  0  0
 25 29  1  0  0  0  0
 29 32  1  1  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (809)
3916

>  <Formula> (809)
C21H20O12

>  <MolWeight> (809)
464.3763

>  <Cat> (809)
S5453

>  <Name> (809)
Hyperoside

>  <Synonyms> (809)
Hyperin, Quercetin 3-galactoside

>  <Target> (809)
Others

>  <Form> (809)
free base

>  <CAS> (809)
482-36-0

>  <URL> (809)
http://selleckchem.com/products/hyperoside.html

$$$$
S5486 Fluorometholone.cdx
csChFnd80/07312111292D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6512    3.5034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8681    4.2068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2951    5.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6512    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    3.5034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6108    6.0499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2951    4.2068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8681    5.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4270    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    6.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    1.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3987    4.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6108    3.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    3.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0328    7.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    2.8068    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953    8.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9614    6.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    4.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2951    7.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    6.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3836    7.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2951    2.8068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    4.9102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  9  1  1  0  0  0  0
  1 23  1  1  0  0  0
  5  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 19  1  6  0  0  0
  3 10  1  0  0  0  0
  6  3  1  0  0  0  0
  3 24  1  1  0  0  0
  7  3  1  0  0  0  0
 12  4  2  0  0  0  0
 13  4  1  0  0  0  0
  7  5  1  0  0  0  0
  5 29  1  1  0  0  0
  5 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  6  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
  7 28  1  6  0  0  0
 10  8  1  0  0  0  0
  8 25  1  1  0  0  0
 16  9  2  0  0  0  0
 11 13  1  0  0  0  0
 18 12  1  0  0  0  0
 13 26  1  6  0  0  0
 14 15  1  0  0  0  0
 18 16  1  0  0  0  0
 20 17  2  0  0  0  0
 27 17  1  0  0  0  0
 21 18  2  0  0  0  0
M  END
>  <Mol_ID> (810)
3937

>  <Formula> (810)
C22H29FO4

>  <MolWeight> (810)
376.4616632

>  <Cat> (810)
S5486

>  <Name> (810)
Fluorometholone

>  <Synonyms> (810)
Oxylone

>  <Target> (810)
Glucocorticoid Receptor

>  <Form> (810)
free base

>  <CAS> (810)
426-13-1

>  <URL> (810)
http://selleckchem.com/products/fluorometholone.html

$$$$
S5524 Spermine, Tetrahydrochloride.cdx
csChFnd80/07312111292D

 18 13  0  0  0  0  0  0  0  0999 V2000
    7.2854    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4816    0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829    0.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6904    0.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    0.7382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8994    0.0893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    0.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1083    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3237    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5262    0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7543    0.1274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695   13.8728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   13.8728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9695   12.4728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5695   12.4728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (811)
3950

>  <Formula> (811)
C10H30Cl4N4

>  <MolWeight> (811)
348.184

>  <Cat> (811)
S5524

>  <Name> (811)
Spermine Tetrahydrochloride

>  <Synonyms> (811)
Gerontine tetrahydrochloride, Neuridine tetrahydrochloride, Musculamine tetrahydrochloride

>  <Target> (811)
Others

>  <Form> (811)
tetrahydrochloride 

>  <CAS> (811)
306-67-2

>  <URL> (811)
http://selleckchem.com/products/spermine-tetrahydrochloride.html

$$$$
S5538 Tropisetron.cdx
csChFnd80/07312111292D

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.5989    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    2.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0072    1.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2996    2.8280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6270    4.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8940    4.7834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4914    3.1134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4185    3.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5570    1.7202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1638    1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4466    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1527    4.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    4.2966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416    0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    2.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  6  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  1  0  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 11  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12  6  1  0  0  0  0
 13  2  2  0  0  0  0
 14  1  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17  1  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (812)
3957

>  <Formula> (812)
C17H20N2O2

>  <MolWeight> (812)
284.3529

>  <Cat> (812)
S5538

>  <Name> (812)
Tropisetron

>  <Synonyms> (812)
ICS 205-930

>  <Target> (812)
5-HT Receptor,AChR

>  <Form> (812)
free base

>  <CAS> (812)
89565-68-4

>  <URL> (812)
http://selleckchem.com/products/tropisetron.html

$$$$
S5554 Lanatoside C.cdx
csChFnd80/07312111292D

 72 80  0  0  0  0  0  0  0  0999 V2000
   27.7632   15.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.7632   16.8217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (813)
3967

>  <Formula> (813)
C49H76O20

>  <MolWeight> (813)
985.11574

>  <Cat> (813)
S5554

>  <Name> (813)
Lanatoside C

>  <Synonyms> (813)
N/A

>  <Target> (813)
ATPase

>  <Form> (813)
free base

>  <CAS> (813)
17575-22-3

>  <URL> (813)
http://selleckchem.com/products/lanatoside-c.html

$$$$
S5573 Tilmicosin phosphate.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (814)
3979

>  <Formula> (814)
C46H83N2O17P

>  <MolWeight> (814)
967.128181

>  <Cat> (814)
S5573

>  <Name> (814)
Tilmicosin phosphate

>  <Synonyms> (814)
N/A

>  <Target> (814)
Anti-infection

>  <Form> (814)
phosphate 

>  <CAS> (814)
137330-13-3

>  <URL> (814)
http://selleckchem.com/products/tilmicosin-phosphate.html

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/07312111292D

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M  END
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3986

>  <Formula> (815)
C9H14ClN3O5

>  <MolWeight> (815)
279.67756

>  <Cat> (815)
S5582

>  <Name> (815)
Cytarabine hydrochloride

>  <Synonyms> (815)
N/A

>  <Target> (815)
DNA/RNA Synthesis

>  <Form> (815)
hydrochloride 

>  <CAS> (815)
69-74-9

>  <URL> (815)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
S5205 Nilotinib  hydrochloride.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (816)
4022

>  <Formula> (816)
C28H23ClF3N7O

>  <MolWeight> (816)
565.9767296

>  <Cat> (816)
S5205

>  <Name> (816)
Nilotinib hydrochloride

>  <Synonyms> (816)
AMN-107 HCl

>  <Target> (816)
Bcr-Abl

>  <Form> (816)
hydrochloride 

>  <CAS> (816)
923288-95-3

>  <URL> (816)
http://selleckchem.com/products/nilotinib-hydrochloride.html

$$$$
S5240 lenvatinib Mesylate.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (817)
4024

>  <Formula> (817)
C22H23ClN4O7S

>  <MolWeight> (817)
522.95862

>  <Cat> (817)
S5240

>  <Name> (817)
lenvatinib Mesylate

>  <Synonyms> (817)
N/A

>  <Target> (817)
VEGFR

>  <Form> (817)
Mesylate

>  <CAS> (817)
 857890-39-2

>  <URL> (817)
http://selleckchem.com/products/lenvatinib-mesylate.html

$$$$
S5247 Selamectin.cdx
csChFnd80/07312111292D

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    3.6214    6.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3723    9.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1269    7.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3723    8.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7759    1.6863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2706   11.6886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8801    5.8635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  1 58  1  1  0  0  0
  3  2  1  0  0  0  0
 10  2  1  0  0  0  0
  2 37  1  6  0  0  0
  4  3  1  0  0  0  0
  9  3  1  0  0  0  0
  3 56  1  6  0  0  0
 27  4  2  0  0  0  0
  8  4  1  0  0  0  0
 13  5  1  0  0  0  0
 30  5  2  0  0  0  0
  8  6  2  0  0  0  0
  7 18  1  0  0  0  0
  7 11  1  6  0  0  0
  7 38  1  1  0  0  0
  7 19  1  0  0  0  0
 45  8  1  0  0  0  0
 28  9  1  0  0  0  0
 28 10  1  0  0  0  0
 29 10  2  0  0  0  0
 20 11  1  0  0  0  0
 12 25  1  1  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 22 13  1  1  0  0  0
 23 14  1  0  0  0  0
 21 15  1  0  0  0  0
 16 21  1  0  0  0  0
 16 42  1  1  0  0  0
 23 16  1  0  0  0  0
 17 34  1  0  0  0  0
 24 17  1  0  0  0  0
 17 25  1  6  0  0  0
 18 22  1  0  0  0  0
 19 33  1  0  0  0  0
 20 39  1  1  0  0  0
 20 35  1  0  0  0  0
 21 43  1  6  0  0  0
 32 22  1  0  0  0  0
 23 47  1  6  0  0  0
 46 24  1  0  0  0  0
 26 24  2  0  0  0  0
 26 41  1  0  0  0  0
 44 27  1  0  0  0  0
 31 29  1  0  0  0  0
 36 31  2  0  0  0  0
 33 32  1  0  0  0  0
 41 33  1  0  0  0  0
 33 57  1  6  0  0  0
 34 36  1  0  0  0  0
 34 48  1  6  0  0  0
 35 40  1  0  0  0  0
 35 49  1  6  0  0  0
 40 38  1  0  0  0  0
 50 39  1  0  0  0  0
 51 39  1  0  0  0  0
 52 43  1  0  0  0  0
 54 50  1  0  0  0  0
 53 51  1  0  0  0  0
 53 55  1  0  0  0  0
 55 54  1  0  0  0  0
M  END
>  <Mol_ID> (818)
4025

>  <Formula> (818)
C43H63NO11

>  <MolWeight> (818)
769.96042

>  <Cat> (818)
S5247

>  <Name> (818)
Selamectin

>  <Synonyms> (818)
N/A

>  <Target> (818)
others

>  <Form> (818)
free base

>  <CAS> (818)
 220119-17-5

>  <URL> (818)
http://selleckchem.com/products/.html

$$$$
S5267 Nylidrin Hydrochloride.cdx
csChFnd80/07312111292D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0480    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3480    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.3480    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    0.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7504    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (819)
4028

>  <Formula> (819)
C19H26ClNO2

>  <MolWeight> (819)
335.86824

>  <Cat> (819)
S5267

>  <Name> (819)
Nylidrin Hydrochloride

>  <Synonyms> (819)
Buphenine hydrochloride

>  <Target> (819)
¦Â-adrenergic receptor

>  <Form> (819)
hydrochloride 

>  <CAS> (819)
849-55-8

>  <URL> (819)
http://selleckchem.com/products/.html

$$$$
S5651 Dexrazoxane.cdx
csChFnd80/07312111292D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4220    2.8015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    4.8955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2090    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    6.2915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8400    4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    0.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    6.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    6.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    8.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319    9.0941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066    9.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0525    9.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (820)
4057

>  <Formula> (820)
C11H16N4O4

>  <MolWeight> (820)
268.26914

>  <Cat> (820)
S5651

>  <Name> (820)
Dexrazoxane

>  <Synonyms> (820)
ICRF-187

>  <Target> (820)
Others

>  <Form> (820)
free base

>  <CAS> (820)
24584-09-6

>  <URL> (820)
http://selleckchem.com/products/dexrazoxane.html

$$$$
S5542 7-Nitroindazole.cdx
csChFnd80/07312111292D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5792    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (821)
4066

>  <Formula> (821)
C7H5N3O2

>  <MolWeight> (821)
163.1335

>  <Cat> (821)
S5542

>  <Name> (821)
7-Nitroindazole

>  <Synonyms> (821)
N/A

>  <Target> (821)
neuronal?nitric oxide synthase

>  <Form> (821)
free base

>  <CAS> (821)
2942-42-9

>  <URL> (821)
http://selleckchem.com/products/.html

$$$$
S5353 Cefpiramide sodium.cdx
csChFnd80/07312111292D

 44 47  0  0  0  0  0  0  0  0999 V2000
   12.2990    2.9162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2990    4.3627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5059    2.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8755    2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8755    4.3627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5059    5.0975    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7511    2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5059    0.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    5.0975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7511    4.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9580    2.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7046    0.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3144    0.1393    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3849    4.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1026    2.9162    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2323    5.0744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3849    2.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3464    2.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2323    6.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    4.3473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4856    0.8689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4971    2.7754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4314    7.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643    7.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7882    5.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8906    0.5790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5467    1.8157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4314    8.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643    8.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582    4.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7882    6.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2557    9.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    5.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582    2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2557   10.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    4.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    6.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    2.2897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0074    0.1693    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.9209    5.7107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  6  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  2  0  0  0  0
 26 32  1  0  0  0  0
 26 33  2  0  0  0  0
 27 29  2  0  0  0  0
 30 34  2  0  0  0  0
 31 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  2  0  0  0  0
 38 41  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 44  1  6  0  0  0
M  END
>  <Mol_ID> (822)
4076

>  <Formula> (822)
C25H23N8NaO7S2

>  <MolWeight> (822)
634.61929

>  <Cat> (822)
S5353

>  <Name> (822)
Cefpiramide sodium

>  <CAS> (822)
74849-93-7 

$$$$

csChFnd80/07312111292D

 57 60  0  0  0  0  0  0  0  0999 V2000
    8.8819   13.1669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4957   12.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1311   11.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (823)
4086

>  <Formula> (823)
C35H49N11O9S2

>  <MolWeight> (823)
831.96186

>  <Cat> (823)
P1011

>  <Name> (823)
Eptifibatide Acetate

>  <Form> (823)
Acetate

>  <CAS> (823)
148031-34-9

$$$$

csChFnd80/07312111292D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.6845    1.6176    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (824)
4184

>  <Formula> (824)
C4H11Cl2N2O2P

>  <MolWeight> (824)
221.022101

>  <Cat> (824)
S5840

>  <Name> (824)
Palifosfamide

>  <Synonyms> (824)
ZIO-201, Isophosphamide mustard

>  <Target> (824)
DNA alkylator

>  <Form> (824)
Free Base

>  <CAS> (824)
31645-39-3

>  <URL> (824)
http://www.selleckchem.com/products/palifosfamide.html

$$$$

csChFnd80/07312111292D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (825)
4196

>  <Formula> (825)
C13H13N3O4

>  <MolWeight> (825)
275.26002

>  <Cat> (825)
S5863

>  <Name> (825)
Metronidazole Benzoate

>  <Synonyms> (825)
Benzoyl metronidazole

>  <Target> (825)
Anti-infection

>  <Form> (825)
Benzoate

>  <CAS> (825)
13182-89-3

>  <URL> (825)
http://www.selleckchem.com/products/metronidazole-benzoate.html

$$$$

csChFnd80/07312111292D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (826)
4202

>  <Formula> (826)
C24H32O4

>  <MolWeight> (826)
384.50848

>  <Cat> (826)
S5872

>  <Name> (826)
17-Beta-Estradiol-3,17-Dipropionate

>  <Form> (826)
Free Base

>  <CAS> (826)
113-38-2

$$$$

csChFnd80/07312111292D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (827)
4233

>  <Formula> (827)
C13H15N3O2S

>  <MolWeight> (827)
277.3421

>  <Cat> (827)
S5933

>  <Name> (827)
K 858

>  <Synonyms> (827)
N/A

>  <Target> (827)
Kinesin

>  <Form> (827)
Free Base

>  <CAS> (827)
72926-24-0

>  <URL> (827)
http://www.selleckchem.com/products/k858.html

$$$$
S9015 Homoharringtonine.cdx
csChFnd80/07312111292D

 40 44  0  0  0  0  0  0  0  0999 V2000
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   12.1445    2.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 40  1  0  0  0  0
M  END
>  <Mol_ID> (828)
4280

>  <Formula> (828)
C29H39NO9

>  <MolWeight> (828)
545.62126

>  <Cat> (828)
S9015

>  <Name> (828)
Homoharringtonine

>  <CAS> (828)
26833-87-4

$$$$
S9063 Harringtonine.cdx
csChFnd80/07312111292D

 39 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (829)
4307

>  <Formula> (829)
C28H37NO9

>  <MolWeight> (829)
531.59468

>  <Cat> (829)
S9063

>  <Name> (829)
Harringtonine

>  <Form> (829)
free base

>  <CAS> (829)
26833-85-2

$$$$
S9110 Morin.cdx
csChFnd80/07312111292D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (830)
4350

>  <Formula> (830)
C15H10O7

>  <MolWeight> (830)
302.2357

>  <Cat> (830)
S9110

>  <Name> (830)
Morin

>  <Form> (830)
free base

>  <CAS> (830)
480-16-0

$$$$
S9132 Harpagide.cdx
csChFnd80/07312111292D

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$$$$
S9249 Securinine.cdx
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217.2637

>  <Cat> (832)
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>  <Name> (832)
Securinine

>  <Form> (832)
free base

>  <CAS> (832)
5610-40-2

$$$$
S9265 7-Epitaxol.cdx
csChFnd80/07312111292D

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>  <Mol_ID> (833)
4467

>  <Formula> (833)
C47H51NO14

>  <MolWeight> (833)
853.90614

>  <Cat> (833)
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>  <Name> (833)
7-Epitaxol

>  <CAS> (833)
105454-04-4

$$$$
S9321 Topotecan.cdx
csChFnd80/07312111292D

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$$$$
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csChFnd80/07312111292D

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 21 23  1  1  0  0  0
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M  END
>  <Mol_ID> (835)
4516

>  <Formula> (835)
C20H26N2O2

>  <MolWeight> (835)
326.43264

>  <Cat> (835)
S5371

>  <Name> (835)
Ajmaline

>  <Target> (835)
"Potassium Channel
Sodium Channel"

>  <Form> (835)
free base

>  <CAS> (835)
898839

>  <URL> (835)
http://selleckchem.com/products/.html

$$$$
S5278 Tedizolid.cdx
csChFnd80/07312111292D

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    0.0000    0.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6660    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0660    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5203    2.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6530    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  5  8  1  0  0  0  0
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 13  8  2  0  0  0  0
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  9  8  1  0  0  0  0
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 22 26  1  0  0  0  0
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M  END
>  <Mol_ID> (836)
4528

>  <Formula> (836)
C17H15FN6O3

>  <MolWeight> (836)
370.3378032

>  <Cat> (836)
S5278

>  <Name> (836)
Tedizolid

>  <Target> (836)
Bacterial

>  <CAS> (836)
856866-72-3

>  <URL> (836)
http://selleckchem.com/products/.html

$$$$
S5564 Xylazine.cdx
csChFnd80/07312111292D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
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  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (837)
4534

>  <Formula> (837)
C12H16N2S

>  <MolWeight> (837)
220.33384

>  <Cat> (837)
S5564

>  <Name> (837)
Xylazine

>  <Target> (837)
Adrenergic Receptor

>  <Form> (837)
free base

>  <CAS> (837)
7361-61-7

>  <URL> (837)
http://selleckchem.com/products/.html

$$$$
S5627 Amsacrine hydrochloride.cdx
csChFnd80/07312111292D

 29 31  0  0  0  0  0  0  0  0999 V2000
    8.4807    7.0099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    6.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4318    6.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (838)
4537

>  <Formula> (838)
C21H20ClN3O3S

>  <MolWeight> (838)
429.9198

>  <Cat> (838)
S5627

>  <Name> (838)
Amsacrine hydrochloride

>  <Target> (838)
Others

>  <Form> (838)
free base

>  <CAS> (838)
54301-15-4

>  <URL> (838)
http://selleckchem.com/products/.html

$$$$
S5392 Mepivacaine.cdx
csChFnd80/07312111292D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (839)
4543

>  <Formula> (839)
C15H22N2O

>  <MolWeight> (839)
246.34798

>  <Cat> (839)
S5392

>  <Name> (839)
Mepivacaine

>  <Target> (839)
Sodium Channel

>  <Form> (839)
free base

>  <CAS> (839)
96-88-8 

>  <URL> (839)
http://selleckchem.com/products/.html

$$$$
S5491 Lomefloxacin.cdx
csChFnd80/07312111292D

 25 27  0  0  0  0  0  0  0  0999 V2000
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 11 16  1  0  0  0  0
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 15 18  1  0  0  0  0
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 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (840)
4544

>  <Formula> (840)
C17H19F2N3O3

>  <MolWeight> (840)
351.3478664

>  <Cat> (840)
S5491

>  <Name> (840)
Lomefloxacin

>  <Target> (840)
Bacterial

>  <Form> (840)
free base

>  <CAS> (840)
98079-51-7

>  <URL> (840)
http://selleckchem.com/products/.html

$$$$
S5507 Trimebutine maleate.cdx
csChFnd80/07312111292D

 36 36  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3995    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7995    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7995    7.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6620    4.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6533    2.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8788    4.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8613    2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868    4.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8875    6.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0781    2.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8526    0.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
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 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
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 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 22  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  2  0  0  0  0
M  END
>  <Mol_ID> (841)
4546

>  <Formula> (841)
C26H33NO9

>  <MolWeight> (841)
503.54152

>  <Cat> (841)
S5507

>  <Name> (841)
Trimebutine maleate

>  <Target> (841)
Lamin A Splicing

>  <CAS> (841)
34140-59-5

>  <URL> (841)
http://selleckchem.com/products/.html

$$$$
S5287 Tiletamine Hydrochloride.cdx
csChFnd80/07312111292D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6556    3.1333    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3022    2.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    3.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537    1.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9608    4.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173    1.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    3.6617    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    3.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352    5.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353    5.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126    1.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    1.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185    6.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <Mol_ID> (842)
4554

>  <Formula> (842)
C12H18ClNOS

>  <MolWeight> (842)
259.79542

>  <Cat> (842)
S5287

>  <Name> (842)
Tiletamine Hydrochloride

>  <Target> (842)
ER-alpha

>  <CAS> (842)
14176-50-2

>  <URL> (842)
http://selleckchem.com/products/.html

$$$$
S4997 4-Butylresorcinol.cdx
csChFnd80/07312111292D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6356    2.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    2.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    2.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    2.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    4.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352    0.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743    2.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    2.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    2.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (843)
4565

>  <Formula> (843)
C10H14O2

>  <MolWeight> (843)
166.21696

>  <Cat> (843)
S4997

>  <Name> (843)
4-Butylresorcinol

>  <Target> (843)
Tyrosinase

>  <CAS> (843)
18979-61-8

>  <URL> (843)
http://selleckchem.com/products/.html

$$$$
S5416 Metyrapone.cdx
csChFnd80/07312111292D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.7468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468    0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    0.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8468    0.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468    4.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (844)
4566

>  <Formula> (844)
C14H14N2O

>  <MolWeight> (844)
226.27376

>  <Cat> (844)
S5416

>  <Name> (844)
Metyrapone

>  <Target> (844)
"Cytochrome P450
Autophagy"

>  <Form> (844)
free base

>  <CAS> (844)
54-36-4

>  <URL> (844)
http://selleckchem.com/products/.html

$$$$
S5387 D-Tagatose.cdx
csChFnd80/07312111292D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (845)
4572

>  <Formula> (845)
C6H12O6

>  <MolWeight> (845)
180.15588

>  <Cat> (845)
S5387

>  <Name> (845)
D-Tagatose

>  <Target> (845)
Others

>  <Form> (845)
free base

>  <CAS> (845)
87-81-0 

>  <URL> (845)
http://selleckchem.com/products/.html

$$$$
S5606 Sulfamide.cdx
csChFnd80/07312111292D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
M  END
>  <Mol_ID> (846)
4579

>  <Formula> (846)
H4N2O2S

>  <MolWeight> (846)
96.10896

>  <Cat> (846)
S5606

>  <Name> (846)
Sulfamide

>  <Target> (846)
CA6

>  <Form> (846)
free base

>  <CAS> (846)
7803-58-9

>  <URL> (846)
http://selleckchem.com/products/.html

$$$$
S5609 Chicago Sky Blue 6B.cdx
csChFnd80/07312111292D

 64 65  0  0  0  0  0  0  0  0999 V2000
    5.0123    2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123    3.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123    2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123    1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123    4.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1123    3.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123    3.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123    1.2806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1123    1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123    4.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123    6.1303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8123    2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8123    4.9179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998    1.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1247    0.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123    0.0682    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9123    6.1303    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2123    2.4930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998    5.4303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (847)
4581

>  <Formula> (847)
C34H24N6Na4O16S4

>  <MolWeight> (847)
992.80404

>  <Cat> (847)
S5609

>  <Name> (847)
Chicago Sky Blue 6B

>  <Target> (847)
Others

>  <Form> (847)
free base

>  <CAS> (847)
259444

>  <URL> (847)
http://selleckchem.com/products/.html

$$$$
S5625 Ammonium lactate.cdx
csChFnd80/07312111292D

  7  5  0  0  0  0  0  0  0  0999 V2000
    5.0035    1.3188    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (848)
4618

>  <Formula> (848)
C3H9NO3

>  <MolWeight> (848)
107.10846

>  <Cat> (848)
S5625

>  <Name> (848)
Ammonium lactate

>  <Target> (848)
Nucleoprotein (Rift valley fever virus (STRA

>  <Form> (848)
free base

>  <CAS> (848)
515-98-0

>  <URL> (848)
http://selleckchem.com/products/.html

$$$$
S5662 Ranitidine.cdx
csChFnd80/07312111292D

 21 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (849)
4624

>  <Formula> (849)
C13H22N4O3S

>  <MolWeight> (849)
314.40378

>  <Cat> (849)
S5662

>  <Name> (849)
Ranitidine

>  <Target> (849)
Histamine Receptor

>  <Form> (849)
free base

>  <CAS> (849)
66357-35-5

>  <URL> (849)
http://selleckchem.com/products/.html

$$$$
S5241 Lapatinib ditosylate monohydrate.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (850)
4662

>  <Formula> (850)
C43H44ClFN4O11S3

>  <MolWeight> (850)
943.4760632

>  <Cat> (850)
S5241

>  <Name> (850)
Lapatinib ditosylate monohydrate

>  <Synonyms> (850)
Tykerb Ditosylate

>  <Target> (850)
Others

>  <Form> (850)
ditosylate monohydrate

>  <CAS> (850)
388082-78-8

>  <URL> (850)
http://selleckchem.com/products/.html

$$$$
S5254 Dasatinib hydrochloride.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (851)
4663

>  <Formula> (851)
C22H27Cl2N7O2S

>  <MolWeight> (851)
524.46648

>  <Cat> (851)
S5254

>  <Name> (851)
Dasatinib hydrochloride

>  <Synonyms> (851)
BMS 354825 hydrochloride

>  <Target> (851)
Abl/Src

>  <Form> (851)
hydrochloride 

>  <CAS> (851)
854001-07-3

>  <URL> (851)
http://selleckchem.com/products/.html

$$$$
S5709 Norgestrel.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (852)
4676

>  <Formula> (852)
C21H28O2

>  <MolWeight> (852)
312.44582

>  <Cat> (852)
S5709

>  <Name> (852)
Norgestrel

>  <Target> (852)
CDK

>  <Form> (852)
free base

>  <CAS> (852)
6533-00-2 

>  <URL> (852)
http://selleckchem.com/products/abemaciclib.html

$$$$
S5714 lurasidone.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (853)
4678

>  <Formula> (853)
C28H36N4O2S

>  <MolWeight> (853)
492.67604

>  <Cat> (853)
S5714

>  <Name> (853)
lurasidone

>  <Synonyms> (853)
SM-13496

>  <Target> (853)
Dopamine Receptor,5-HT Receptor

>  <Form> (853)
free base

>  <CAS> (853)
367514-87-2

>  <URL> (853)
http://selleckchem.com/products/lurasidone.html

$$$$
S5716 Abemaciclib.cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (854)
4679

>  <Formula> (854)
C27H32F2N8

>  <MolWeight> (854)
506.5933864

>  <Cat> (854)
S5716

>  <Name> (854)
Abemaciclib

>  <Synonyms> (854)
LY2835219

>  <Target> (854)
CDK

>  <Form> (854)
free base

>  <CAS> (854)
1231929-97-7 

>  <URL> (854)
http://selleckchem.com/products/abemaciclib.html

$$$$
Verinurad (RDEA3170).cdx
csChFnd80/07312111292D

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M  END
>  <Mol_ID> (855)
4681

>  <Formula> (855)
C20H16N2O2S

>  <MolWeight> (855)
348.41824

>  <Cat> (855)
S8736

>  <Name> (855)
Verinurad (RDEA3170)

>  <Synonyms> (855)
N/A

>  <Target> (855)
Others

>  <Form> (855)
free base

>  <CAS> (855)
1352792-74-5

>  <URL> (855)
http://selleckchem.com/products/verinurad-rdea3170.html

$$$$

csChFnd80/07312111292D

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M  END
>  <Mol_ID> (856)
4702

>  <Formula> (856)
C15H24ClNO3

>  <MolWeight> (856)
301.80896

>  <Cat> (856)
S4344

>  <Name> (856)
Oxprenolol HCl

>  <Synonyms> (856)
N/A

>  <Target> (856)
Others

>  <Form> (856)
hydrochloride

>  <CAS> (856)
6452-73-9

>  <URL> (856)
http://www.selleckchem.com/products/oxprenolol-hcl.html

$$$$

csChFnd80/07312111292D

118127  0  0  0  0  0  0  0  0999 V2000
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111112  2  0  0  0  0
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M  END
>  <Mol_ID> (857)
4703

>  <Formula> (857)
C72H85N19O18S5

>  <MolWeight> (857)
1664.8868

>  <Cat> (857)
S4354

>  <Name> (857)
Thiostrepton

>  <Synonyms> (857)
Alaninamide, Bryamycin, Thiactin

>  <Target> (857)
Others

>  <Form> (857)
Free Base

>  <CAS> (857)
1393-48-2

>  <URL> (857)
http://www.selleckchem.com/products/thiostrepton.html

$$$$

csChFnd80/07312111292D

 32 34  0  0  0  0  0  0  0  0999 V2000
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 17 12  1  0  0  0  0
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M  END
>  <Mol_ID> (858)
4705

>  <Formula> (858)
C24H26N2O6

>  <MolWeight> (858)
438.47304

>  <Cat> (858)
S4367

>  <Name> (858)
Suxibuzone

>  <Synonyms> (858)
N/A

>  <Target> (858)
Others

>  <Form> (858)
Free Base

>  <CAS> (858)
27470-51-5

>  <URL> (858)
http://www.selleckchem.com/products/suxibuzone.html

$$$$

csChFnd80/07312111292D

 31 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 10 31  1  6  0  0  0
M  END
>  <Mol_ID> (859)
4707

>  <Formula> (859)
C23H34O5

>  <MolWeight> (859)
390.51306

>  <Cat> (859)
S4396

>  <Name> (859)
Digoxigenin

>  <Synonyms> (859)
Lanadigigenin

>  <Target> (859)
Others

>  <Form> (859)
Free Base

>  <CAS> (859)
1672-46-4

>  <URL> (859)
http://www.selleckchem.com/products/digoxigenin.html

$$$$

csChFnd80/07312111292D

 18 19  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (860)
4709

>  <Formula> (860)
C14H20N2O2

>  <MolWeight> (860)
248.3208

>  <Cat> (860)
S4406

>  <Name> (860)
Pindolol

>  <Synonyms> (860)
N/A

>  <Target> (860)
Others

>  <Form> (860)
Free Base

>  <CAS> (860)
13523-86-9

>  <URL> (860)
http://www.selleckchem.com/products/pindolol.html

$$$$

csChFnd80/07312111292D

 42 44  0  0  0  0  0  0  0  0999 V2000
    2.2264    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4388    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8637    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3062    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    9.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2886    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9259    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8637    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3465    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589    9.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9800    5.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    5.9375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    7.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7800    5.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  9  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 30 36  1  0  0  0  0
 11 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (861)
4722

>  <Formula> (861)
C29H37N7O5S

>  <MolWeight> (861)
595.71298

>  <Cat> (861)
S5078

>  <Name> (861)
Osimertinib mesylate

>  <Synonyms> (861)
AZD9291 mesylate

>  <Target> (861)
EGFR

>  <Form> (861)
mesylate

>  <CAS> (861)
1421373-66-1

>  <URL> (861)
http://www.selleckchem.com/products/osimertinib-mesylate.html

$$$$

csChFnd80/07312111292D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0619    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2744    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4868    2.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  6  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <Mol_ID> (862)
4724

>  <Formula> (862)
C14H14O3

>  <MolWeight> (862)
230.25916

>  <Cat> (862)
S5177

>  <Name> (862)
Naproxen

>  <Synonyms> (862)
N/A

>  <Target> (862)
COX

>  <Form> (862)
Free Base

>  <CAS> (862)
22204-53-1

>  <URL> (862)
http://www.selleckchem.com/products/naproxen.html

$$$$

csChFnd80/07312111292D

 23 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.7586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
  1  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 20 21  2  0  0  0  0
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 17 22  2  0  0  0  0
 16 17  1  0  0  0  0
 15 16  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (863)
4742

>  <Formula> (863)
C18H24ClNO3

>  <MolWeight> (863)
337.84106

>  <Cat> (863)
S5669

>  <Name> (863)
Isoxsuprine hydrochloride

>  <Synonyms> (863)
N/A

>  <Target> (863)
Adrenergic Receptor

>  <Form> (863)
hydrochloride

>  <CAS> (863)
579-56-6

>  <URL> (863)
http://www.selleckchem.com/products/isoxsuprine-hydrochloride.html

$$$$

csChFnd80/07312111292D

 21 21  0  0  0  0  0  0  0  0999 V2000
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    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (864)
4743

>  <Formula> (864)
C16H21Cl2N3

>  <MolWeight> (864)
326.26404

>  <Cat> (864)
S5670

>  <Name> (864)
Chloropyramine hydrochloride

>  <Synonyms> (864)
Halopyramine hydrochloride

>  <Target> (864)
Histamine Receptor

>  <Form> (864)
hydrochloride

>  <CAS> (864)
6170-42-9

>  <URL> (864)
http://www.selleckchem.com/products/chloropyramine-hydrochloride.html

$$$$

csChFnd80/07312111292D

 19 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6138    5.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 12  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (865)
4752

>  <Formula> (865)
C15H8N2O2

>  <MolWeight> (865)
248.23622

>  <Cat> (865)
S5686

>  <Name> (865)
Tryptanthrin

>  <Synonyms> (865)
N/A

>  <Target> (865)
Immunology & Inflamm

>  <Form> (865)
Free Base

>  <CAS> (865)
13220-57-0

>  <URL> (865)
http://www.selleckchem.com/products/tryptanthrin.html

$$$$

csChFnd80/07312111292D

 41 44  0  0  0  0  0  0  0  0999 V2000
    5.9799    4.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3816    4.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702    5.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415    3.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8405    5.8870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910    3.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160    6.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458    6.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6001    2.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1565    5.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5130    5.6439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8023    1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8914    6.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0572   10.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    7.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8476    4.9884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    9.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8257    3.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2260    6.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1822    4.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1603    3.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5606    5.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 17 25  2  0  0  0  0
 18 25  1  0  0  0  0
 26 19  1  0  0  0  0
 20 27  1  0  0  0  0
 21 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  1  0  0  0
 27 32  1  0  0  0  0
 28 33  2  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END
>  <Mol_ID> (866)
4764

>  <Formula> (866)
C33H35FN2O5

>  <MolWeight> (866)
558.6398032

>  <Cat> (866)
S5715

>  <Name> (866)
atorvastatin

>  <Synonyms> (866)
N/A

>  <Target> (866)
HMG-CoA Reductase

>  <Form> (866)
Free Base

>  <CAS> (866)
110862-48-1

>  <URL> (866)
http://www.selleckchem.com/products/atorvastatin.html

$$$$

csChFnd80/07312111292D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2804    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    4.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    2.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8556    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6386    6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    4.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    4.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    0.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2138    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7053    4.2198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  1  0  0  0  0
  6  8  1  0  0  0  0
  4  5  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (867)
4773

>  <Formula> (867)
C12H18N2O4

>  <MolWeight> (867)
254.28232

>  <Cat> (867)
S5735

>  <Name> (867)
Midodrine

>  <Synonyms> (867)
N/A

>  <Target> (867)
Adrenergic Receptor

>  <Form> (867)
Free Base

>  <CAS> (867)
42794-76-3

>  <URL> (867)
http://www.selleckchem.com/products/midodrine.html

$$$$

csChFnd80/07312111292D

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.2817    7.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652    8.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    7.7618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166    8.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    7.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0035    5.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1285    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722    5.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0939    3.4287    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 20 21  2  0  0  0  0
 19 21  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 11 17  1  0  0  0  0
  6  8  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
  4 22  1  0  0  0  0
  2  6  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (868)
4790

>  <Formula> (868)
C16H20N7O6PS

>  <MolWeight> (868)
469.412061

>  <Cat> (868)
S5754

>  <Name> (868)
Baricitinib phosphate

>  <Synonyms> (868)
INCB-028050 phosphate, LY-3009104 phosphate 

>  <Target> (868)
JAK

>  <Form> (868)
phosphate

>  <CAS> (868)
1187595-84-1

>  <URL> (868)
http://www.selleckchem.com/products/baricitinib-phosphate.html

$$$$

csChFnd80/07312111292D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6158    6.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8525    3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    5.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
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 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (869)
4813

>  <Formula> (869)
C19H21N5O4

>  <MolWeight> (869)
383.40114

>  <Cat> (869)
S5780

>  <Name> (869)
Prazosin

>  <Synonyms> (869)
N/A

>  <Target> (869)
Adrenergic Receptor

>  <Form> (869)
Free Base

>  <CAS> (869)
19216-56-9

>  <URL> (869)
http://www.selleckchem.com/products/prazosin.html

$$$$

csChFnd80/07312111292D

 34 38  0  0  0  0  0  0  0  0999 V2000
    9.9006    6.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7089    7.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5501    6.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3296    5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1079    7.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9125    8.7592    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5463    8.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3396    4.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6819    4.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7809    6.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8512    8.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1097    6.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7005    2.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9964    4.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1917    6.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2690    8.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1274    8.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7310    1.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076    3.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9266    7.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9150    9.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3775    2.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3253    7.3727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3876    1.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0357    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6935    0.9700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3167    2.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9745    2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (870)
4814

>  <Formula> (870)
C28H27NO4S

>  <MolWeight> (870)
473.58328

>  <Cat> (870)
S5781

>  <Name> (870)
Raloxifene

>  <Synonyms> (870)
Keoxifene, Pharoxifene, LY-139481, LY-156758, CCRIS-7129 

>  <Target> (870)
Estrogen/progestogen

>  <Form> (870)
Free Base

>  <CAS> (870)
84449-90-1

>  <URL> (870)
http://www.selleckchem.com/products/raloxifene.html

$$$$

csChFnd80/07312111292D

 39 41  0  0  0  0  0  0  0  0999 V2000
    7.4118    4.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0822    4.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164    5.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    2.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417    5.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    3.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3748    6.3482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6163    5.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2319    2.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.7065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8162    6.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3188    6.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1571    3.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3497    1.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2748    2.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6474    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2126    0.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5404    4.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5851    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  2  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Mol_ID> (871)
4818

>  <Formula> (871)
C31H44N2O5S

>  <MolWeight> (871)
556.75646

>  <Cat> (871)
S5787

>  <Name> (871)
Dronedarone

>  <Synonyms> (871)
SR33589

>  <Target> (871)
Others

>  <Form> (871)
Free Base

>  <CAS> (871)
141626-36-0

>  <URL> (871)
http://www.selleckchem.com/products/dronedarone.html

$$$$

csChFnd80/07312111292D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    6.5674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    8.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  1  1  0  0  0  0
 15  1  2  0  0  0  0
  5  2  2  0  0  0  0
 19  2  1  0  0  0  0
  3  9  2  0  0  0  0
  4  3  1  0  0  0  0
  6  3  1  0  0  0  0
 14  4  1  0  0  0  0
 10  5  1  0  0  0  0
 13  5  1  0  0  0  0
  6 11  2  0  0  0  0
  8  6  1  0  0  0  0
 12  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22  8  1  0  0  0  0
 14  8  1  0  0  0  0
  9 12  1  0  0  0  0
 18 10  1  0  0  0  0
 11 17  1  0  0  0  0
 17 12  2  0  0  0  0
 13 23  2  0  0  0  0
 16 25  2  0  0  0  0
 24 16  1  0  0  0  0
 20 18  1  0  0  0  0
 28 19  2  0  0  0  0
 26 20  1  0  0  0  0
 27 20  2  0  0  0  0
 23 28  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (872)
4821

>  <Formula> (872)
C22H23N5O

>  <MolWeight> (872)
373.45092

>  <Cat> (872)
S5793

>  <Name> (872)
Motesanib (AMG-706)

>  <Synonyms> (872)
N/A

>  <Target> (872)
VEGFR

>  <Form> (872)
Free Base

>  <CAS> (872)
453562-69-1

>  <URL> (872)
http://www.selleckchem.com/products/motesanib-amg-706.html

$$$$

csChFnd80/07312111292D

 25 27  0  0  0  0  0  0  0  0999 V2000
   13.3472    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3472    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1113    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5626    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1113    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5626    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7912    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0036    0.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2155    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (873)
4830

>  <Formula> (873)
C20H26N2O3

>  <MolWeight> (873)
342.43204

>  <Cat> (873)
S5806

>  <Name> (873)
Cilostamide

>  <Synonyms> (873)
OPC 3689

>  <Target> (873)
PDE

>  <Form> (873)
Free Base

>  <CAS> (873)
68550-75-4

>  <URL> (873)
http://www.selleckchem.com/products/cilostamide.html

$$$$

csChFnd80/07312111292D

 29 29  0  0  0  0  0  0  0  0999 V2000
   19.8011    2.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5887    3.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    2.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1638    3.4350    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.9514    4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8638    4.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4638    2.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8117    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0119    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1242    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  2  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (874)
4835

>  <Formula> (874)
C22H28ClNO5

>  <MolWeight> (874)
421.91442

>  <Cat> (874)
S5812

>  <Name> (874)
Choline Fenofibrate

>  <Synonyms> (874)
N/A

>  <Target> (874)
PPAR

>  <Form> (874)
Free Base

>  <CAS> (874)
856676-23-8

>  <URL> (874)
http://www.selleckchem.com/products/choline-fenofibrate.html

$$$$

csChFnd80/07312111292D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.7986    3.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    2.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992    3.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986    4.8489    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014    1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    2.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    6.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856    4.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105    5.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014    1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    3.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0006    1.2140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3992    1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1001    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0983    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (875)
4836

>  <Formula> (875)
C12H17N3O3S

>  <MolWeight> (875)
283.34668

>  <Cat> (875)
S5814

>  <Name> (875)
cariporide

>  <Synonyms> (875)
N/A

>  <Target> (875)
Sodium Channel

>  <Form> (875)
Free Base

>  <CAS> (875)
159138-80-4

>  <URL> (875)
http://www.selleckchem.com/products/cariporide.html

$$$$

csChFnd80/07312111292D

 42 41  0  0  0  0  0  0  0  0999 V2000
    9.6973   13.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973   15.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098   13.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849   13.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849   16.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098   11.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725   13.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725   15.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849   17.4846    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1238   11.1874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6990   11.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8849   17.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0849   17.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849   18.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1238    9.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    9.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    9.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    5.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0650    4.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.2436    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7963   17.3361    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    8.2110    1.3848    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 36  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Mol_ID> (876)
4883

>  <Formula> (876)
C32H52Br2N4O4

>  <MolWeight> (876)
716.58768

>  <Cat> (876)
S9463

>  <Name> (876)
Demecarium Bromide

>  <Synonyms> (876)
N/A

>  <Target> (876)
N/A

>  <Form> (876)
Bromide

>  <CAS> (876)
56-94-0

>  <URL> (876)
N/A

$$$$

csChFnd80/07312111292D

 28 32  0  0  0  0  0  0  0  0999 V2000
    5.7911    2.8021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9999    2.1039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5822    2.1039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7911    4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2134    2.8021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9999    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822    3.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2134    4.1983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5489    2.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552    2.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489    4.6339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9979    5.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3735    3.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5890    5.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6291    6.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7911    1.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    3.4954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3634    1.4104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 26  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 27  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 28  1  6  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  1  0  0  0
 16 18  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  3  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (877)
4907

>  <Formula> (877)
C22H27NO2

>  <MolWeight> (877)
337.45528

>  <Cat> (877)
S9506

>  <Name> (877)
Danazol

>  <Synonyms> (877)
WIN-17757; 2,3-Isoxazolethisterone

>  <Target> (877)
Estrogen/progestogen

>  <Form> (877)
Free Base

>  <CAS> (877)
17230-88-5

>  <URL> (877)
http://www.selleckchem.com/products/danazol.html

$$$$

csChFnd80/07312111292D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0044    2.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    2.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    2.7963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8501    4.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2512    2.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (878)
4908

>  <Formula> (878)
C8H11NO3

>  <MolWeight> (878)
169.17784

>  <Cat> (878)
S9507

>  <Name> (878)
(?)-Norepinephrine

>  <Synonyms> (878)
Arterenol, Levarterenol

>  <Target> (878)
Adrenergic Receptor

>  <Form> (878)
Free Base

>  <CAS> (878)
51-41-2

>  <URL> (878)
http://www.selleckchem.com/products/norepinephrine.html

$$$$

csChFnd80/07312111292D

 35 37  0  0  0  0  0  0  0  0999 V2000
    7.2678    2.7959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2678    4.2104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4892    2.1008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0501    2.1008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0501    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678    5.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4892    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9051    2.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.1008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6361    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9057    4.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6361    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1188    4.2092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9057    6.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678    1.3959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    1.3959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7085    2.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 14  2  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  1  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 22 24  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (879)
5031

>  <Formula> (879)
C22H26N2O9

>  <MolWeight> (879)
462.44984

>  <Cat> (879)
S6068

>  <Name> (879)
Doxycycline monohydrate

>  <Synonyms> (879)
N/A

>  <Target> (879)
Anti-infection

>  <Form> (879)
monohydrate

>  <CAS> (879)
17086-28-1

>  <URL> (879)
http://www.selleck.cn/products/doxycycline-monohydrate.html

$$$$

csChFnd80/07312111292D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    1.4004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (880)
5104

>  <Formula> (880)
C6H5NO2

>  <MolWeight> (880)
123.1094

>  <Cat> (880)
S6249

>  <Name> (880)
Picolinic acid (PCL 016)

>  <Synonyms> (880)
N/A

>  <Target> (880)
Immunology & Inflamm

>  <Form> (880)
free base

>  <CAS> (880)
98-98-6

>  <URL> (880)
http://www.selleck.cn/products/picolinic-acid-pcl-016.html

$$$$

csChFnd80/07312111292D

 42 41  0  0  0  0  0  0  0  0999 V2000
   16.9741    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    6.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    4.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    6.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    7.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    6.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.6807    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   11.1165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3247    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4978    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7102    0.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 13 14  1  0  0  0  0
  1  7  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 31 34  1  0  0  0  0
 27 28  1  0  0  0  0
  6 21  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
M  END
>  <Mol_ID> (881)
5140

>  <Formula> (881)
C26H38Cl2N10O4

>  <MolWeight> (881)
625.55052

>  <Cat> (881)
S6288

>  <Name> (881)
Chlorhexidine diacetate

>  <Synonyms> (881)
Hibitane diacetate

>  <Target> (881)
Anti-infection

>  <Form> (881)
diacetate

>  <CAS> (881)
56-95-1

>  <URL> (881)
http://www.selleck.cn/products/chlorhexidine-diacetate.html

$$$$

csChFnd80/07312111292D

 10  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (882)
5201

>  <Formula> (882)
C4H11N3O3

>  <MolWeight> (882)
149.14844

>  <Cat> (882)
S6023

>  <Name> (882)
Creatine monohydrate

>  <Synonyms> (882)
Methylguanidoacetic acid monohydrate

>  <Target> (882)
Others

>  <Form> (882)
monohydrate

>  <CAS> (882)
6020-87-7

>  <URL> (882)
http://www.selleck.cn/products/creatine-monohydrate.html

$$$$

csChFnd80/07312111292D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1328    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  1  0  0  0  0
  8 18  1  6  0  0  0
  9 19  1  6  0  0  0
 12 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Mol_ID> (883)
5243

>  <Formula> (883)
C16H24N2O4

>  <MolWeight> (883)
308.37276

>  <Cat> (883)
S1591

>  <Name> (883)
Bestatin

>  <Synonyms> (883)
Ubenimex

>  <Target> (883)
Immunology & Inflamm

>  <Form> (883)
Free Base

>  <CAS> (883)
58970-76-6

>  <URL> (883)
http://www.selleck.cn/products/Ubenimex(Bestatin).html

$$$$

csChFnd80/07312111292D

 16 16  0  0  0  0  0  0  0  0999 V2000
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    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (884)
5246

>  <Formula> (884)
C12H15ClO3

>  <MolWeight> (884)
242.6987

>  <Cat> (884)
S1820

>  <Name> (884)
Clofibrate

>  <Synonyms> (884)
N/A

>  <Target> (884)
Others

>  <Form> (884)
Free Base

>  <CAS> (884)
637-07-0

>  <URL> (884)
http://www.selleck.cn/products/Clofibrate(Atromid-S).html

$$$$

csChFnd80/07312111292D

 32 36  0  0  0  0  0  0  0  0999 V2000
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    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 14 10  1  0  0  0  0
  2 15  1  1  0  0  0
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 16 17  1  0  0  0  0
 11 18  1  0  0  0  0
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 20 12  1  0  0  0  0
 20 21  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 16 27  2  0  0  0  0
  5 28  1  1  0  0  0
 11 29  1  6  0  0  0
 12 30  1  1  0  0  0
  9 31  1  1  0  0  0
 10 32  1  6  0  0  0
M  END
>  <Mol_ID> (885)
5260

>  <Formula> (885)
C26H33NO2

>  <MolWeight> (885)
391.54572

>  <Cat> (885)
S2246

>  <Name> (885)
Abiraterone Acetate

>  <Synonyms> (885)
CB7630

>  <Target> (885)
P450 (e.g. CYP17)

>  <Form> (885)
Acetate

>  <CAS> (885)
154229-18-2

>  <URL> (885)
http://www.selleck.cn/products/Abiraterone-Acetate-CB7630.html

$$$$

csChFnd80/07312111292D

 37 42  0  0  0  0  0  0  0  0999 V2000
    5.6055    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4552    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4552    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5339    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 10 18  2  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 30  1  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (886)
5265

>  <Formula> (886)
C27H27N7O2S

>  <MolWeight> (886)
513.61398

>  <Cat> (886)
S2684

>  <Name> (886)
CX-5461

>  <Synonyms> (886)
N/A

>  <Target> (886)
DNA/RNA Synthesis

>  <Form> (886)
Free Base

>  <CAS> (886)
1138549-36-6

>  <URL> (886)
http://www.selleck.cn/products/cx-5461.html

$$$$

csChFnd80/07312111292D

 31 35  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 10  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 25  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <Mol_ID> (887)
5266

>  <Formula> (887)
C23H21N5O3

>  <MolWeight> (887)
415.44454

>  <Cat> (887)
S2780

>  <Name> (887)
I-BET151 (GSK1210151A)

>  <Synonyms> (887)
N/A

>  <Target> (887)
Epigenetic Reader Do

>  <Form> (887)
Free Base

>  <CAS> (887)
1300031-49-5

>  <URL> (887)
http://www.selleck.cn/products/i-bet151-gsk1210151a.html

$$$$

csChFnd80/07312111292D

 29 31  0  0  0  0  0  0  0  0999 V2000
   15.4000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7002    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 21  1  0  0  0  0
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 29 24  1  0  0  0  0
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 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (888)
5267

>  <Formula> (888)
C24H29N3O2

>  <MolWeight> (888)
391.50596

>  <Cat> (888)
S2799

>  <Name> (888)
Daporinad (FK866, APO866)

>  <Synonyms> (888)
N/A

>  <Target> (888)
Transferase

>  <Form> (888)
Free Base

>  <CAS> (888)
658084-64-1

>  <URL> (888)
http://www.selleck.cn/products/apo866-fk866.html

$$$$

csChFnd80/07312111292D

 21 22  0  0  0  0  0  0  0  0999 V2000
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   12.1075    4.1976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
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  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (889)
5268

>  <Formula> (889)
C13H8Cl2N2O4

>  <MolWeight> (889)
327.11962

>  <Cat> (889)
S3030

>  <Name> (889)
Niclosamide

>  <Synonyms> (889)
Niclocide

>  <Target> (889)
STAT

>  <Form> (889)
Free Base

>  <CAS> (889)
50-65-7

>  <URL> (889)
http://www.selleck.cn/products/niclosamide-niclocide.html

$$$$

csChFnd80/07312111292D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
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 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  4 10  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  6  0  0  0
 15 21  1  6  0  0  0
  9 14  1  0  0  0  0
  5 22  1  0  0  0  0
M  END
>  <Mol_ID> (890)
5270

>  <Formula> (890)
C14H20ClN3O3S

>  <MolWeight> (890)
345.8449

>  <Cat> (890)
S4316

>  <Name> (890)
Clopamide

>  <Synonyms> (890)
N/A

>  <Target> (890)
Others

>  <Form> (890)
Free Base

>  <CAS> (890)
636-54-4

>  <URL> (890)
http://www.selleck.cn/products/clopamide.html

$$$$

csChFnd80/07312111292D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0497    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1928    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  7  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 16  1  0  0  0  0
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 23 32  1  6  0  0  0
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M  END
>  <Mol_ID> (891)
5271

>  <Formula> (891)
C20H18F2N3NaO5

>  <MolWeight> (891)
441.3605964

>  <Cat> (891)
S4642

>  <Name> (891)
Dolutegravir Sodium

>  <Synonyms> (891)
GSK-1349572A

>  <Target> (891)
Integrase

>  <Form> (891)
Sodium

>  <CAS> (891)
1051375-19-9

>  <URL> (891)
http://www.selleck.cn/products/dolutegravir-sodium.html

$$$$

csChFnd80/07312111292D

 35 36  0  0  0  0  0  0  0  0999 V2000
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  1  3  1  0  0  0  0
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 10 15  1  0  0  0  0
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 17 20  1  0  0  0  0
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 20 22  1  0  0  0  0
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 22 24  1  0  0  0  0
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 26 27  1  0  0  0  0
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 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (892)
5277

>  <Formula> (892)
C28H34Cl2F2N2O

>  <MolWeight> (892)
523.4851664

>  <Cat> (892)
S5796

>  <Name> (892)
Vanoxerine dihydrochloride

>  <Synonyms> (892)
GBR-12909

>  <Target> (892)
Dopamine Receptor

>  <Form> (892)
dihydrochloride

>  <CAS> (892)
67469-78-7

>  <URL> (892)
http://www.selleck.cn/products/vanoxerine-dihydrochloride.html

$$$$

csChFnd80/07312111292D

 24 26  0  0  0  0  0  0  0  0999 V2000
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   14.0532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2656    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    5.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    6.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4781    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
 18  4  1  0  0  0  0
  4  6  2  0  0  0  0
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 10  5  2  0  0  0  0
 16  5  1  0  0  0  0
 19  6  1  0  0  0  0
 11  7  1  0  0  0  0
  8 11  1  0  0  0  0
  9  8  2  0  0  0  0
 12  9  1  0  0  0  0
 14 10  1  0  0  0  0
 10 13  1  0  0  0  0
 13 12  2  0  0  0  0
 20 14  1  0  0  0  0
 15 20  1  0  0  0  0
 21 15  1  0  0  0  0
 17 21  1  0  0  0  0
 22 17  1  0  0  0  0
 24 18  2  0  0  0  0
 23 19  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (893)
5285

>  <Formula> (893)
C18H21N3O2S

>  <MolWeight> (893)
343.44324

>  <Cat> (893)
S5885

>  <Name> (893)
Rabeprazole Related Compound E

>  <Synonyms> (893)
Rabeprazole thioether

>  <Target> (893)
Others

>  <Form> (893)
Free Base

>  <CAS> (893)
117977-21-6

>  <URL> (893)
http://www.selleck.cn/products/rabeprazole-related-compound-e.html

$$$$

csChFnd80/07312111292D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
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M  END
>  <Mol_ID> (894)
5291

>  <Formula> (894)
C16H21Cl2N3O2

>  <MolWeight> (894)
358.26284

>  <Cat> (894)
S5939

>  <Name> (894)
Bendamustine

>  <Synonyms> (894)
SDX105

>  <Target> (894)
Others

>  <Form> (894)
Free Base

>  <CAS> (894)
16506-27-7

>  <URL> (894)
http://www.selleck.cn/products/bendamustine.html

$$$$

csChFnd80/07312111292D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.8774    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    3.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3072    3.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    4.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    1.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (895)
5306

>  <Formula> (895)
C18H27NO3

>  <MolWeight> (895)
305.41188

>  <Cat> (895)
S6409

>  <Name> (895)
Zucapsaicin

>  <Synonyms> (895)
N/A

>  <Target> (895)
TRPV

>  <Form> (895)
Free Base

>  <CAS> (895)
25775-90-0

>  <URL> (895)
http://www.selleck.cn/products/zucapsaicin.html

$$$$

csChFnd80/07312111292D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.1556    3.5315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234    2.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555    3.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253    4.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574    1.0413    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2539    2.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    4.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1270    0.7516    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6620    2.3219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682    3.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  6  9  2  0  0  0  0
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  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (896)
5308

>  <Formula> (896)
C9H14N4O3

>  <MolWeight> (896)
226.23246

>  <Cat> (896)
S6411

>  <Name> (896)
Nimorazole

>  <Synonyms> (896)
N/A

>  <Target> (896)
Anti-infection

>  <Form> (896)
Free Base

>  <CAS> (896)
6506-37-2

>  <URL> (896)
http://www.selleck.cn/products/nimorazole.html

$$$$

csChFnd80/07312111292D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.8361    6.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    6.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    8.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    6.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    8.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  4  1  0  0  0  0
  5  6  2  0  0  0  0
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 20  7  1  0  0  0  0
 21  7  1  0  0  0  0
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 13  8  2  0  0  0  0
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 23 10  2  0  0  0  0
 11 25  1  0  0  0  0
 11 24  1  0  0  0  0
 18 12  1  0  0  0  0
 16 13  1  0  0  0  0
 14 17  1  0  0  0  0
 28 14  2  0  0  0  0
 15 16  2  0  0  0  0
 19 15  1  0  0  0  0
 26 16  1  0  0  0  0
 17 18  1  0  0  0  0
 29 19  1  0  0  0  0
 19 27  2  0  0  0  0
 24 20  1  0  0  0  0
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 22 26  2  0  0  0  0
 27 22  1  0  0  0  0
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 31 28  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (897)
5310

>  <Formula> (897)
C23H26N6O2

>  <MolWeight> (897)
418.49154

>  <Cat> (897)
S6414

>  <Name> (897)
Apilimod

>  <Synonyms> (897)
STA-5326

>  <Target> (897)
PI3K

>  <Form> (897)
Free Base

>  <CAS> (897)
541550-19-0

>  <URL> (897)
http://www.selleck.cn/products/apilimod.html

$$$$

csChFnd80/07312111292D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.8413    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4860    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5836    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2836    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2811    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6787    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6763    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
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 17 20  1  0  0  0  0
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 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (898)
5330

>  <Formula> (898)
C17H19N3O2S

>  <MolWeight> (898)
329.41666

>  <Cat> (898)
S6438

>  <Name> (898)
Ufiprazole

>  <Synonyms> (898)
Omeprazole sulfide

>  <Target> (898)
Others

>  <Form> (898)
Free Base

>  <CAS> (898)
73590-85-9

>  <URL> (898)
http://www.selleck.cn/products/ufiprazole.html

$$$$

csChFnd80/07312111292D

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M  END
>  <Mol_ID> (899)
5333

>  <Formula> (899)
C33H44N4O10

>  <MolWeight> (899)
656.72326

>  <Cat> (899)
S6441

>  <Name> (899)
Riboflavin Tetrabutyrate

>  <Synonyms> (899)
N/A

>  <Target> (899)
Others

>  <Form> (899)
Tetrabutyrate

>  <CAS> (899)
752-56-7 

>  <URL> (899)
http://www.selleck.cn/products/riboflavin-tetrabutyrate.html

$$$$

csChFnd80/07312111292D

 35 36  0  0  0  0  0  0  0  0999 V2000
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 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
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 23 25  2  0  0  0  0
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  9 10  1  0  0  0  0
 18 19  1  0  0  0  0
 25 26  1  0  0  0  0
  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
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  5 10  2  0  0  0  0
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 10 14  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 32  2  0  0  0  0
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M  END
>  <Mol_ID> (900)
5346

>  <Formula> (900)
C24H30ClN3O7

>  <MolWeight> (900)
507.9639

>  <Cat> (900)
S6455

>  <Name> (900)
Clebopride (malate)

>  <Synonyms> (900)
N/A

>  <Target> (900)
Dopamine Receptor

>  <Form> (900)
malate

>  <CAS> (900)
57645-91-7

>  <URL> (900)
http://www.selleck.cn/products/clebopride.html

$$$$

csChFnd80/07312111292D

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 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (901)
5373

>  <Formula> (901)
C29H39ClN7O2P

>  <MolWeight> (901)
584.092421

>  <Cat> (901)
S8229

>  <Name> (901)
Brigatinib (AP26113)

>  <Synonyms> (901)
N/A

>  <Target> (901)
ALK

>  <Form> (901)
Free Base

>  <CAS> (901)
1197953-54-0

>  <URL> (901)
http://www.selleck.cn/products/brigatinib-ap26113.html

$$$$

csChFnd80/07312111292D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (902)
6638

>  <Formula> (902)
C14H14ClFN8

>  <MolWeight> (902)
348.7659632

>  <Cat> (902)
S2162

>  <Name> (902)
AZD1480

>  <Synonyms> (902)
N/A

>  <Target> (902)
JAK

>  <Form> (902)
free base

>  <CAS> (902)
935666-88-9

>  <URL> (902)
http://www.selleck.cn/products/AZD1480.html

$$$$

csChFnd80/07312111292D

 26 27  0  0  0  0  0  0  0  0999 V2000
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    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  1  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
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 24 25  1  0  0  0  0
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M  END
>  <Mol_ID> (903)
6645

>  <Formula> (903)
C15H18N2O9

>  <MolWeight> (903)
370.31142

>  <Cat> (903)
S6484

>  <Name> (903)
uridine triacetate

>  <Synonyms> (903)
vistonuridine, PN401

>  <Target> (903)
Others

>  <Form> (903)
triacetate

>  <CAS> (903)
4105-38-8

>  <URL> (903)
http://www.selleck.cn/products/uridine-triacetate.html

$$$$

csChFnd80/07312111292D

 21 22  0  0  0  0  0  0  0  0999 V2000
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  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
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 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
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M  END
>  <Mol_ID> (904)
6664

>  <Formula> (904)
C16H12N2O3

>  <MolWeight> (904)
280.27808

>  <Cat> (904)
S6509

>  <Name> (904)
AG 494

>  <Synonyms> (904)
N/A

>  <Target> (904)
EGFR

>  <Form> (904)
free base

>  <CAS> (904)
133550-35-3

>  <URL> (904)
http://www.selleck.cn/products/ag-494.html

$$$$

csChFnd80/07312111292D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (905)
6696

>  <Formula> (905)
C19H18N4OS

>  <MolWeight> (905)
350.43742

>  <Cat> (905)
S6565

>  <Name> (905)
JK184

>  <Synonyms> (905)
N/A

>  <Target> (905)
Hedgehog/Smoothened

>  <Form> (905)
free base

>  <CAS> (905)
315703-52-7

>  <URL> (905)
http://www.selleck.cn/products/jk184.html

$$$$

csChFnd80/07312111292D

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  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 32  1  6  0  0  0
  7 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 33  1  1  0  0  0
 14 20  1  1  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 34  1  6  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  1  0  0  0
 23 25  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (906)
6710

>  <Formula> (906)
C25H36O6

>  <MolWeight> (906)
432.54974

>  <Cat> (906)
S6590

>  <Name> (906)
Hydrocortisone butyrate

>  <Synonyms> (906)
N/A

>  <Target> (906)
Others

>  <Form> (906)
free base

>  <CAS> (906)
13609-67-1

>  <URL> (906)
http://www.selleck.cn/products/hydrocortisone-butyrate.html

$$$$

csChFnd80/07312111292D

 18 20  0  0  0  0  0  0  0  0999 V2000
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    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  8  1  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  2  0  0  0  0
 12  6  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 12  1  0  0  0  0
 14  9  2  0  0  0  0
 15 11  1  0  0  0  0
 16 10  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (907)
6712

>  <Formula> (907)
C15H14O3

>  <MolWeight> (907)
242.26986

>  <Cat> (907)
S6601

>  <Name> (907)
(¡À)-Equol

>  <Synonyms> (907)
N/A

>  <Target> (907)
Estrogen/progestogen

>  <Form> (907)
free base

>  <CAS> (907)
94105-90-5

>  <URL> (907)
http://www.selleck.cn/products/equol.html

$$$$

csChFnd80/07312111292D

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    4.2228    9.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1341    9.7818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4662    6.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323    8.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9532    6.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0822   12.6520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2922   10.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9934    2.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  6  0  0  0
 14 21  2  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  6  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  2  0  0  0  0
 18 27  1  0  0  0  0
 18 28  2  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  6  0  0  0
 22 31  1  0  0  0  0
 22 32  1  1  0  0  0
 24 33  1  1  0  0  0
 24 31  1  0  0  0  0
 25 34  1  0  0  0  0
 29 35  2  0  0  0  0
 31 36  1  6  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  6  0  0  0
 35 41  1  0  0  0  0
 42 36  1  1  0  0  0
 39 43  1  0  0  0  0
 41 43  2  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  1  0  0  0
 46 50  1  6  0  0  0
 47 51  1  6  0  0  0
 47 48  1  0  0  0  0
 48 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END
>  <Mol_ID> (908)
6740

>  <Formula> (908)
C42H69NO15

>  <MolWeight> (908)
827.99496

>  <Cat> (908)
S4421

>  <Name> (908)
Josamycin

>  <Synonyms> (908)
EN-141, Kitasamycin A3, Leucomycin A3, Turimycin A5

>  <Target> (908)
Anti-infection

>  <Form> (908)
Free Base

>  <CAS> (908)
16846-24-5

>  <URL> (908)
http://www.selleck.cn/products/josamycin.html

$$$$

csChFnd80/07312111292D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (909)
6752

>  <Formula> (909)
C16H14BrN3O2

>  <MolWeight> (909)
360.20526

>  <Cat> (909)
S6546

>  <Name> (909)
PD153035

>  <Synonyms> (909)
N/A

>  <Target> (909)
EGFR

>  <Form> (909)
Free Base

>  <CAS> (909)
153436-54-5

>  <URL> (909)
http://www.selleck.cn/products/pd153035.html

$$$$

csChFnd80/07312111292D

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    4.8373    1.4678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    3.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2455    5.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  3  0  0  0  0
  6 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  6  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
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 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  1  0  0  0
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 15 18  1  0  0  0  0
 15 32  1  6  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  1  0  0  0
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 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
  2 34  1  1  0  0  0
M  END
>  <Mol_ID> (910)
6765

>  <Formula> (910)
C27H38O3

>  <MolWeight> (910)
410.58882

>  <Cat> (910)
S6589

>  <Name> (910)
Norethisterone Enanthate

>  <Synonyms> (910)
norethindrone enanthate

>  <Target> (910)
Others

>  <Form> (910)
Free Base

>  <CAS> (910)
3836-23-5

>  <URL> (910)
http://www.selleck.cn/products/norethisterone-enanthate.html

$$$$

csChFnd80/07312111292D

 38 40  0  0  0  0  0  0  0  0999 V2000
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    7.2955    4.2431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8680    4.2166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0719    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8680    5.6464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9081    1.4167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.4303    4.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0883    8.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0624    4.9598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6604    9.8323    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 36  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 35  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 34  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 37  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  1  0  0  0
  8 16  1  1  0  0  0
  8 11  1  0  0  0  0
  9 17  1  6  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  6  0  0  0
 10 12  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (911)
6766

>  <Formula> (911)
C26H33NaO8

>  <MolWeight> (911)
496.52519

>  <Cat> (911)
S6593

>  <Name> (911)
Methylprednisolone sodium succinate

>  <Synonyms> (911)
U-9088, 6¦Á-Methylprednisolone 21-hemisuccinate Sodium

>  <Target> (911)
Immunology & Inflamm

>  <Form> (911)
Sodium succinate

>  <CAS> (911)
2375/3/3

>  <URL> (911)
http://www.selleck.cn/products/methylprednisolone-sodium-succinate.html

$$$$

csChFnd80/07312111292D

 32 34  0  0  0  0  0  0  0  0999 V2000
   12.1245    0.6974    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3051   10.1698    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9051   10.1698    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    2.0996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.0992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    6.2986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4666    8.4565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9867    8.4654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1783    6.2916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3376    4.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 29  1  0  0  0  0
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  7 18  2  0  0  0  0
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  8 25  2  0  0  0  0
  8 31  1  0  0  0  0
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 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
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 24 27  2  0  0  0  0
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 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 32  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (912)
6775

>  <Formula> (912)
C22H21BrCl2N6O

>  <MolWeight> (912)
536.25174

>  <Cat> (912)
S6619

>  <Name> (912)
ABT 702 dihydrochloride

>  <Synonyms> (912)
N/A

>  <Target> (912)
Adenosine Receptor

>  <Form> (912)
Dihydrochloride

>  <CAS> (912)
1188890-28-9

>  <URL> (912)
http://www.selleck.cn/products/abt-702-dihydrochloride.html

$$$$

csChFnd80/07312111292D

 35 39  0  0  0  0  0  0  0  0999 V2000
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   11.2345    5.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5968    6.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5198    3.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
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 22 25  1  0  0  0  0
 11 20  1  0  0  0  0
 26 27  1  0  0  0  0
 14 26  1  0  0  0  0
  9 18  1  0  0  0  0
  4  7  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 29 34  2  0  0  0  0
 28 35  2  0  0  0  0
  1 28  1  0  0  0  0
M  END
>  <Mol_ID> (913)
6780

>  <Formula> (913)
C24H23N7O4

>  <MolWeight> (913)
473.48392

>  <Cat> (913)
S6625

>  <Name> (913)
Temsavir (BMS-626529)

>  <Synonyms> (913)
N/A

>  <Target> (913)
HIV Protease

>  <Form> (913)
Free Base

>  <CAS> (913)
701213-36-7

>  <URL> (913)
http://www.selleck.cn/products/temsavir-bms-626529.html

$$$$

csChFnd80/07312111292D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    9.7085    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    7.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    4.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6538    9.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9146    0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0179    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3279    2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1168    4.1790    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1168    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3279    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
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  7 12  1  0  0  0  0
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M  END
>  <Mol_ID> (914)
6781

>  <Formula> (914)
C23H15F2NO2

>  <MolWeight> (914)
375.3675064

>  <Cat> (914)
S6626

>  <Name> (914)
Brequinar

>  <Synonyms> (914)
NSC 368390, DuP-785

>  <Target> (914)
Dehydrogenase

>  <Form> (914)
Free Base

>  <CAS> (914)
96187-53-0

>  <URL> (914)
http://www.selleck.cn/products/brequinar.html

$$$$
